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2002-1

Ivashkevich, LS   Lyakhov, AS   Selevich, AE   Ilieva, D   Lesnikovich, AL
The crystal structure Of Y2P4O13 from X-ray powder diffraction data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 217, 2002, 605-608.
The crystal structure Of Y2P4O13 has been determined. from X-ray powder
   diffraction data. Y2P4O13 crystallizes in the orthorhombic space group
   C222(1) (No. 20) with a = 17.2817(7) Angstrom, b = 6.9823(4) Angstrom,
   c = 8.5391(3) Angstrom, V = 1030.38(8) Angstrom(3), and Z = 4. The
   structure has been solved by direct methods using EXPO program and
   refined by FULLPROF package. The final R-Bragg value was 9.1%. The
   tetraphosphate anion has the point group 2 symmetry. The yttrium atom
   is seven-coordinated forming strongly distorted octahedron with one
   bifurcated vertex. There are infinite chains of oxygen-bridged ittrium
   atoms miming parallel to the b axis and linked together by the
   tetraphosphate anions with formation of three-dimensional network.
TREOR

2002-2

Filaretov, AA   Zhizhin, MG   Olenev, AV   Gurkin, AA   Bobylev, AP
   Lazoryak, BI   Danilov, VP   Komissarova, LN
Hydrothermal synthesis, structures, and properties: Indium hydrogen
   phosphates (MIn)-In-I(HPO4)(2) (M-I = K, Rb, and NH4)
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY 47, 2002, 1773-1789.
Mixed hydrogen phosphates KIn(HPO4)(2) (I), beta(2)-RbIn(HPO4)(2) (II),
   and (NH4)In(HPO4)(2) (III) were prepared in the In2O3-MH2PO4-H3PO4-HF,
   In2O3-M2CO3-H3PO4-HF (where M = K or Rb), and In2O3(NH4)Cl-H3PO4
   systems under hydrothermal conditions (200degreesC, 20 atm, 96 h). The
   phosphates were characterized by IR and Raman spectroscopy, thermal
   analysis, and electron probe microanalysis. The structure of compound
   II was established by single-crystal X-ray diffraction analysis. The
   crystal structures of compounds I and III were determined by the
   Rietveld method. All compounds crystallized in the monoclinic system
   (space group P2(1)/c, Z= 4); a = 9.6232(1) Angstrom, b = 8.2573(1)
   Angstrom, c = 9.4571(1) Angstrom, beta = 115.72(1)degrees, R-p =
   0.0465, R-wp = 0.0619 for I; a = 9.705(2) Angstrom, b = 8.367(2)
   Angstrom, c = 9.528(2) Angstrom, beta = 116.60(3)degrees, R-1 = 0.0503,
   wR(2) = 0.1464 for II; a = 9.6651(1) Angstrom, b = 8.2763(1) Angstrom,
   c = 9.5964(1) Angstrom, beta = 116.146(1)degrees, R-p = 0.0380, R-wp =
   0.0553 for III. The structures of indium hydrogen phosphates can be
   described as a mixed framework {In[HPO4](2)}(3infinity)(-) of octahedra
   and tetrahedra. Large cavities in the framework are occupied by
   monovalent cations. Second-harmonic-generation measurements
   demonstrated that the crystal structures of compounds I-III have a
   center of symmetry.
TREOR

2002-3

Zhang, QA   Nakamura, Y   Oikawa, K   Kamiyama, T   Akiba, E
New alkaline earth aluminum hydride with one-dimensional zigzag chains
   of [AlH6]: Synthesis and crystal structure of BaAlH5
INORGANIC CHEMISTRY 41, 2002, 6941-6943.
The title hydride and its deuteride were successfully synthesized. The
   crystal structure of the deuteride was determined by time-of-flight
   neutron powder diffraction. BaAlD5 crystallizes with a new orthorhombic
   structure in space group Pna2(1) (No. 33), cell parameters a = 9.194(1)
   Angstrom, b = 7.0403(9) Angstrom, and c = 5.1061(6) Angstrom, Z = 4.
   BaAlH5 is the first example that contains one-dimensional zigzag chains
   of [AlH6] along the crystallographic c axis.
TREOR

2002-4

Cunin, F   Deudon, C   Favier, F   Mula, B   Pascal, JL
First anhydrous gold perchlorato complex: ClO2Au(CIO4)(4). Synthesis
   and molecular and crystal structure analysis
INORGANIC CHEMISTRY 41, 2002, 4173-4178.
Chlorine trioxide, Cl2O6, reacts with Au metal, AuCl3, or HAuCl4.nH(2)O
   to yield the well-defined chloryl salt, ClO2.Au(ClO4)(4). The crystal
   and molecular structure of ClO2Au(CIO4)(4) was solved by a Rietveld
   analysis of powder X-ray diffraction data. The salt crystallizes in a
   monoclinic cell, space group C2/c, with cell parameters a = 15.074(5),
   b = 5.2944(2), and c = 22.2020(2) Angstrom and beta = 128.325(2). The
   structure displays discrete ClO2+ ions lying in channels formed by
   Au(CIO4)(4)(-) stacks. Au is located in a distorted square planar
   environment: Au-O = 1.87 and 2.06 Angstrom. [ClO4] groups are
   monodentate with ClOb = 1.53 and ClOt = 1.39 Angstrom (mean distances;
   O-b, oxygen bonded to Au; O-t, free terminal oxygen). A full
   vibrational study of the Au(ClO4)(4)(-) anion is supported by DFT
   calculations.
TREOR

2002-5

Filaretov, AA   Zhizhin, MG   Komissarova, LN   Danilov, VP   Chernyshev, VV   Lazoryak, BI
Synthesis and structure of the new ammonium indium phosphate
   (NH4)In(OH)PO4
JOURNAL OF SOLID STATE CHEMISTRY 166, 2002, 362-368.
A new ammonium indium phosphate (NH4)In(OH)PO4 was prepared by
   hydrothermal reaction in the In2O3-NH4H2PO4-NH3/OH system (T =
   200degreesC, autogenous pressure, 7 days). The formula (NH4)In(OH)PO4
   was determined on the basis of chemical and thermal analysis (TG/DSC),
   X-ray powder diffraction and IR-spectroscopy. (NH4)In(OH)PO4
   crystallizes in the tetragonal system with space group P4(3)2(1)2 (No.
   96), a - 9.4232(1) Angstrom, 11. 1 766(1) Angstrom, V = 992.45(2)
   Angstrom(3); Z= 8. The crystal structure was refined by the Rietveld
   method (R-w = 6.35%, R-p = 5.10%). The second-harmonic generation study
   confirmed that structure of (NH4)In(OH)PO4 does not have a center of
   symmetry. The cis-InO4(OH)(2) octahedra form helical chains, parallel
   to the c-axis. The In-O-In bonds are nearly equidistant. The chains are
   interconnected by phosphate tetrahedra and create tunnels containing
   the NH4+ ions along the c-axis. (NH4)In(OH)PO4 is isostructural with
   RbIn(OH)PO4.
TREOR

2002-6

Kubota, Y   Honda, T   Plevert, J   Yamashita, T   Okubo, T   Sugi, Y
Synthesis of a new molecular sieve using DABCO-based
   structure-directing agent
CATALYSIS TODAY 74, 2002, 271-279.
A new 1,4-diazabicyclo[2.2.2]octane (DABCO)-based quaternary ammonium
   compound is designed, synthesized, and used as structure-directing
   agent (SDA) for molecular sieve synthesis. Several
   1,1'-alkylenedi(4-aza-1-azonia-2,5-dimethyl-bicyclo [2.2.2] octane)
   type SDAs are used in all-silica synthesis mixtures. Among the SDAs
   tested, the use of 1, 1'-butylenedi-(4-aza-1-azonia-2,5
   5-dimethylbicyclo[2.2.2]octane) gives a new phase (GUS-1), whereas the
   use of other SDAs gives zeolite beta ((*)BEA), ZSM-12 (MTW), and ZSM-5
   (MR). The GUS-1 is indexed in the orthorhombic crystal class with
   refined lattice constants a = 16.4206(4) Angstrom, b = 20.0540(4)
   Angstrom and c = 5.0464(1) Angstrom. The crystalline architecture of
   GUS-1 shows the same [001] projection of the framework as that of
   mordenite (MOR), and is characterized by a one-dimensional 12-membered
   ring channel system that is closely related to the channels of ZSM-12.
   The GUS-1 is stable to heat upon calcination at 700 degreesC in air.
   The calcined material exhibits adsorption capacity that is comparable
   to typical large-pore one-dimensional microporous silicates. The
   behavior of the SDA during synthesis is also discussed.
TREOR

