2001 entries 
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Zaske, L   Perrin, MA   Leveiller, F
Docetaxel: Solid state characterization by X-ray powder diffraction and
JOURNAL DE PHYSIQUE IV, 11, 2001, 221-226.
Docetaxel, a stoichiometric hydrate containing three water molecules
   per molecule of drug substance, is thermodynamically stable under
   ambient conditions of pressure, temperature and relative humidity.
   Dehydration of this form was subjected to X-ray powder diffraction
   (XRPD) and thermogravimetric experiments. To obtain a better
   understanding of the observed structural changes between trihydrate and
   dehydrated forms, the crystalline structure of docetaxel was refined
   using high resolution XRPD data coupled with an ab initio direct space


Francis, RJ   Jacobson, AJ
 Synthesis, structure, and properties of a three-dimensional
   open-framework niobium fluorogermanate (NGH-5)
 CHEMISTRY OF MATERIALS 13, 2001, 4676-4680.
 The low-temperature hydrothermal. synthesis and crystal structure of a
   new open-framework niobium germanate phase is reported. (C6H18N2).
   Ge2.2Nb0.8O6.8F1.2 (NGH-5) was synthesized from GeO2, Nb2O5, and HF
   (aq) by using 1,4-trans-diaminocyclohexane (1,4-DACH) as an organic
   structure directing agent. The structure of NGH-5 was determined ab
   initio by using powder X-ray diffraction techniques and consists of a
   negatively charged three-dimensional Nb/Ge/O/F framework containing
   three orthogonal channel systems. Two of the channels are delimited by
   10-membered rings of NbO5F octahedra and GeO4 tetrahedra; the third is
   delimited by an 8-membered ring. Charge-balancing (C6H18N2)(2+) cations
   are encapsulated within the framework and are located at the center of
   the 10-membered ring channels. The NGH-5 framework is characterized by
   a low framework density and is closely related to the recently reported
   zirconium germanate ASU-15.


Benard-Rocherulle, P   Tronel, H   Louer, D
Structure and thermal behaviour of new potassium and ammonium lanthanum
   sulfates from X-ray powder diffraction
beta -La(NH4)(SO4)(2) crystallises with the monoclinic symmetry [a =
   6.9365(4) Angstrom, b = 9.0055(5) Angstrom, c = 5.4541(4) Angstrom,
   beta = 90.672(8)degrees and V = 340.68(3) Angstrom (3), S.G. Pn, Z =
   2]. Its structure has been solved ab initio from X-ray powder
   diffraction data and refined by the Rietveld method (RF = 0.06 and R-wp
   = 0.10). The lanthanum atoms are nine-fold coordinated to sulfate
   oxygen atoms according to a monodentate-bidentate mode. Through
   bridging sulfate groups, the LaO9 polyhedra are joined into an anionic
   layer-like structure parallel to (010). To stabilise the structure the
   NH4+ cations lying between the layers form short contacts with the
   terminal O atoms in the sulfate groups, The thermal behaviour of beta
   -La(NH4)(SO4)(2) and alpha -LaK(SO4)(2), investigated by
   thermodiffractometry, is also described. The ammonium beta phase
   decomposes into the oxysulfate La2O2SO4 through the departure of
   ammonium sulfate in the first stage. According to a similar thermal
   treatment, the potassium a phase transforms into a polymorph (beta) and
   the phase transition process is reversible upon cooling, The
   diffraction patterns of these new varieties of LaK(SO4)(2) have been


Kubota, S   Yamane, H   Shimada, M
A powder diffraction study of Sr3Al10SiO20
In tristrontium decaaluminium silicon icosaoxide, Sr3Al10SiO20,
   (Al,Si)O-4 tetrahedra and AlO6 octahedra form a framework. Sr atoms
   occupy two large cavities of the framework. Sr2 and Al4 are on sites of
   2/m symmetry, Al3 is on a twofold axis and Sr1 is on a mirror plane.
   The remaining Al and Si atoms are disordered over tetrahedral sites on
   general positions.


Yang, Z   Liang, JK   Chen, XL   Xu, T   Xu, YP
Synthesis and crystal structure of a new compound: CaGaBO4
A new compound CaGaBO4 was synthesized by solid state reaction at high
   temperature and its structure was solved by direct methods from X-ray
   powder diffraction data. The refinement was carried out using the
   Rietveld method, and the final refinement converged with R-p=10.2% and
   R-wp=14.5%. It crystallizes in the orthorhombic system with the space
   group Ccc2 and lattice parameters a=15.473(1) Angstrom, b=8.2940(8)
   Angstrom, c=5.8392(6) Angstrom, and Z=8. The crystal structure of
   CaGaBO4 is formed by BO3-triangle groups, GaO4-tetrahedron groups that
   are linked to chains along the c-axis, and six-coordinated calcium
   groups, in which there is a channel of similar to5 Angstrom in diameter
   along the c-axis. The XRD results show that no phase transition occurs
   between -173 and 227 degreesC. The lattice parameters and expansion
   coefficients were calculated.


Aubauer, C   Irran, E   Klapotke, TM   Schnick, W   Schulz, A   Senker, J
A theoretical and experimental study on the Lewis acid-base adducts
   (P4E3) . (BX3) (E = S, Se; X = Br, I) and (P4Se3)center
INORGANIC CHEMISTRY 40, 2001, 4956-4965.
The Lewis acid-base adducts (P4E3). (BX3) (E = S, Se; X = Br, I) and
   (P4Se3). (NbCl5) have been prepared and characterized by Raman, IR, and
   solid-state P-31 MAS NMR spectroscopy. Hybrid density functional
   calculations (B3LYP) have been carried out for both the apical and the
   basal (P4E3). (BX3) (E = S, Se; X = Br, I) adducts. The thermodynamics
   of all considered species has been discussed. In accordance with
   solid-state P-31 MAS NMR and vibrational data, the X-ray powder
   diffraction structures Of (P4S3). (BBr3) [monoclinic, space group
   P2(1)/m (No. 11), a = 8.8854(l) Angstrom, b = 10.6164(2) Angstrom, c =
   6.3682(l) Angstrom, beta = 108.912(1)degrees, V = 568.29(2) Angstrom
   (3), Z = 2] and (P4S3). (BI3) [orthorhombic, space group Pnma (No. 62),
   a = 12. 5039(5) Angstrom, b = 11.3388(5) Angstrom, c = 8.9298(4)
   Angstrom, V = 1266.09(9) Angstrom (3), Z = 4] indicate the formation of
   an apical P4S3 Complex in the reaction Of P4S3 with BX3 (X = Br, I).
   Basal adducts are formed when P4Se3 is used as the donor species.
   Vibrational assignment for the normal modes of these adducts has been
   made on the basis of comparison between theoretically obtained and
   experimentally observed vibrational data.

2001-7   ????

Francis, RJ   Jacobson, AJ
The first organically templated open-framework niobium silicate and
   germanate phases: Low-temperature hydrothermal syntheses of
   [(C4N2H11)Nb3SiO10] (NSH-1) and [(C4N2H11)Nb3GeO10] (NGH-1)


Haas, H   Jansen, M
Synthesis and characterisation of Na5OAsO4
Na5AsO5 was prepared from a mixture of Na2O and Na4As2O7 by solid state
   reaction at 500 degreesC in closed silver crucibles. The crystal
   structure (X-ray powder data, profilematching: Pbcm, a = 596.4(1). b =
   1643.3(1), c = 642,1(1)pm, Z = 4. R-p = 0.0764- R-wp = 0.1019) shows
   unchanged AsO43--tetrahedra and strings of cis-condensed
   ONa6-octahedra. IR and Raman data are given.


Haas, H   Jansen, M
Na4SeO5, a novel Pentaoxoselenate(VI) - Synthesis, charakterisation,
   and comparison with Na4MoO5
Na4SeO5 was prepared by high pressure solid state reaction at 500
   degreesC and at a hydrostatic pressure of 2.5 Gpa from a mixture of
   Na2O and Na2SeO4 in silver crucibles and Na4MoO5 by solid state
   reaction at 450 degreesC from a mixture of Na2O and MoO3. The crystal
   structures of both new compounds were solved and refined using X-ray
   powder methods (Profilematching Na4SeO5: P (1) over bar, a = 988.3(1),
   b = 988.4(1), c = 558.6(l)pm, a = 9625(1)degrees, beta =
   96.24(1)degrees, gamma = 113.41(1)degrees, R-p = 0.0783, R-wp = 0,1037.
   Profilematching Na4MoO5: pi, a = 999.5(1), b = 1002.0(1), c = 565.1(1)
   pm, Rp = 0.0623, alpha = 96.54(1)degrees, beta = 96.29(1)degrees, gamma
   = 113.35(1)degrees, R-p = 0.0623, R-wp = 0.0867), Both compounds
   contain novel XO54- anions of approximately tetragonal pyramidal shape.
   The crystal structures are consistent with spectroscopic data (IR,