2002-7

Jensen, TR   Hazell, RG   Christensen, AN   Hanson, JC
Hydrothermal synthesis of lithium zinc phosphates: Structural
   investigation of twinned alpha-Li4Zn(PO4)(2) and a high temperature
   polymorph beta-Li4Zn(PO4)(2)
JOURNAL OF SOLID STATE CHEMISTRY 166, 2002, 341-351.
The system LiOH:Zn(NO3)(2):H3PO4:H2O was investigated using
   hydrothermal synthesis techniques in the temperature range 20degreesC <
   T < 602degreesC and pressure range, 1 < p < 2.8 kbar, and the
   crystallization fields of some lithium zinc orthophosphates are
   reported. Small crystals of a twinned lithium zinc phosphate,
   alpha-Li(4)ZH(PO4)(2) were prepared and a structural investigation was
   performed using synchrotron X-ray diffraction: monoclinic, space group
   P2(1) /a, a = 8.096(2) Angstrom, b = 10.242(2) Angstrom, c = 8.106(2)
   Angstrom, beta = 104.73(3)degrees, V = 650.1(2) Angstrom(3) and Z = 4.
   The refinement gave R(F) = 0.042 and wR(F-2) = 0.068 based on 968
   independent reflections and 616 observed, F-o(2) > 3sigma(F-o(2))
   (lambda = 0.9346(1) Angstrom). The cations are tetrahedrally
   coordinated to oxygen, and the structure can be viewed as layers of
   regular ZnO4 and PO4 tetrahedra interconnected by more distorted LiO4
   tetrahedra. Thermal investigation using in situ powder X-ray
   diffraction in the temperature range 20degreesC < T < 900degreesC was
   performed. The reversible phase transition alpha --> Li4Zn(PO4)(2) was
   observed in agreement with previous investigations. A powder pattern
   measured at T = 900degreesC was indexed with a triclinic unit cell:
   space group, P (1) over bar, a = 5.173(3) Angstrom, b = 7.97(1)
   Angstrom, c = 9.92(1) Angstrom, alpha = 80.9(1)degrees, beta =
   126.8(1)degrees and gamma = 106.0(1)degrees, V = 319.8(7) Angstrom(3)
   and Z = 2. The linear thermal expansion of alpha- and
   beta-Li4Zn(PO4)(2) are extracted from powder diffraction data in the
   temperature range RT to 900degreesC.

2002-8

Zhang, QA   Nakamura, Y   Oikawa, K   Kamiyama, T   Akiba, E
Synthesis and crystal structure of Sr2AlH7: A new structural type of
   alkaline earth aluminum hydride
INORGANIC CHEMISTRY 41, 2002, 6547-6549.
The title hydride and its deuteride were successfully synthesized. The
   heavy atom structure and hydrogen positions were determined
   respectively by X-ray Powder diffraction and time-of-flight neutron
   powder diffraction, They crystallize with a new monoclinic structure in
   space group I2 (No. 5); cell parameters: a = 12.575(1) Angstrom, b =
   9.799(1) Angstrom, c = 7.9911(8) Angstrom, beta = 100,270(4)degrees
   (hydride), a = 12.552(1) Angstrom, b = 9.7826(8) Angstrom, c =
   7.9816(7) Angstrom, beta = 100.286(4)degrees (deuteride), Z = 8.
   Sr2AlH7 is the first example that consists of isolated [AlH6] units and
   infinite one-dimensional twisted chains of edge-sharing [HSr4]
   tetrethedra along the crystallographic c axis.
 

2002-9

Kongshaug, KO   Fjellvag, H
Coordination polymers constructed from paddle-wheel building units
JOURNAL OF SOLID STATE CHEMISTRY 166, 2002, 213-218.
The two structurally related coordination polymers [Cu(ndc)
   (pyridine)], CPO-2-Cu, and [Zn(ndc)(3,4-lutidine)], CPO-2-Zn, were
   obtained by hydrothermal reactions between 2,6-naphthalenedicarboxylic
   acid (ndc), pyridine and copper(II) nitrate (CPO-2-Cu) and ndc,
   3,4-lutidine and zinc(II) nitrate (CPO-2-Zn), respectively. The
   compounds are based on the binuclear paddle-wheel building unit. In
   both compounds these building units are connected into 2D sheets by
   naphthalene rings. In the third dimension there are weaker interactions
   involving the axial ligands pyridine and 3,4-lutidine. The sheets are
   stacked so that large ID channels are formed into which the axial
   ligands protrude. The crystal structure of CPO-2-Cu was solved from
   synchrotron powder X-ray data, while the crystal structure of CPO-2-Zn
   was solved from conventional single-crystal X-ray data. Crystal data
   for CPO-2-Cu: Monoclinic space group C2/m (No. 12), a = 10.2252(2), b =
   19.0915(4), c = 8.0521(2)Angstrom, beta = 98.824(1)degrees, V =
   1553.30(7) Angstrom(3) and Z = 4. Crystal data for CPO-2-Zn: Triclinic
   space group P - 1 (No. 2), a = 7.540(1), b = 10.711(1), c = 11.196(2)
   Angstrom, alpha - 66.490(5)degrees, beta = 87.265(6)degrees, chi =
   88.470(6)degrees, V = 828.2(2)Angstrom(3) and Z = 2. The thermal
   properties of both compounds were investigated as well as the magnetic
   properties of CPO-2-Cu.

2002-10

Evans, IR   Evans, JSO   Howard, JAK
Variable temperature structural study of bismuth lead vanadate, BiPb2VO6
JOURNAL OF MATERIALS CHEMISTRY 12, 2002, 2648-2652.
At room temperature, monoclinic BiPb2VO6 is a polar,
   noncentrosymmetric, second harmonic generation active material and its
   crystal structure is among the more complex to be solved ab initio from
   powder diffraction data. In its stability range, BiPb2VO6 also exists
   in a high symmetry, orthorhombic form. Both phases have been
   structurally characterized by a combination of X-ray and neutron
   diffraction data. Their mutual relationship, as well as that to the
   known compounds of the BiM(2)AO(6) (M = Mg, Ca, Mn, Cu, Zn, Pb and A =
   P, V, As) family, has been established.

2002-11

Moussa, SM   Fenton, RR   Hunter, BA   Kennedy, BJ
Polymorphism and phase transitions in bis(glycinato) copper(II). A
   powder diffraction study
AUSTRALIAN JOURNAL OF CHEMISTRY 55, 2002, 331-341.
Powder diffraction methods have been used to establish the structures
   of four known polymorphs of bis(glycinato)copper(II). The two
   cis-modifications are orthorhombic, and the two trans-complexes are
   monoclinic. Refinements of the structures, including the location of
   the hydrogen/deuterium atoms have been achieved utilizing Rietveld
   analysis of powder data. The cis-monohydrate complex crystallizes in
   the space group P2(1)2(1)2(1) with lattice parameters a 10.8053(3), b
   5.2101(1), and c 13.4983(4) Angstrom. Upon dehydration, contraction
   along the a- and c- axes and elongation of the b-axis is observed. The
   anhydrous cis-complex also crystallizes in the space group P212121 with
   lattice parameters a 10.0673(7), b 5.3152(4), and c 13.212(1) Angstrom.
   The trans-hydrated complex crystallizes in the space group I2/a with
   lattice parameters a 14.8218(3), b 5.2321(1), and c 9.6408(2) Angstrom,
   and beta 87.243(1)degrees. Dehydration of the complex affords the
   anhydrous modification which crystallizes in the space group P2(1)/c
   with lattice parameters a 7.0831(6), b 5.1459(4), and c 9.4431(9)
   Angstrom, and beta 107.506(4)degrees. In all four modifications a
   network of hydrogen bonds stabilizes the complex. This study
   illustrates the current capabilities of powder diffraction techniques.

2002-12

Landskron, K   Huppertz, H   Senker, A   Schnick, W
Multianvil synthesis, X-ray powder diffraction analysis, P-31-MAS-NMR,
   and FTIR spektroscopy as well as material properties of gamma-P3N5, a
   high-pressure polymorph of binary phosphorus(V) nitride, built up from
   distorted PN5 square pyramids and PN4 tetrahedra
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 628, 2002, 1465-1471.
The high-pressure phase gamma-P3N5 was synthesized at a pressure of I I
   GPa and a temperature of 1500 degreesC in a multianvil apparatus.
   Partially crystalline P3N5 has been used as a starting material. The
   crystal structure was solved by direct methods on the basis of X-ray
   powder diffraction data and it was refined by the Rietveld method
   (Imm2, a = 1287.21(4), b = 261.312(6), c 440.03(2) pm, Z = 2, R-p =
   0.073, wR(p) = 0.094, R-F = 0.048). gamma-phosphorus nitride
   crystallizes in a three-dimensional network structure built up from
   corner sharing PN4 tetrahedra and trans-edge sharing distorted PN5
   square pyramids. In the P-31-MAS-NMR spectrum two sharp isotropic
   resonances with an intensity ratio of I : 2.02(5) are observed at
   -11.95(3) and -101.72(7) ppm, respectively The IR-spectroscopic and
   thermal properties of gamma-P3N5 are described. Measurement of the
   Vickers hardness resulted in a value of 9.7(21) GPa for sintered
   polycrystalline gamma-P3N5, which is significantly higher than that for
   the partially crystalline normal pressure modification Of P3N5 (5.1(7)
   GPa).