Wannek, C    Harbrecht, B
Phase equilibria in the palladium-rich part of the gallium-palladium
   system. The crystal structures of Ga3Pd7 and Ga1-xPd2+x
The phase relations between the palladium-rich phases of the
   gallium-palladium system are clarified by combining preparative
   methodologies with powder X-ray diffraction and thermochemical
   analyses. A modified phase diagram of the palladium-rich part of the
   system is presented. The structure of Ga3Pd7, decomposing
   peritectoidally at 881(2)degreesC, was determined by powder X-ray
   diffraction and refined by a Rietveld profile fit. Ga3Pd7 adopts a new
   structure type with monoclinic space group symmetry: C2/m, Z = 2, a =
   1359.46(2) pm, b=405.510(5) pm, c=544.339(6) pm, beta
   =105.2219(7)degrees, wR(p) = 0.082. The structure can be seen as a
   strongly distorted, ordered variant of a respective GaxPd1-x fcc solid
   solution. It comprises two structural motifs: layers of columns of
   fused (GaPd6/2)(2) prisms are formally separated by equiatomic GaPd
   layers. The impact of the composition on the structure of Co2Si-type
   Ga1-xPd2+x was studied. There exists a symmetry relation between the
   cubic close-packed arrangement of atoms and the structures of the
   Co2Si-type branch of AB(2) phases with Pearson symbol oP12 and space
   group symmetry Pnma.


Van Tendeloo, G   Garlea, O   Darie, C   Bougerol-Chaillout, C   Bordet, P
The fine structure of YCuO2+x delafossite determined by synchrotron
   powder diffraction and electron microscopy
YCuO2 delafossite crystallizes into two stacking variants; hexagonal 2H
   or rhombohedral 3R, depending on the preparation conditions. The
   structure of the fully oxygenated material YCuO2.50 has been determined
   as orthorhombic (a(O) = 6.1961 Angstrom; b(O) = 11.2158 Angstrom; c(O)
   = 7.1505 Angstrom; space group Pnma). The structure is based on the
   hexagonal 2H structure (a(O) = a(H)root3; b(O) = c(H); c(O) = 2a(H)).
   Upon incomplete oxidation, a different YCuOZ phase with ideal
   composition YCuO2.33 and lattice parameters a(H root)3, a(H)root3, c(H)
   is also formed. Diffraction patterns are often very complex because of
   the presence of planar defects and intergrowth of both phases. Under
   electron beam irradiation, oxygen is released from the structure and
   one phase gradually transforms into the other.


Boy, I   Stowasser, F   Schafer, G   Kniep, R
NaZn(H2O)(2)[BP2O8] .  H2O: A novel open-framework borophosphate
   and its reversible dehydration to microporous sodium zincoborophosphate
   Na[ZnBP2O8] .  H2O with CZP topology
Crystals of NaZn(H2O)(2)[BP2O8]. H2O were grown under mild hydrothermal
   conditions at 170 degrees C. The crystal structure (solved by X-ray
   single-crystal methods: hexagonal. P6(1)22 (no. 178). a = 946.2(2). c =
   158.3.5(1) pm. V = 1227.8(4) 10(6) pm(3). Z = 6) exhibits a chiral
   octahedral-tetrahedral framework related to the CZP topology and
   contains helical ribbons of corner-linked berate and phosphate
   tetrahedra. Investigation of the thermal behavior up to 180 degrees C
   shows a (reversible) dehydration process: this leads to the microporous
   compound Na[ZnBP2O8].H2O. which has the CZP topology. The crystal
   structure of Na[ZnBP2O8].H2O was determined by X-ray powder diffraction
   by using a combination of simulated annealing, lattice-energy
   minization, and Rietveld refinement procedures (hexagonal, P6(1)22 (no.
   178), a = 954.04(2), c = 1477.80(3) pm, V = 1164.88(5) . 106 pm(3), Z =
   6). The essential structural difference caused by the dehydration
   concerns the coordination of Zn3+ changing from octahedral to
   tetrahedral arrangement.

Amoros, P   Marcos, MD   Roca, M   Alamo, J   Beltran-Porter, A   Beltran-Porter, D
Crystal structure of a new polytype in the V-P-O system: is omega-VOPO4
   a dynamically stabilised metastable network?
omega -VOPO4 has been prepared by thermal decomposition of different
   oxovanadium hydrogen phosphates, namely VO(HPO4) nH(2)O (n = 2(alpha),
   2(beta) and 4) and beta -NH4(VO2)(HPO4). The omega -VOPO4 phase only
   remains well crystallised at relatively high temperatures. Its crystal
   structure has been determined ab initio from X-ray powder diffraction
   data collected at 4750C. The cell is tetragonal (space group P4(2)/mmc)
   with a = 4.8552(3) Angstrom and c = 8.4301(6) Angstrom. Starting
   positional parameters were obtained by direct methods, and the
   structure was refined using Rietveld profile refinement principles.
   Disorder of two oxygen sublattices is observed. To rationalise some
   features of the crystal structure of this new phase, a dynamic model is
   proposed and discussed.


Kongshaug, KO   Fjellvag, H   Lillerud, KF
The synthesis and characterization of a new manganese phosphate
   templated by piperazine
An organically templated manganese phosphate, Mn-6(H2O)(2)
   (HPO4)(4)(PO4)2 .C4N2H12.H2O, has been synthesized hydrothermally and
   characterized by synchrotron powder X-ray diffraction,
   thermogravimetric analysis, and magnetic measurements, The compound is
   structurally closely related to both a magnesium phosphate and an iron
   phosphate, and crystallizes in the triclinic space group P-1 (No, 2)
   with a = 12.81926(12) Angstrom, b = 15,87361(20) Angstrom, c =
   6.47912(7) Angstrom, a = 99.8660(11)degrees, beta = 90,3913(10)degrees,
   gamma = 103.4265(9)degrees, V = 1261.928(25) Angstrom (3), and Z = 2,
   The structure consists of anionic sheets of manganese phosphate
   separated by piperazinium cations and water molecules, The basic
   building unit of the inorganic layers is a hexamer of edge-sharing Mn
   polyhedra. Magnetic susceptibility measurements and bond valence
   calculations confirm the assignment of high-spin Mn2+ (d(5)) in the
   title compound.


A New Polymorph of ZrW2O8 Synthesized at High Pressures and High Temperatures
A. Grzechnik, W. A. Crichton, K. Syassen, P. Adler, and M. Mezouar
CHEMISTRY-OF-MATERIALS. NOV 2001; 13 (11) 4255-4259
ZrW2O8, P-62m, synchrotron data,
DICVOL, Direct methods/Patterson/Global optimization, GSAS

In situ structure solution of sulphur at 3 GPa and 400 °C
Crichton, W. A., Vaughan, G. M. B., and Mezouar, M.
Z. Kristallogr. 216 (2001) 417419.
The structure of a 2-chain helical form of sulphur with 9 atoms per unit-cell has been determined from powder synchrotron x-ray diffraction data obtained at 3 GPa and 400 degreesC, using a combination of global optimization, simulated annealing and Rietveld refinement techniques.  P3(2)21 (no. 154)

Structures of the polymer electrolyte complexes PEO6 : LiXF6 (X = P, Sb), determined from neutron powder diffraction data
Gadjourova-Z; Marero-DM; Andersen-KH; Andreev-YG; Bruce-PG
CHEMISTRY-OF-MATERIALS. APR 2001; 13 (4) : 1282-1285
PEO6:LiPF6 and PEO6:LiSbF6 structures have been obtained from powder diffraction data collected from deuterated molecules on the OSIRIS neutron powder diffractometer at ISIS, Rutherford Appleton Laboratory.

Structural development during deformation of polyurethane containing polyhedral oligomeric silsesquioxanes (POSS) molecules
Fu-BX; Hsiao-BS; Pagola-S; Stephens-P; White-H; Rafailovich-M; Sokolov-J; Mather-PT; Jeon-HG; Phillips-S; Lichtenhan-J; Schwab-J
POLYMER-. JAN 2001; 42 (2) : 599-611
The crystal structures of two different POSS molecules were first determined by X-ray powder diffraction analysis, yielding a rhombohedral cell

Ab initio structure solution of BaFeO2.8-delta a new polytype in the system BaFeOy (2.5 <= y <= 3.0) prepared from the oxidative thermal decomposition of BaFe[(CN)(5)NO].3H(2)O
Gomez-MI; Lucotti-G; de-Moran-JA; Aymonino-PJ; Pagola-S; Stephens-P; Carbonio-RE
BaFeO2.8-delta The structure was solved ab initio by high-resolution synchrotron X-ray powder diffraction and refined by Rietveld analysis