2002-13

Li, HM   Ju, J   Lin, JH
Synthesis and crystal structure of layered beryllium polyborate H2BeB4O8
CHINESE JOURNAL OF INORGANIC CHEMISTRY 18, 2002, 764-768.
A new layered beryllium polyborate H2Be4O8 was synthesized in molten
   boric acid flux. It crystallizes in the monoclinic space group P2(1)/n
   with lattice constants a = 17.75640(15) Angstrom, b =4.2948(1)
   Angstrom, c =7.1532(1) Angstrom, beta = 96. 8797 (9)degrees and V =
   541.574 (9) Angstrom(3). The crystal structure, determined by powder
   X-ray diffraction techniques, is composed of double three-membered ring
   unit [BeB4O11], which is further connected by corner-sharing to form
   two-dimensional layers. The two-dimensional layers are stacked along
   [100] direction and form three-dimensional structure via hydrogen
   bonding.

2002-14   ???

Bock, H   Hinz-Hubner, D   Ruschewitz, U   Naumann, D
Structure of bis(pentafluorophenyl)xenon, Xe(C6F5)(2)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41, 2002, 448-450.
 

2002-15

Grins, J   Esmaeilzadeh, S   Hull, S
Structure and ionic conductivity of Bi6Cr2O15, a new structure type
   containing (Bi12O14)(n)(8n+) columns and CrO42- tetrahedra
JOURNAL OF SOLID STATE CHEMISTRY 163, 2002, 144-150.
Powder samples of the Cr6+-containing compound Bi6Cr2O15 were prepared
   by solid state reaction of Bi2O3 and Cr2O3 in air at 650degreesC. The
   structure was solved and refined using high-resolution neutron powder
   diffraction data in space group Ccc2, with anisotropic thermal
   displacement parameters a = 12.30184(5), h = 19.87492(7), and c =
   5.88162(2) Angstrom, V= 1438.0 Angstrom(3), and 126 variables to R-F =
   1.8%. Bi6Cr2O15 exhibits a new structure type that contains
   (Bi12O14)(n)(8n+) columns, of the kind previously found only for phases
   isotypic with Bi13MO4VO34. Each column is surrounded by eight CrO42-
   tetrahedra. The ionic conductivity of Bi6Cr2O15 was determined by
   impedance measurements to be 3.5 X 10(-5) (Omega cm)(-1) at
   600degreesC.

2002-16

Solovyov, LA   Zaikovskii, VI   Shmakov, AN   Belousov, OV   Ryoo, R
Framework characterization of mesostructured carbon CMK-1 by X-ray
  powder diffraction and electron microscopy
JOURNAL OF PHYSICAL CHEMISTRY B 106, 2002, 12198-12202.
The model of structure and structural transformation of the
   mesostructured carbon material CMK-1 was established by X-ray powder
   diffraction (XRD) and transmission electron microscopy (TEM)
   investigations. The investigations showed that the enantiomeric carbon
   subframeworks formed within the pores of the MCM48 mesoporous template
   used for the material synthesis displaced with respect to one another
   without significant distortions after the dissolution of the silica
   wall of the template. The model proposed agrees well with TEM images
   observed. The XRD structural modeling of CMK- I done using the
   continuous density function technique allowed perfect fit of the
   calculated to the experimental powder diffraction pattern and provided
   geometric characteristics of the material texture. The structural
   characteristics obtained agreed fairly well with TEM analysis and with
   previously reported adsorption data.
 

2002-17

Solovyov, LA   Shmakov, AN   Zaikovskii, VI   Joo, SH   Ryoo, R
Detailed structure of the hexagonally packed mesostructured carbon
   material CMK-3
CARBON 40, 2002, 2477-2481.
Detailed investigation of the ordered mesoporous CMK-3 carbon using XRD
   structural modeling based on the continuous electron density
   representation and the Rietveld technique allowed deriving
   comprehensive and consistent information on the material anatomy. The
   electron density distribution map agrees with carbon 'bridges', which
   seem to be attributed to the material interconnecting carbon nanorods
   in the CMK-3 mesostructure. These carbon 'bridges' are supposed to be
   derived from former complementary mesopores of the SBA-15 template
   used.

2002-18

James, M   Watson, JN
The synthesis and crystal structure of doped uranium brannerite phases
   U1-xMxTi2O6 (M=Ca2+, La3+, and Gd3+)
JOURNAL OF SOLID STATE CHEMISTRY 165, 2002, 261-265.
Doped uranium brannerite phases (U1-xMxTi2O6; M = Ca2+, La3+ and Gd3+;
   x < 0.5) were synthesized at 1400degreesC; the range of solid solution
   was found to vary depending on whether sintering took place in argon or
   air. Powder X-ray diffraction revealed that these phases crystallized
   to form monoclinic (C2/m) structures. In particular, the crystal
   structures of U0.74Ca0.26Ti2O6 (1) (a = 9.8008(2); b = 3.7276(1); c =
   6.8745(1); beta = 118.38(1); V = 220.97(1); Z = 2; R-P = 7.3%; R-B =
   4.6%) and U0.55La0.45Ti2O6 (2) (a = 9.8002(7); b = 3.7510(3); c =
   6.9990(5); beta = 118.37(4); V = 226.40(3); Z = 2; R-P = 4.5%; R-B =
   2.9%) were refined from powder neutron diffraction data, revealing
   planes of corner and edge-sharing TiO6 octahedra separated by 8-fold
   coordinate U/M atoms. The oxygen sites within these structures were
   found to be fully occupied, confirming that the doping of lower valence
   M atoms occurs in conjunction with the oxidation of U(IV) to U(V).

2002-19   ???

AU Gover, RKB   Withers, ND   Allen, S   Withers, RL   Evans, JSO
Structure and phase transitions of SnP2O7
JOURNAL OF SOLID STATE CHEMISTRY 166, 2002, 42-48.
SnP2O7 is a member of the ZrP2O7 family of materials, several of which
   show unusual thermal expansion behavior over certain temperature ranges
   and which show a number of displacive phase transitions on cooling from
   high temperature. Here we describe the structural properties of SnP2O7
   from 100 to 1243K as determined by X-ray and neutron powder
   diffraction. These studies reveal that SnP2O7 shows two phase
   transitions in this temperature range. At room temperature the material
   has a pseudo-cubic 3 X 3 X 3 superstructure. Electron diffraction
   studies show that the symmetry of this structure is P2(1)3 or lower. On
   warming to similar to 560 K it undergoes a phase transition to a
   structure in which the subcell reflections show a triclinic distortion;
   above 830 K the subcell reflections show a rhombohedral distortion.
   Significant hysteresis in cell parameters is observed between heating
   and cooling. The structure of SnP2O7 is discussed with references to
   other members of the AM(2)O(7) family of materials.
 

2002-20

 
Toraya, H   Yamazaki, S
Simulated annealing structure solution of a new phase of dicalcium
   silicate Ca2SiO4 and the mechanism of structural changes from
   alpha-dicalcium silicate hydrate to alpha(L)'-dicalcium silicate via
   the new phase
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 58, 2002, 613-621.
A new phase of dicalcium silicate (Ca2SiO4) was formed by heating
   alpha-dicalcium silicate hydrate [alpha-Ca-2 (SiO4H)OH = alpha-C-2 SH]
   at temperatures of similar to663-763 K, and it was transformed into
   alpha'(L)-Ca2SiO4 (= alpha'(L)-C2S) above similar to1193 K. The crystal
   structure of the new phase (hereafter called x-C2S) has been determined
   by simulated annealing and refined by the Rietveld method using
   synchrotron radiation powder diffraction data. The structure consists
   of isolated SiO4 tetrahedra and a three-dimensional CaOn polyhedral
   network, forming a new structural type of dicalcium silicate. A
   structural change from alpha-C2SH to x-C2S is compelled by large
   displacements of SiO4 tetrahedra, accompanied by dehydration, in the
   direction perpendicular to the two-dimensional Ca(O,OH)(n) polyhedral
   network in alpha-C2SH. With increasing temperature, sizes of CaOn
   polyhedra in x-C2S become too large to confine Ca atoms at the sixfold
   to eightfold coordination sites. Then the structure of alpha-C2S is
   transformed into alpha'(L)-C2S, having eightfold to tenfold
   coordination sites for the Ca atoms.
 

2002-21

Harris, KDM   Johnston, RL   Turner, GW   Tedesco, E   Cheung, EY   Kariuki, BM
Recent advances in the opportunities for solving molecular crystal
   structures directly from powder diffraction data
MOLECULAR CRYSTALS AND LIQUID CRYSTALS 389, 2002, 123-129.
For those solids that can be prepared only as microcrystalline powders,
   and are not suitable for investigation by single crystal diffraction
   methods, it is necessary to carry out structure determination using
   powder diffraction data. Here we highlight recent developments in the
   opportunities for solving molecular crystal structures from powder
   diffraction data, focusing on a direct-space strategy in which a
   hypersurface based on the powder profile R-factor R-wp is searched
   using a Genetic Algorithm. Recent fundamental developments are
   described, and the application of the method is illustrated by the
   structure determination of two oligopeptide materials.
 