Structural investigation by multinuclear solid state NMR and X-ray diffraction of as-synthesized, dehydrated, and calcined AlPO4-SOD
Roux-M; Marichal-C; Paillaud-JL; Fernandez-C; Baerlocher-C; Chezeau-JM
JOURNAL-OF-PHYSICAL-CHEMISTRY-B. SEP 27 2001; 105 (38) : 9083-9092
AlPO4-SOD The structure of the calcined material solved by powder XRD is in agreement with the NMR data.

Structural transformations in zopiclone
Shankland-N; David-WIF; Shankland-K; Kennedy-AR; Frampton-CS; Florence-AJ
CHEMICAL-COMMUNICATIONS. 2001;  (21) : 2204-2205

Solid-state transformations of zinc 1,4-benzenedicarboxylates mediated by hydrogen-bond-forming molecules
Edgar-M; Mitchell-R; Slawin-AMZ; Lightfoot-P; Wright-PA
CHEMISTRY-A-EUROPEAN-JOURNAL. DEC 3 2001; 7 (23) : 5168-5175
The crystal structures of the mono- and dihydrates [Zn(bdc)(H2O)] and [Zn(bdc)(H2O)(2)] have been determined ab initio from powder X-ray diffraction data (both compounds monoclinic: C2/c).

Charge-transfer complexes of metal dithiolenes, part XXVII - Chiral metal-dithiolene/viologen ion pairs: Synthesis and electrical conductivity
Kisch-H; Eisen-B; Dinnebier-R; Shankland-K; David-WIF; Knoch-F
CHEMISTRY-A-EUROPEAN-JOURNAL. FEB 2 2001; 7 (3) : 738-748

Porous poly(D,L-lactide) and poly(D,L-lactide-co-glycolide) produced by thermal salt elimination from halogenocarboxylates
Siedler-M; Kitchin-SJ; Harris-KDM; Lagoa-ALC; Diogo-HP; da-Piedade-MEM; Epple-M

Hydrothermal synthesis and ab initio structural resolution from X-ray powder diffraction of a new open framework Cu(II) carboxyethylphosphonate: Na[Cu(O3P-(CH2)(2)-CO2)]
Riou-Cavellec-M; Sanselme-M; Guillou-N; Ferey-G
INORGANIC-CHEMISTRY. FEB 12 2001; 40 (4) : 723-725
Na[Cu(O3P-(CH2)(2)-CO2)], or MIL-39 structure was determined from X-ray powder diffraction. P21/m.

Synthesis and structures of a layered and a tubular antimony(III) phosphonate
Adair-BA; Guillou-N; Alvarez-M; Ferey-G; Cheetham-AK
NH4(SbO)(3)(CH3PO3)(2) solved from powder X-ray diffraction data, P-1

4-(Phenyldiazenyl)naphthalen-1-amine and its hydrochloride
Yatsenko-AV; Chernyshev-VV; Paseshnichenko-KA; Schenk-H
(4-aminonaphthalen-1-yl)phenyldiazenium chloride, C16H14N3+. Cl-,

Alternation of melting points in odd- and even-numbered monoacid triacylglycerols
van-Langevelde-A; Peschar-R; Schenk-H
CHEMISTRY-OF-MATERIALS. MAR 2001; 13 (3) : 1089-1094
beta -1,2,3-tris(tridecanoyl)glycerol (beta -C13C13C13) has been determined from high-resolution synchrotron X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine and refine the structure, respectively.

Thermal isomerization pathway of 1-(4-nitrophenyl)-2-phenylimino-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile discovered by laboratory powder data
Chernyshev-VV; Tafeenko-VA; Ryabova-SY; Sonneveld-EJ; Schenk-H

4-Chloro-2-(phenyldiazenyl)phenol from powder data: a form stable at room temperature
Yatsenko-AV; Paseshnichenko-KA; Schenk-H

Polymorphism and hydration of zopiclone - Determination of crystal structures, and thermodynamic studies as a function of temperature and water vapor pressure
Giovannini-J; Ceolin-R; Perrin-MA; Toscani-S; Louer-D; Leveiller-F
JOURNAL-DE-PHYSIQUE-IV. DEC 2001; 11 (PR10)   93-97