2002-22
 

Kaduk, JA
Use of the Inorganic Crystal Structure Database as a problem solving
   tool
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 58, 2002, 370-379.
The information in the Inorganic Crystal Structure Database (ICSD) can
   be used to determine the structures of new compounds by analogy; this
   database is thus a useful tool for practical problem solving. A model
   for the structure of (NH4)Fe(CO3)(OH)(2) [Cmcm, a = 6.6154 (6), b =
   12.0639 (10), c = 6.0263 (5) Angstrom, Z = 4] was found by searching
   the ICSD for compounds with C-centered orthorhombic cells and
   containing C, H, N and O.
   [Al(H2O)(6)](2)[Al(H2O)(5)(SO4)](2)-(H3O)(2)(SO4)(5) [P (1) over bar, a
   = 12.5881 (5), b = 13.0726 (5), c = 7.3354 (2) Angstrom, alpha =
   108.162 (2), beta = 70.536 (2), gamma = 112.658 (2)degrees, Z = 1] is
   isostructural to a Cr compound of the same stoichiometry, which was
   located by searching on the formula type ANX = A4B7X52. Suitable models
   for MgCl2(H2O)(4) [P2(1)/c, a = 5.9001 (9), b = 7.2709 (7), c = 8.4199
   (7) Angstrom, beta = 111.007 (15)degrees, Z = 2], MgCl2(H2O)(2) [C2/m,
   a = 7.3886 (29), b = 8.5498 (24), c = 3.6488 (17) Angstrom, beta =
   98.96 (3)degrees, Z = 2], and MgCl2(H2O) [Pnma, a = 8.899 (7), b =
   3.6339 (20), c = 11.398 (8) Angstrom, Z = 4] were located by combining
   searches on chemistry and formula type. Quantum-chemical calculations
   were performed on all five structures to locate the H-atom positions
   and to obtain quantitative understanding of the hydrogen bonding
   important in all the structures.
 

2002-23
 
 
 
 

Metastable NaYF4 fluorite at high pressures and high temperatures
Grzechnik-A; Bouvier-P; Crichton-WA; Farina-L; Kohler-J
SOLID-STATE-SCIENCES. JUL 2002; 4 (7) : 895-899
The new polymorph is of the gagarinite-type (P6(3)/m. Z = 1) with partially ordered cations, the formula being Na1.5Y1.5F6.

Crystal structure of [VOCl2(H2O)(C6H8O2)(2)] from powder diffraction data
Lasocha-W; Grybos-R
JOURNAL-OF-MOLECULAR-STRUCTURE. NOV 6 2002; 641 (2-3) : 153-157
aquadichlorobis(2-hydroxy-3-methyl-2-cyclopenten-1-one) oxovanadium(IV)-VO6Cl2Cl2H18 was solved by powder diffraction method. Space group C2/c(15),

Ab initio structure solution of the polymer electrolyte poly(ethylene oxide)(3): LiAsF6
Martin-Litas-I; Andreev-YG; Bruce-PG
CHEMISTRY-OF-MATERIALS. MAY 2002; 14 (5) : 2166-2170
PEO3:LiAsF6 has been determined ab initio from X-ray and neutron powder diffraction data using a simulated annealing approach in direct crystallographic space.

Crystal structure and morphology of the NdSr2RuCu2Oy compound
Vecchione-A; Gombos-M; Pace-S; Marchese-L; Cerrato-G; Tedesco-C; Stephens-PW; Noce-C
EUROPEAN-PHYSICAL-JOURNAL-B. MAR 2002; 26 (1) : 51-55
NdSr2RuCu2Oy,. The crystal structure of this material has been determined by a combined high-resolution electron microscopy, selected area electron diffraction and high-resolution X-ray powder diffraction study.

Synthesis, characterization and structure determination of two novel layered aluminophosphates templated by 2-methylpiperazine
Tuel-A; Gramlich-V; Baerlocher-C
MICROPOROUS-AND-MESOPOROUS-MATERIALS. NOV 2002; 56 (2) : 119-130
(C5N2H14)(3)(H2O)(10) \ [Al6P8O32(H2O)(2)], P3 (no. 143) and (C5N2H14)(4.5)(H2O)(2.5) \ [Al9P12O48], P2(1)/c

Tetraaryl biphenyl diamine hole transport materials: a structural study utilizing both single crystal and high resolution powder diffraction
Kennedy-AR; Smith-WE; Tackley-DR; David-WIF; Shankland-K; Brown-B; Teat-SJ
JOURNAL-OF-MATERIALS-CHEMISTRY. 2002; 12 (2) : 168-172
The crystal structure of TPD-4, is derived from high resolution powder diffraction techniques.

A new anion conductive bismuth-vanadium oxyfluoride
Akopjan-AV; Serov-TV; Dolgikh-VA; Ardaschnikova-EI; Lightfoot-P
JOURNAL-OF-MATERIALS-CHEMISTRY. 2002; 12 (5) : 1490-1494
Bi2VO5F0.7 , has been determined from powder X-ray and neutron diffraction data, I4mm,

Structure elucidation of a novel aluminum methylphosphonate, Al-3(CH3PO3)2 .O.(OH)(3), through a combination of X-ray powder diffraction, solid-state NMR spectroscopy, and computational energy minimization
Edgar-M; Carter-VJ; Grewal-P; Sawers-LJ; Sastre-E; Tunstall-DP; Cox-PA; Lightfoot-P; Wright-PA
CHEMISTRY-OF-MATERIALS. AUG 2002; 14 (8) : 3432-3439
Al-3(CH3PO3)(2).O.(OH)(3), direct methods crystallographic programs tailored to X-ray powder diffraction. Pmnb

Synthesis and structure of fluoride-containing GeO2 analogues of zeolite double four-ring building units
Villaescusa-LA; Lightfoot-P; Morris-RE
CHEMICAL-COMMUNICATIONS. 2002;  (19) : 2220-2221
Double four-membered ring (D4R) anionic building units [Ge8O12(OH)(8)F](-) have been synthesised hydrothermally and their structures solved from powder X-ray diffraction.

Structure-property correlations in the new ferroelectric Bi5PbTi3O14Cl and related layered oxyhalide intergrowth phases
Kusainova-AM; Stefanovich-SY; Irvine-JTS; Lightfoot-P
JOURNAL-OF-MATERIALS-CHEMISTRY. 2002; 12 (12) : 3413-3418

X-ray mapping in heterocyclic design: VI. X-ray diffraction study of 3-(isonicotinoyl)-2-oxooxazolo[3,2-a]pyridine and the product of its hydrolysis
Rybakov-VB; Babaev-EV; Pasichnichenko-KY; Sonneveld-EJ
CRYSTALLOGRAPHY-REPORTS. JAN-FEB 2002; 47 (1) : 69-74
3-(isonicotinoyl)-2-oxooxazolo[3,2-a]pyridine, C13H8N2O3, (1) is determined by X-ray powder diffraction analysis.  Pna2(1). The structure is solved by the grid search procedure and refined by the Reitveld method

Structure of haloform intercalated C-60 and its influence on superconductive properties
Dinnebier-RE; Gunnarsson-O; Brumm-H; Koch-E; Stephens-PW; Huq-A; Jansen-M
SCIENCE-. APR 5 2002; 296 (5565) : 109-113

Crystal structure of K-2[C2O6] - First proof of existence and constitution of a peroxodicarbonate ion
Dinnebier-RE; Vensky-S; Stephens-PW; Jansen-M
ANGEWANDTE-CHEMIE-INTERNATIONAL-EDITION. 2002; 41 (11) : 1922-1924,1817

Reversible dimerization of C-60 molecules in the crystal structure of the bis(arene)chromium fulleride [Cr(C7H8)](2)C-60
Honnerscheid-A; Dinnebier-R; Jansen-M
ACTA-CRYSTALLOGRAPHICA-SECTION-B-STRUCTURAL-SCIENCE. JUN 2002; 58 Part 3 Special Iss. 2 : 482-488

The structure of the blue luminescent delta-phase of tris(8-hydroxyquinoline)aluminium(III) (Alq(3))
Colle-M; Dinnebier-RE; Brutting-W
CHEMICAL-COMMUNICATIONS. 2002;  (23) : 2908-2909

Quinoline N-oxide dihydrate from powder data
Ivashevskaja-SN; Aleshina-LA; Andreev-VP; Nizhnik-YP; Chernyshev-VV
ACTA-CRYSTALLOGRAPHICA-SECTION-E-STRUCTURE-REPORTS-ONLINE. AUG 2002; 58 Part 8 : o920-o922
The structure of quinoline N-oxide dihydrate, C9H7NO.2H(2)O, has been determined from X-ray powder diffraction data, using grid search technique and a bond-restrained Rietveld refinement.

Synthesis and crystal structure of new double indium phosphates (M3In)-In-I(PO4)(2) (M-I = K and Rb)
 Zhizhin-MG; Filaretov-AA; Olenev-AV; Chernyshev-VV; Spiridonov-FM; Komissarova-LN
CRYSTALLOGRAPHY-REPORTS. SEP-OCT 2002; 47 (5) : 773-782
K3In(PO4)(2)  is solved using the Patterson function and refined by the Rietveld method.

Bis(mu-quinoline N-oxide-kappa O-2 : O)bis[dichloro-copper(II)], a powder diffraction study
Ivashevskaja-SN; Aleshina-LA; Andreev-VP; Nizhnik-YP; Chernyshev-VV
ACTA-CRYSTALLOGRAPHICA-SECTION-E-STRUCTURE-REPORTS-ONLINE. DEC 2002; 58 Part 12 : M721-M723
The crystal structure of the title compound, [ Cu2Cl4( C9H7NO) (2)], has been determined from powder diffraction data.

Structure solution of a novel aluminium methylphosphonate using a new simulated annealing program and powder X-ray diffraction data
Edgar-M; Carter-VJ; Tunstall-DP; Grewal-P; Favre-Nicolin-V; Cox-PA; Lightfoot-P; Wright-PA
CHEMICAL-COMMUNICATIONS. 2002;  (8) : 808-809
Al-2(CH3PO3)(3), has been solved from laboratory X-ray powder diffraction data by simulated annealing of five independent structural sub-units.

Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes
Greig-LM; Kariuki-BM; Habershon-S; Spencer-N; Johnston-RL; Harris-KDM; Philp-D
NEW-JOURNAL-OF-CHEMISTRY. 2002; 26 (6) : 701-710

Structure of compounds E(SnMe3)(4) (E = Si, Ge) as seen by high-resolution X-ray powder diffraction and solid-state NMR
Dinnebier-RE; Bernatowicz-P; Helluy-X; Sebald-A; Wunschel-M; Fitch-A; van-Smaalen-S
ACTA-CRYSTALLOGRAPHICA-SECTION-B-STRUCTURAL-SCIENCE. FEB 2002; 58 Part 1 : 52-61

Decomposition of silver carbonate; the crystal structure of two high-temperature modifications of Ag2CO3
Norby-P; Dinnebier-R; Fitch-AN
INORGANIC-CHEMISTRY. JUL 15 2002; 41 (14) : 3628-3637
Ag2CO3  the structures of the two high-temperature phases were determined by direct methods and refined using the Rietveld method:

Crystal structures of hydrofluorocarbons from powder X-ray diffraction data: HFC-134a and HFC-152a
Brunelli-M; Fitch-AN
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 2002; 217 (7-8) : 395-400
1,1,1,2-tetrafluoroethane (HFC-134a) and 1,2-difluoroethane (HFC-152a) were solved by autoindexing, intensity extraction and direct methods with the EXPO program, and refined via the Rietveld method.  P2(1)/c, and  Pc.

Synthesis and characterization of new lamellar templated titanium(IV) phosphates with perforated layers: MIL-28(n) or Ti3O2X2(HPO4)(x)(PO4)(y).(N2CnH2n+6)(z).(H2O)(2) (n=2, 3; x=0, 2; y=4,2; z=3,2; X = F, OH)
Serre-C; Taulelle-F; Ferey-G
CHEMISTRY-OF-MATERIALS. MAR 2002; 14 (3) : 998-1003
MIL-28(3) or [Ti3O2(OH)(2)(HPO4)(2)(PO4)(2)].(NH3-(CH2)(3)-NH3)(2).(H2O)(2) has been determined ab initio from powder diffraction data and was refined in the orthorhombic space group Fm2m

Two chain gallium fluorodiphosphates: synthesis, structure solution, and their transient presence during the hydrothermal crystallisation of a microporous gallium fluorophosphate
Millange-F; Walton-RI; Guillou-N; Loiseau-T; O'-Hare-D; Ferey-G
CHEMICAL-COMMUNICATIONS. 2002;  (8) : 826-827
Two novel gallium fluorodiphosphates have been isolated and their structures solved ab initio from powder X-ray diffraction data

The first 3-D ferrimagnetic nickel fumarate with an open framework: [Ni-3(OH)(2)(O2C-C2H2-CO2)(H2O)(4)].2H(2)O
Guillou-N; Pastre-S; Livage-C; Ferey-G
CHEMICAL-COMMUNICATIONS. 2002;  (20)  2358-2359
A three-dimensional nickel fumarate has been isolated by hydrothermal reaction and its structure solved from powder X-ray diffraction

Structure of C-15-, C-17- and C-19-mono-acid beta-triacylglycerols
Helmholdt-RB; Peschar-R; Schenk-H
ACTA-CRYSTALLOGRAPHICA-SECTION-B-STRUCTURAL-SCIENCE. FEB 2002; 58 Part 1  134-139
beta-1,2,3-tris(pentadecanoyl)glycerol (beta-C15C15C15), beta-1,2,3-tris(heptadecanoyl)glycerol (beta-C17C17C17) and beta-1,2,3-tris(nonadecanoyl)glycerol (beta-C19C19C19) have been determined from high-resolution X-ray powder diffraction data. Grid search .

Spin crossover in hexakis(1-(2-chloroethyl)-tetrazole)iron(II) complexes; synthesis and magnetic properties
Stassen-AF; Dova-E; Ensling-R; Schenk-H; Gutlich-P; Haasnoot-JG; Reedijk-J
INORGANICA-CHIMICA-ACTA. JUN 27 2002; 335  61-68
[Fe(teec)6](BF4)2 has been determined using X-ray synchrotron powder diffraction.

The crystal structure of the decomposition product NH4HC2O4 from powder diffraction data
Audebrand-N; Louer-D
 ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 2002; 217 (1)  35-40
NH4HC2O4, P2(1)/c,

New open-framework ammonium and amine cadmium zirconium oxalates with helical structures
Jeanneau-E; Audebrand-N; Louer-D
CHEMISTRY-OF-MATERIALS. MAR 2002; 14 (3)  1187-1194
2[NH4](+)[CdZr(C2O4)(4)](2-) . 3.9H(2)O, P6(4)22  ; II, [C2N2H10](2+)[CdZr(C2O4)(4)](2-).4.4H(2)O, P3(1)12 (no. 151).

Very large breathing effect in the first nanoporous chromium(III)-based solids - MIL-53 or Cr-III(OH). {O2C-C6H4-CO2} {HO2C-C6H4-CO2H}(x) H2Oy
Serre-C; Millange-F; Thouvenot-C; Nogues-M; Marsolier-G; Louer-D; Ferey-G
JOURNAL-OF-THE-AMERICAN-CHEMICAL-SOCIETY. NOV 13 2002; 124 (45)  13519-13526
MIL-53as , Pnam ; MIL-53ht , Imcm ; MIL-53It , C2/c

Building layered structures from hydrogen bonded molecular units and 1D metal phosphonate chains: synthesis, characterization and crystal structures of N,N '-dimethyl-N,N '-ethylenediamine-bis(methylenephosphonic acid), its Ni(II) and Pb(II) complexes
Mao-JG; Wang-ZK; Clearfield-A
JOURNAL-OF-THE-CHEMICAL-SOCIETY-DALTON-TRANSACTIONS. 2002;  (24) : 4541-4546
The diphosphonic acid, N,N'-dimethyl-N,N'-ethylenediamine-bis(methylenephosphonic acid) (H4L) 1, along with its Ni(II) and Pb(II) complexes, have been synthesized and structurally determined.

The role of deprotonation of the ligand on the structures of metal phosphonates: synthesis, characterization and crystal structures of two new metal diphosphonates with a 1D double chain and a 2D layer structure
Mao-JG; Wang-Z; Clearfield-A
JOURNAL-OF-THE-CHEMICAL-SOCIETY-DALTON-TRANSACTIONS. 2002;  (23) : 4457-4463
Reactions of N-methyl-iminobis(methylenephosphonic acid), CH3N(CH2PO3H2)(2), (H4L) with divalent metal nitrates in aqueous solution afforded two new metal diphosphonates with different structures. Zn(H2L)(H2O) (1) ;  Cd(H3L)(2).2H(2)O (2).

New lead inorganic-organic hybrid microporous and layered materials: Synthesis, properties, and crystal structures
Mao-JG; Wang-ZK; Clearfield-A
INORGANIC-CHEMISTRY. NOV 18 2002; 41 (23) : 6106-6111
Two new lead(II) phosphonates, namely, Pb-2{PMIDA}.1.5H(2)O (1) (H(4)PMIDA = H2O3PCH2N(CH2CO2H)(2)) and Pb(H2L) (2) (H4L = CH3N(CH2PO3H2)(2)), have been synthesized

Hydrothermal synthesis, characterization and crystal structures of two new zinc(II) phosphonates: Zn-2[(O3PCH2)(2)NHCH2CO2] and Zn-2[HO3PCH2NH(CH2PO3)(2)]
Mao-JG; Wang-ZK; Clearfield-A
NEW-JOURNAL-OF-CHEMISTRY. 2002; 26 (8) : 1010-1014
 Zn-2[(O3PCH2)(2)NHCH2CO2] (complex 1) is hexagonal, P6(1),
Zn-2[HO3PCH2NH(CH2PO3)(2)] (complex 2) is also hexagonal, P6(1)

Synthesis and crystal structures of copper(II) diphosphonatoalkanes: C-4 and C-5
Arnold-DI; Ouyang-X; Clearfield-A
CHEMISTRY-OF-MATERIALS. MAY 2002; 14 (5) : 2020-2027
Cu-2[(O3PC4H8PO3)(H2O)].2H(2)O (1) and Cu-2[(O-3-PC5H10PO3)(H2O)(2)].2.8H(2)O (2), have been synthesized and their crystal structures solved from X-ray powder data.