Novel silicate anion: Si8O2212-. Hydrothermal synthesis and X-ray powder structure of three new niobium silicates
Salvado-MA; Pertierra-P; Garcia-Granda-S; Khainakov-SA; Garcia-JR; Bortun-AI; Clearfield-A
INORGANIC-CHEMISTRY. AUG 13 2001; 40 (17) : 4368-4373

Synthesis and structural study of K2PbSi3O9 . H2O with the structure of kostylevite
Pertierra-P; Salvado-MA; Garcia-Granda-S; Garcia-JR; Bortun-AI; Bortun-LN; Clearfield-A
K2PbSi3O9.H2O, was synthesized under mild hydrothermal conditions. The crystal structure was solved by powder X-ray diffraction data.. Space group P2(1)/n. This compound represents a monoclinic version of the better-known orthorhombic members of the family.

Structure and magnetism of a polycrystalline transition-metal soap: CoII[OOC(CH2)10COO)](H2O)2,
J.M.Rueff, N.Masciocchi, P.Rabu, A.Sironi and A.Skoulios,
Eur.J.Inorg.Chem., (2001), 2843.

Extended polymorphism in copper(II) imidazolate polymers: a spectroscopic and XRPD structural study,
N.Masciocchi, S.Bruni, E.Cariati, F.Cariati, S.Galli and A.Sironi,
Inorg.Chem., (2001), 40, 5897.

Metal Imidazolato Complexes. Synthesis, Characterization and X-ray Powder Diffraction Studies of Group 10 Coordination Polymers,
N.Masciocchi, G.A.Ardizzoia, G. La Monica, A.Maspero, S.Galli, A.Sironi,
 Inorg.Chem., (2001), 40, 6983.

1-[(2-Nitrophenyl)hydrazono]-1 H-naphtalen-2-one (Pigment Orange 2) from powder data
Yatsenko AV, Paseshnichenko KA, Chernyshev VV, Schenk H
Acta Cryst. E57 (2001) 01152-01153.

Crystal structure of a rigid ferrocene-based macrocycle from high resolution X-ray powder diffraction
Dinnebier RE, Ding L, Ma KB, Neumann MA, Tanpipat N, Leusen FJJ, Stephens PW, Wagner M
Organometallics 20 (2001) 5642-5647.

Ferroelectric alignment of NLO chromophores in layered inorganic lattices - structure of a stilbazolium metal-oxalate from powder diffraction data
Evans JSO, Benard S, Yu P, Clement R
Chem. Mater. 13 (2001) 3813-3816.

A combination of X-ray single crystal diffraction and Monte Carlo structure solution from X-ray powder diffraction data in a structural investigation of 5-bromonicotinic acid and solvates thereof
Åakeroy CB, Beatty AM, Tremayne M, Rowe DM, Seaton CC
Cryst. Growth Des 1 (2001) 377-382

Crystal structure solution of the dark red, lighy red and orange polymorphs of 5-methyl-2-[(2-nitro-4-methylphenyl)amino]-3-thiophenecarbonitrile by high resolution X-ray powder diffraction and simulated annealing techniques
Pagola S, Stephens PW, He X, Byrn SR
Mater Sci Forum 378-381 (2001) 789-794.

Tetramorphism of fananserine : p, T diagram and stability hierarchy from crystal structure determination and thermodynamic studies
Giovannini J, Ter Minassian L, Ceolin R, Toscani S, Perrin MA, Louër D, Leveiller F
J. Phys. IV 11 (2001) 123-126.

Ab initio crystal structure determination of three pharmaceutical compounds from X-ray powder diffraction data
Giovannini J, Perrin MA, Louër D, Leveiller F
Mater Sci. Forum 378-381 (2001) 582-587.

Structural rationalization directly from powder diffraction data : intermolecular aggregation in 2-(methylsulfonyl)ethyl succinimidyl carbonate
Albesa-Jové D, Tedesco E, Harris KDM, Johnston RL, Cheung EY
Cryst. Growth Des. 1 (2001) 425-428.

Structural aspects of high-efficiency blue-emitting 2,5-bis(trimethylsilyl)thiophene-S,S-dioxide and related materials
Tedesco E, Kariuki BM, Harris KDM, Johnston RL, Padova O, Barbarella G, Marseglia EA, Gigli G, Cingolani R
J. Solid State Chem. 161 (2001) 121-128.

J-aggregates granting giant second-order NLO responses in  self-assembled hybrid inorganic-organic materials
Advanced-Materials. 2001; 13 (22) : 1665-1668+1655
hybrid inorganic-organic material DAMS*Cu5I6. Ab-initio XRPD structure determination explains this through the presence of cationic guest J-aggregates between Cu-defective anionic host CuI slabs.

Structure determination from powder diffraction data and thermal behaviour of layered lead nitrate oxalate hydrate, Pb2(NO3)2(C2O4).2H2O
Solid-state-sciences. 2001; 3 (8) : 847-858
Pb2(NO3)2(C2O4).2H2O, P21/c, solved from powder diffraction data collected using a monochromatic radiation from a conventional X-ray source.

Lead zirconium oxalates: ab initio crystal structure determination, water -vapour-pressure dependence, thermal behaviour
Boudaren,-C.; Louer,-M.; Auffredic,-J.--P.; Louer,-D.
Materials-Science-Forum. 2001; 378-381 pt. 2: 588-93

Ab initio crystal structure determination and thermal behaviour of a large -pore, 24-membered ring, zeolitic Nickel(II) phosphate, VSB-5
Guillou,-N.; Forster,-P.-M.; Gao,-Q.; Cheetham,-A.-K.; Ferey,-G.
Materials-Science-Forum. 2001; 378-381 pt. 2: 576-81
VSB-5, P63//m.

The crystal structure of 3,5-diisopropyl-4-nitropyrazole from X-ray powder diffraction data.
Ochando LE, Amigo JM, Rius J, Louer D, Fontenas C, Elguero J.
J Mol Struct 2001;562:117.

Structural rationalization directly from powder diffraction data: Intermolecular aggregation in 2-(methylsulfonyl)ethyl succinimidyl carbonate
Jove-DA; Tedesco-E; Harris-KDM; Johnston-RL; Cheung-EY
CRYSTAL-GROWTH-AND-DESIGN. NOV-DEC 2001; 1 (6) : 425-428
2-(methylsulfonyl)ethyl succinimidyl carbonate. The structure determination was carried out directly from powder X-ray diffraction data, using the genetic algorithm technique for structure solution, followed by Rietveld refinement.

A zinc phosphate with laminar structure: (ZnPO4)(4)(H2PO4)(2)(C4N2H14)(2)
Echavarria-A; Saldarriaga-C
(ZnPO4)(4)(H2PO4)(2)(C4N2H14)(2) ,
The crystal structure was solved from powder data and exhibits triclinic symmetry

Mu-13: a new AlPO4 prepared with 4,13-diaza-18-crown-6 as a structuring agent
Paillaud-JL; Caullet-P; Schreyeck-L; Marler-B
Al90P90O360 . 6(K22)(2+) . 12(OH)(-) . 11H(2)O, R -3c,
Structure determination from powder data revealed a clathrate-like framework structure

Powder diffraction study on solid ozone
Marx-R; Ibberson-RM
SOLID-STATE-SCIENCES.  3 (2001) 195-202
solid ozone, Pbca,
was determined from conventional X-ray and high resolution neutron powder diffraction data.

Syntheses, vibrational spectroscopy, and crystal structure determination from X-ray powder diffraction data of alkaline earth dicyanamides M[N(CN)(2)](2) with M = Mg, Ca, Sr, and Ba
Jurgens-B; Irran-E; Schnick-W
Mg[N(CN)(2)](2), Pnnm,
Ca[N(CN)(2)](2) and Sr[N(CN)(2)](2), C2/c
and Ba[N(CN)(2)](2) , Pnma

Structure solution of hydrogen bonded molecular solids from powder diffraction data
Tremayne-M; Maclean-EJ; Glidewell-C
1:1 adduct of hexamethylenetetramine and 1,2,3-trihydroxybenzene
direct space structure solution approach using the Monte Carlo method and confirmed by Rietveld refinement.

The determination of the crystal structure of anhydrous theophylline by X-ray powder diffraction with a systematic search algorithm, lattice energy calculations, and C-13 and N-15 solid-state NMR: A question of polymorphism in a given unit cell
Smith-EDL; Hammond-RB; Jones-MJ; Roberts-KJ; Mitchell-JBO; Price-SL; Harris-RK; Apperley-DC; Cherryman-JC; Docherty-R
theophylline (3,7-dihydro-1,3-dimethyl- 1H-purine-2,6-dione), A systematic search of direct space was employed to assess every possible packing arrangement of the asymmetric unit within the experimentally determined unit cell. Trial structures were ranked in terms of calculated lattice energy and weighted residuals from a comparison of calculated and experimental X-ray diffraction profiles.