Synthesis, characterization, and crystal structures of two divalent metal diphosphonates with a layered and a 3D network structure
Mao-JG; Wang-ZK; Clearfield-A
INORGANIC-CHEMISTRY. MAY 6 2002; 41 (9) : 2334-2340
Mn(H3L)(2).2H(2)O (complex 1) ,
Zn-3(HL)(2) (complex 2)

Critical role of diffraction simulation in establishing the crystal and  molecular structures of poly(biaryl ether ketone)s
Aldred-PL; Colquhoun-HM; Williams-DJ; Blundell-DJ
MACROMOLECULES-. DEC 3 2002; 35 (25)  9420-9425
Molecular modeling and diffraction simulation studies of the biphenyl-based poly(ether ketone)s [O-Ar-Ar-O-Ar-CO-Ar-Ar-CO-Ar-](n) (3) and [-O-Ar-Ar-CO -Ar-](n) (4, Ar = 1,4-phenylene), coupled with data obtained from an oligomer single-crystal study, have enabled their crystal and molecular structures to be determined from X-ray powder data.

 [Cu(imidazole)2(CO3)].H2O - an intermediate in the formation of the copper bis-imidazolate polymer (blue phase),
N. Masciocchi, S. Bruni, E. Cariati, S. Galli, A. Sironi,
Zeit. Krist., (2002), 217, 131.

Alkyne oligomerization catalyzed by molybdenum(0) complexes ,
G.A.Ardizzoia, S.Brenna, G.LaMonica, A.Maspero, N.Masciocchi,
J.Organomet.Chem., (2002), 649, 173.

Synthesis, structure and magnetism of homologous series of polycrystalline cobalt alkane mono- and dicarboxylate soaps,
J.M.Rueff, N.Masciocchi, P.Rabu, A.Sironi, A.Skoulios,
Chem.Eur.J., (2002), 8, 1813.

The crystal structure of the organometallic polymer [Pd{CH2C(O)Me}Cl]n, determined by X-ray powder diffraction methods,
N.Masciocchi, F.Ragaini, A.Sironi,
Organomet., 2002, 21, 3489.

X-ray Powder Diffraction Study of Organometallic Polymers: [Ru(L)(CO)2]n (L = 2,2-Bipyridine or 1,10 Phenanthroline),
N.Masciocchi, A. Sironi, S. Chardon-Noblat, A. Deronzier,
Organomet., 2002, 21, 4009.

One-dimensional polymers containing strictly collinear metal ions: synthesis and XRPD characterization of homoleptic binary metal pyrazolates,
N. Masciocchi, G.A. Ardizzoia, S. Brenna, G. LaMonica, A. Maspero, S. Galli, A. Sironi,
Inorg.Chem. (2002) 41, 6080.

Preparation, Characterization and Structure of Zirconium Fluoride Alkylamino- N,N-bis Methylphosphonates: a New Design for Layered Zirconium Diphosphonates with a Poorly Hindered Interlayer Region.
Costantino U; Nocchetti M; Vivani R.
J. Am. Chem. Soc., 124 (2002) 8428-8434.
ZrF(O3PCH2)(2)NHC5H11,  F2(1)/c.

Crystal engineering on layered zirconium phosphonates. Crystal  structure (from X-ray powder data) and non-covalent interactions on the layered zirconium compound of 4-[bis(phosphonomethyl)amino]butanoic acid.
Vivani R; Costantino U; Nocchetti M.
J. Mater. Chem., 12 (2002) 3254-3260.
ZrHF(O3PCH2)(2) NHC3H6CO2, P2(1)/c

Powder diffraction study of the hydrogen bonds in nitroxoline and its hydrochloride
Yatsenko AV, Paseshnichenko KA, Chernysshev VV, Schenk H
Acta Cryst. C58 (2002) 019-021.

The solid state structures of potassium and rubidium salicylate by high resolution X-ray powder diffraction
Dinnebier RE, Jelonek S, Sieler J, Stephens PW
Z. Anorg. Allg. Chem. 628 (2002) 363-368.

Structure prediction as a tool for solution of the crystal structures of metallo-organic complexes using powder X-ray diffraction data
Bond AD, Jones W
Acta Cryst. B58 (2002) 233-243.

One-dimensional spin chains from Cu-II ions and 2,5-bis(pyrazol-1-y1)1,4-dihydroxybenzene
Dinnebier R, Lenner HW, Ding L, Shankland K, David WIF, Stephens PW, Wagner M
Z. Anorg. Allg. Chem. 628 (2002)310-314.

Crystal structures of R-thiocamphor
Brunelli M, Fitch A, Mora AJ
Z. Kristallogr. 217 (2002) 83-87.

Synthesis and structure determination by ZEFSAII of SSZ-55: A new high-silica, large-pore zeolite
Wu-MGG; Deem-MW; Elomari-SA; Medrud-RC; Zones-SI; Maesen-T; Kibby-C; Chen-CY; Chan-IY
JOURNAL-OF-PHYSICAL-CHEMISTRY-B. JAN 17 2002; 106 (2) : 264-270
zeolite SSZ-55, Cmc21,  The framework topology and symmetry of SSZ-55 were determined by the Monte Carlo method ZEFSAII.

The crystal structure of 3-methyluracil from X-ray powder diffraction data
Portalone,-G.; Ballirano,-P.; Maras,-A.
Journal-of-Molecular-Structure. 8 May 2002; 608(1): 35-9
3-methyluracil, Pbnm,  conventional monochromatic X-ray powder diffraction data,  solved by direct methods

Synthesis, structure determination and properties of MIL-53as and MIL-53ht: the first Cr-III hybrid inorganic-organic microporous solids: Cr-III(OH).{O2C-C6H4-CO2}.{HO2C-C6H4-CO2H}(x)
Millange-F; Serre-C; Ferey-G
CHEMICAL-COMMUNICATIONS. 2002;  (8) : 822-823
The first three-dimensional chromium(III) dicarboxylate compounds have been  isolated and their structures solved from powder X-ray diffraction data.

Structure of nanocrystalline anatase solved and refined from electron powder data
Weirich-TE; Winterer-M; Seifried-S; Mayer-J
ACTA-CRYSTALLOGRAPHICA-SECTION-A. JUL 2002; 58 Part 4 : 308-315
Energy-filtered Debye-Scherrer electron powder data have been successfully employed to determine the structure of nanocrystalline anatase (TiO2). The performed structure analysis includes determining the unit cell, space group, solving the structure via direct methods from extracted intensities and refining the structure using the Rietveld technique. The result of the present study shows that the methods originally developed for determining structures from X-ray powder data work equally well with data from electron powder diffraction.

Supramol - a program for structure analysis of intercalates using molecular simulations: the structure of VOPO4.C6H4O2
Koudelka-B; Capkova-P
JOURNAL-OF-MOLECULAR-MODELING. 2002; 8 (5) : 184-190
A method of structure analysis of intercalates has been developed that uses a combination of molecular simulations with powder diffraction.
vanadyl phosphate intercalated with p-benzoquinone, I4/m,
the high temperature phase of vanadyl phosphate intercalated with dioxane, C2/m

The crystal structure determination of the crystalline layered silicic acid  H-RUB-18
Borowski-M; Marler-B; Gies-H
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 2002; 217 (6) : 233-241
H-RUB-18 (chemical composition: Si4O7(OH)(2))  Crystal chemical considerations and solid state NMR spectroscopy allowed to establish a rough model of the structure which was optimized by forcefield molecular dynamics (MD) simulations. A subsequent Rietveld refinement in space group I4(1)/amd confirmed the model

Hydrothermal synthesis, structure determination from powder data of a three-dimensional zirconium diphosphate with an exceptionally high thermal stability: Zr(O3P-(CH2)-PO3) or MIL-57
Serre-C; Ferey-G
JOURNAL-OF-MATERIALS-CHEMISTRY. AUG 2002; 12 (8) : 2367-2369
Zr(O3P-(CH2)-PO3) or MIL-57  , P21/c, solved ab initio from laboratory powder X-ray diffraction data.

Hydrothermal synthesis and X-ray powder structure determination of a novel layered tin(IV) phosphate, Sn(HPO4)(2).(NH3)(0.4)(H2O)(0.6)
Roces-L; Khainakov-SA; Garcia-JR; Pertierra-P; Salvado-MA; Garcia-Granda-S
INORGANIC-CHEMISTRY-COMMUNICATIONS. SEP 2002; 5 (9) : 685-689
Sn(HPO4)(2) . (TH3)(0.4)(H2O)(0.6),  R-3,

Hydrothermal synthesis, thermal behaviour and structure determination from powder data of a porous three-dimensional europium trimesate: Eu-3(H2O)(OH)(6)[C6H3(CO2)(3)]center dot 3H(2)O or MIL-63
Serre-C; Ferey-G
JOURNAL-OF-MATERIALS-CHEMISTRY. 2002; 12 (10) : 3053-3057
MIL-63 or Eu -3(H2O)(OH)(6)[C6H3(CO2)(3)].3H(2)O, P21/n,

LiNa2AlF6: a powder structure solution
Kirik-SD; Zaitseva-JN; Yakimov-IS; Golovnev-NN
ACTA-CRYSTALLOGRAPHICA-SECTION-C-CRYSTAL-STRUCTURE-COMMUNICATIONS. NOV  2002; 58 Part 11 : I159-i160
LiNa2AlF6

Unexpected molecular structure from laboratory powder diffraction data
Chernyshev-VV; Yatsenko-AV; Kuvshinov-AM; Shevelev-SA
JOURNAL-OF-APPLIED-CRYSTALLOGRAPHY. DEC 2002; 35 Part 6 : 669-673
2,4-dinitro-N-phenyl-6 -(phenylazo)benzamide, (I),
N-(2-methoxyphenyl)-2-(2-methoxyphenylazo)-4,6 -dinitrobenzamide, (II), and
N-methyl-2,4-dinitro-N-phenyl-6-(phenylazo) benzamide, (III),
were determined from low-resolution laboratory powder diffraction data. - Based on the correct molecular structure of (I), the crystal structures of ( II) and (III) were routinely solved by the grid search technique.

Structure determination of the anhydrous form of MIL-3K: a vanadodiphosphonate with a 3D hybrid framework
Kongshaug-KO; Riou-D
JOURNAL-OF-THE-CHEMICAL-SOCIETY-DALTON-TRANSACTIONS. 2002;  (22) : 4152-4155
((KV2O3)-O-IV/V{O3P-(CH2)(2) -PO3} or MIL-3K(an)) , P-1, determined from X-ray powder diffraction

Determination of the crystal and magnetic structures of Rn+1Co3n+5B2n (n=1,  2, and 3; R=Pr, Nd, and Dy)
Zlotea-C; Chacon-C; Isnard-O
JOURNAL-OF-APPLIED-PHYSICS. DEC 15 2002; 92 (12) : 7382-7388
Rn+1Co3n+5B2n compounds (R=Pr,  Nd, and Dy; n=1, 2, and 3) have been studied by high-resolution powder   neutron diffraction and magnetization measurements.

C-H...O hydrogen bond mediated chain reversal in a peptide containing a gamma-amino acid residue, determined directly from powder X-ray diffraction data
Cheung-EY; McCabe-EE; Harris-KDM; Johnston-RL; Tedesco-E; Raja-KMP; Balaram -P
ANGEWANDTE-CHEMIE-INTERNATIONAL-EDITION. 2002; 41 (3) : 494-496

Three-dimensional structure determination of N-(p-tolyl)-dodecylsulfonamide from powder diffraction data and validation of structure using solid-state NMR spectroscopy
Rajeswaran-M; Blanton-TN; Zumbulyadis-N; Giesen-DJ; Conesa-Moratilla-C; Misture-ST; Stephens-PW; Huq-A
JOURNAL-OF-THE-AMERICAN-CHEMICAL-SOCIETY. DEC 4 2002; 124 (48) : 14450-14459
N-(p-tolyl)-dodecylsulfonamide, P21/c, combination of powder XRD data, several computational packages involving Monte Carlo simulations and ab initio quantum mechanical calculations, and experimental solid-state NMR chemical shifts.

Determination and Rietveld refinement of the crystal structure of Li0.50Ni0.25TiO(PO4) from powder X-ray and neutron diffraction
Manoun-B; El-Jazouli-A; Gravereau-P; Chaminade-JP; Bouree-F
POWDER-DIFFRACTION. DEC 2002; 17 (4) : 290-294
Li0.50Ni0.25TiO(PO4), P21/c, determined from conventional X-ray and neutron powder diffraction data.

Synthesis, crystal structure determination from X-ray powder diffractometry  and vibrational spectroscopy of the tricyanomelaminate monohydrates M-3[C6N9]center dot H2O (M = K, Rb)
Irran-E; Jurgens-B; Schnick-W
SOLID-STATE-SCIENCES. OCT 2002; 4 (10) : 1305-1311
Rb-3n[C6N9].H2O,  P1, synchrotron X-ray powder diffraction data

Ab initio crystal structure determination of Na2Si3O7 from conventional  powder diffraction data
Kahlenberg-V; Marler-B; Acevedo-JCM; Patarin-J
SOLID-STATE-SCIENCES. OCT 2002; 4 (10) : 1285-1292
Na2Si3O7, P21/c, direct methods using integrated intensities of conventional X-ray powder diffraction data

The crystal structure and magnetic properties of the 1-dimensional dihalide -bridged polymers dichlorobis(thiazole)cobalt(II) and bromobis(thiazole)-cobalt(II)
JAMES-M; HORVAT-J
The-Journal-of-physics-and-chemistry-of-solids. 2002; 63 (4) : 657-663
Co(thiazole)2X2  (X = Cl (1), Br(2))  C2/c, Powder X-ray and neutron diffraction measurements were used for structural determination.

Crystal and molecular structures of poly(1,4-phenylenesulfone) and its trisulfone and tetrasulfone oligomers
COLQUHOUN-Howard-M; ALDRED-Peter-L; KOHNKE-Franz-H; HERBERTSON-Penelope-L; BAXTER-Ian; WILLIAMS-David-J
Macromolecules-. 2002; 35 (5) : 1685-1690
poly(1,4-phenylenesulfone), [1,4-ArSO2]n (Ar = 1,4-phenylene),
and its tetrasulfone oligomer ArSO2ArSO2ArSO2ArSO2Ar (Ar = phenyl or 1,4-phenylene)
 from X-ray powder diffraction data interfaced to molecular simulation and diffraction modeling.

Ab initio structure determination of new boride CePt3B, a distorted variant of CaTiO3
SOLOGUB-O-L; HESTER-J-R; SALAMAKHA-P-S; LEROY-E; GODART-C
Journal-of-alloys-and-compounds. 2002; 337 (1-2) : 10-17
CePt3B, P4mm, from conventional and synchrotron radiation,

Ab initio structure determination of a new compound, <beta>-SrGaBO4, from powder X-ray diffraction data
YANG-Z; LIANG-J-K; CHEN-X-L; CHEN-J-R
Journal-of-solid-state-chemistry. 2002; 165 (1) : 119-124
<beta>-SrGaBO4, P21212, powder X-ray diffraction data, by direct methods.

Bridging the gap: structure determination of the red polymorph of tetrahexylsexithiophene by Monte Carlo simulated annealing, first -principles DFT calculations and Rietveld refinement
NEUMANN-Marcus-A; TEDESCO-Consiglia; DESTRI-Silvia; FERRO-Dino-R; PORZIO -William
Journal-of-applied-crystallography. 2002; 35 (p.3) : 296-303
red polymorph of tetrahexylsexithiophene (THST), C2/m,  X-ray powder diffraction data by a direct-space Monte Carlo simulated-annealing approach. First-principles density functional theory (DFT) calculations are used to distinguish between three nearly identical solutions in the space groups C2/m, C2 and P1

Two ammonium templated gallophosphates: synthesis and structure determination from powder diffraction data of 2D and 3D-GAPON
BONHOMME-Francois; THOMA-Steven-G; NENOFF-Tina-M
Microporous-and-mesoporous-materials. 2002; 53 (1-3) : 87-96
[Ga(PO4)(OH)] [NH4] (2D-GAPON),  P21/m
[Ga2(PO4)3]3+.3[NH4]+ (3D-GAPON),  C2/c,

Synthetic hydrocerussite, 2PbCO3.Pb(OH)2, by X-ray powder diffraction
MARTINETTO-Pauline; ANNE-Michel; DOORYHEE-Eric; WALTER-Philippe; TSOUCARIS -Georges
Acta-crystallographica-Section-C-Crystal-structure-communications. 2002; 58   (p.6) : i82-i84
Pb3(CO3)2(OH)2], X-ray powder, Patterson function

X-ray powder structure determination and thermal behavior of a new modification of Pb(II) selenite
LAHTINEN-Manu; VALKONEN-Jussi
Chemistry-of-materials. 2002; 14 (4) : 1812-1817
PbSeO3, P21/c, conventional X-ray powder diffraction data. Direct methods and Rietveld refinement techniques were used for the structure determination.

Two new three-dimensional vanadium(III) and iron(III) phosphites templated  by ethylenediamine: (C2H10N2)0.5[M(HPO3)2].  Ab initio structure determination, spectroscopic, and magnetic properties
FERNANDEZ-Sergio; MESA-Jose-L; PIZARRO-Jose-L; LEZAMA-Luis; ARRIORTUA-Maria  -I; ROJO-Teofilo
Chemistry-of-materials. 2002; 14 (5) : 2300-2307
(C2H10N2)0.5[V(HPO3)2], P2/c

Structure determination at room temperature and phase transition  studies above Tc in ABi4Ti4O15 (A = Ba, Sr or Pb)
NALINI-G; GURU-ROW-T-N
Bulletin-of-Materials-Science. 2002; 25 (4) : 275-281
BaBi4Ti4O15, I4/mmm
SrBi4Ti4O15 and PbBi4Ti4O15, A21am.

Hydrothermal synthesis, structure determination, and thermal behavior of  new three-dimensional europium terephthalates: MIL -51 LT,  HT and MIL-52 or   Eu2n(OH)x(H2O)y(O2C -C6H4-CO2)z (n = III, III, II;  x = 4, 0, 0; y = 2, 0, 0; z = 1, 1, 2)
SERRE-Christian; MILLANGE-Franck; MARROT-Jerome; FEREY-Gerard
Chemistry-of-materials. 2002; 14 (5) : 2409-2415
Three-dimensional europium terephthalates have been obtained under hydrothermal conditions and their structures solved using either X-ray powder diffraction or single-crystal data.

A structural study of polymorphism in phenyl salicylate: determination of  the crystal structure of a meta-stable phase from X-ray powder diffraction data using a direct space systematic search method
HAMMOND-R-B; JONES-M-J; ROBERTS-K-J; KUTZKE-H; KLAPPER-H
Zeitschrift-fur-Kristallographie. 2002; 217 (9) : 484-491
phenyl salicylate (salol), P21/n, Structure solution was achieved by a   procedure combining a computer based systematic search method with a subsequent Rietveld refinement of experimental X-ray powder diffraction data.

X-ray structural determination of a multilayered magnetic dielectric ceramic Ba42Ti51Fe20O174 in the BaO-TiO2-Fe2O3 system
NASSIF-V-M; CARBONIO-R-E; HODEAU-J-L; DOORYHEE-E
Journal-of-solid-state-chemistry. 2002; 166 (2) : 400-414
(Ba42Ti51Fe20O174),  C2/m, synchrotron X-ray powder diffraction.

A new fluorite type compound   Pb5Bi17X5O43:  synchrotron and neutron structure determination (X = P) and conduction  properties (X = P, V and As)
ROUSSEL-Pascal; GIRAUD-Sophie; SUARD-Emmanuelle; WIGNACOUN-Jean-Pierre;   STEINFINK-Hugo
Solid-state-sciences. 2002; 4 (9) : 1143-1152
Pb5Bi17P5O43, Im

Synthesis and ab initio structural determination of a new pillared nickel diphosphonate: VSB-6 or Ni5.4(OH,  F)4[O3P-(CH2)3 -PO3]2(H2O)1.4.1.2H3O
GUILLOU-Nathalie; QIUMING-GAO; NOGUES-Marc; CHEETHAM-Anthony-K; FEREY-Gerard
Solid-state-sciences. 2002; 4 (9) : 1179-1185
Ni5.4(OH,F)4[O3P  -(CH2)3PO3]2(H2O)1.4.1.2H3O, Pmmn, from laboratory X-ray powder diffraction data

Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing
SHANKLAND-Kenneth; MCBRIDE-Lorraine; DAVID-William-I-F; SHANKLAND-Norman;  STEELED-Gerald
Journal-of-applied-crystallography. 2002; 35 (p.4) : 443-454
famotidine form B, P21/c, simulated annealing by DASH

Reaction of bis(trimethylsilylamino)dichlorosilane with titanium tetrachloride - Synthesis and crystal structure of [mu -ClTiCl2N(SiMe3)SiCl2NH2](2)
Rannabauer-S; Bettenhausen-R; Schnick-W
ZEITSCHRIFT-FUR-ANORGANISCHE-UND-ALLGEMEINE-CHEMIE. FEB 2002; 628 (2) : 373-376
[mu-ClTiCl2N(SiMe3)-SiCl2NH2](2)  P21/n, the molecular structure has been solved by X-ray powder diffraction methods and it could be confirmed by single-crystal X -ray structure determination at -70degreesC.

Differential evolution: crystal structure determination of a triclinic polymorph of adipamide from powder diffraction data.
Seaton CC, Tremayne M.
Chem Commun 2002:880881.
The crystal structure of a previously unknown triclinic polymorph of adipamide has been solved from laboratory X-ray powder diffraction data using a new direct space global optimisation method based on differential evolution.

Lead tartrate from X-ray powder diffraction data
D. J. A. De Ridder, K. Goubitz, E. J. Sonneveld, W. Molleman and H. Schenk
Acta Cryst. (2002). C58, 596-598
Pb^2+[middle dot]C[4]H[4]O[6]^2-

Crystal structure of the inclusion complex of [beta]-cyclodextrin with mefenamic acid from high-resolution synchrotron powder-diffraction data in combination with molecular-mechanics calculations
M. M. Pop, K. Goubitz, G. Borodi, M. Bogdan, D. J. A. De Ridder, R. Peschar and H. Schenk
Acta Cryst. (2002). B58, 1036-1043

Structure determination from powder diffraction data of a new layered ammonium lanthanum sulfate, beta-(NH4)La(SO4)2
P. Bénard-Rocherullé, H. Tronel and D. Louër
Powder Diffraction 17 ( 2002) 210-217.
beta-(NH4)La(SO4)2, Pn,
DICVOL, LBM/EXPO, SHELXL97, FULLPROF

Terephthalate salts of dipositive cations
J. A. Kaduk
Acta Cryst. (2002). B58, 815-822
The   structure   of   a  series  of  divalent  metal terephthalate  salts  was  determined  by  applying  Monte  Carlo simulated annealing techniques to X-ray powder data.

Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique
M. Tremayne, C. C. Seaton and C. Glidewell
Acta Cryst. (2002). B58, 823-834
The   crystal   structures   of   three   substituted arenesulfonamides  have been solved from X-ray powder diffraction data  using a new direct-space structure solution method based on a  differential  evolution  algorithm.

The use of restraints in Rietveld refinement of molecular compounds; a case study using the crystal structure determination of tryptamine free base
H. Nowell, J. P. Attfield and J. C. Cole
Acta Cryst. (2002). B58, 835-840
tryptamine (C10H12N2), P212121, simulated annealing

Structure solution and refinement of tetracaine hydrochloride from X-ray powder diffraction data
Nowell-H; Attfield-JP; Cole-JC; Cox-PJ; Shankland-K; Maginn-SJ; Motherwell-WDS
NEW-JOURNAL-OF-CHEMISTRY. 2002; 26 (4) : 469-472
 tetracaine hydrochloride ( C15H25N2O2+Cl-)  solved from synchrotron X-ray powder diffraction data using a direct-space global optimisation method -  nine torsional degrees of freedom in the cation.

Crystal structure of Ca3(VO4)2 synthesized at 11 GPa and 1373 K
A. Grzechnik
Solid State Sciences 4 (2002) 523-527.
Ca3(VO4)2, C2/m, 6 independent atoms, 11 atomic coordinates refined
Programs :DICVOL91, EXPO, DM by EXPO, GSAS

Dichlorobis(2-methylquinoline N-oxide-[kappa]O)zinc(II) from powder data
S. N. Ivashevskaja, L. A. Aleshina, V. P. Andreev, Y. P. Nizhnik, V. V. Chernyshev and H. Schenk
Acta Cryst. C58 (2002) 300-301
[ZnCl2(C10H9NO)2]

Ab initio structure determination of triphenyl phosphite by powder synchrotron X-ray diffraction
O. Hernandez, A. Hédoux, J. lefebvre, Y. Guinet, M. Descamps, R. Papoular and O. Masson,
J. Appl. Cryst. 35 (2002) 212-219.
P(OC6H5)3, R-3,  22 non-hydrogen atoms, 6 torsion angles,
Programs : DICVOL, DASH, JANA2000
Failure by EXPO

The application of structure envelopes in structure determination from powder diffraction data
S. Brenner, L.B. McCusker and C. Baerlocher,
J. Appl. Cryst. 35 (2002) 243-252.
C32N3O6H53 (tri-beta-peptide), P212121, 41 non-hydrogen atoms, 17 torsion angles.
Programs : TREOR, DICVOL, EXTRACT, SayPerm, Safe - simulated annealing -, Focus, XRS-82 .
Failure by EXPO

The crystal structure of Na3HP2O7 H2O from X-ray powder diffraction data
L.S. Ivashkevich, K.A. Selevich, A.S. Lyakhov, A.F. Selevich, Yu.I. Petrusevich
Zeitschrift für Kristallographie 217, (2002) 73-77.
Na3HP2O7 H2O, P21/n,
EXPO, FULLPROF

A tetragonal polymorph of caesium hydroxide monohydrate, CsOH.H[2]O, from X-ray powder data
R. Cerny, V. Favre-Nicolin and B. Bertheville
Acta Cryst. (2002). C58, i31-i32
CsH3O2,

The crystal structure of the binary mixed valence compound Bi(III)3Bi(V)O7 and isotypic Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction
R.E. Dinnebier, R.M. Ibberson, H. Ehrenberg and M. Jansen
J. Solid State Chem 163 (2002) 332-339.
Bi4O7, P-1,  /
ITO, FULLPROF, EQUI, EXPO, , GSAS

Low-temperature crystal structure of S-camphor solved from powder synchrotron X-ray diffraction data by simulated annealing
M. Brunelli, A.N. Fitch & A.J. Mora
J. Solid State Chem. 163 (2002) 253-258.
C10H160, P212121,
FZON, Expo failed, PowderSolve succeeded in locating 2 independent molecules, structure refined by WinMprof

Salts of aromatic carboxylates.  The crystal structures of nickel(II) and cobalt(II) 2,6-naphthalenedicarboxylate tetrahydrate
J. A. Kaduk and J. A. Hanko
accepted for publication in J. Applied Cryst (2 compounds, 1 structure).

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