X-ray mapping in heterocyclic design: IV. Crystal structure determination of 3-(p-nitrobenzoyl)-2-oxooxazolo[3,2-a]pyridine from powder diffraction data
Rybakov-VB; Zhukov-SG; Babaev-EV; Sonneveld-EJ
3-(p-nitrobenzoyl)-2-oxooxazolo[3,2-a]pyridine, P2(1)/n. The structure is solved by a modified Monte Carlo method and refined by the Reitveld method.

Ab initio structure determination of a small-pore framework sodium stannosilicate
Ferreira-A; Lin-Z; Rocha-J; Morais-CM; Lopes-M; Fernandez-C
INORGANIC-CHEMISTRY.  40 (2001) 3330-3335
Na2SnSi3O9. 2H(2)O (AV-10), C222(1),

Synthesis and crystal structure determination of 6-phenyl-5-phenylsulfonyl-1,2,3,4-tetrahydropyrimidine-2-thione from neutron powder diffraction data
V. Rybakov, V.V. Chernyshev, V.A. Tafeenko, A. D. Shutalev, A. I. Kurbakov, V.A. Trounov
Zeitschrift für Kristallographie, 2001, Volume 216, Issue 12, p. 629-632.
C14H13N2S2O2; space group P21/a; Z=4; a=17.396(1)Å, b=5.887(1) Å, c=15.665(2) Å, &beta;=104.89(1)o) have been determined and refined from neutron  powder diffraction data using grid search and a Rietveld procedures.

Synthesis, structure determination and characterization of a new layered aluminophosphate templated by piperazinium ions
Tuel-A; Gramlich-V; Baerlocher-C
(C4N2H12)(4.5)[Al3P4O16](3) (.) 5H(2)O, P2(1)/c

Solving complex zeolite structures from powder diffraction data
McCusker-LB; Baerlocher-C; Grosse-Kunstleve-R; Brenner-S; Wessels-T
CHIMIA 55 (2001) 497-504
UTD-1F, with 117 atoms in the asymmetric unit, using the texture approach.

Two new organo-inorganic hybrid compounds: Nitrilophosphonates of aluminum and copper
Cabeza-A; Bruque-S; Guagliardi-A; Aranda-MAG
Al[(HO3PCH2)(3)N]H2O, P21/n,
Cu-3[(O3PCH2)(2)NH2](2), Pbca

Structure determination of the [Fe(teec)(6)](BF4)(2) metal complex from laboratory and synchrotron X-ray powder diffraction data with grid-search techniques
Dova-E; Stassen-AF; Driessen-RAJ; Sonneveld-E; Goubitz-K; Peschar-R; Haasnoot-JG; Reedijk-J; Schenk-H
[Fe(tecc)(6)](BF4)(2), hexa[1-(2-chloroethyl)tetrazole] iron(II) di(borotetrafluoride), grid-search techniques of the program suite MRIA.
C1=45 independent atoms (including H); Nc=108 (x,y,z refined parameters); Method:Grid search; C3 = 2, C4 = 9 (torsions), C5= 9 (translation+rotation), C6 = 9 (torsions); Rad: synchrotron, 1155hkl used in the RR with soft restraints.

Structure determination of two organometallic complexes from powder data using grid-search techniques
Dova,-E.; Goubitz,-K.; Driessen,-R.; Sonneveld,-E.; Chernyshev,-V.; Schenk, -H.
Materials-Science-Forum. 2001; 378-381 pt. 2: 798-801
[Re(PPh/sub 3/)/sub2/(CO)/sub 2/(DBQ)]/sup +/.PF/sub 6//sup -/ (DBQ = 3,5-di-tert.butyl-benzoquinone) and
[Fe(teeC)/sub 6/]/sup 2+/.2BF/sub 4//sup -/ (teec = 1-(2-chloroethyl)-tetrazole) -from now on Re- and Fe-complex respectively-  have been determined from Guinier-camera powder data, using the grid -search techniques performed by the program MRIA.

X-ray and TEM studies of CdTeMoO6 and CoTeMoO6: A new superstructure of fluorite type with cation and anion deficiencies (square CoTeMo)(square O-2(6))
CdTeMoO6 , P42(1)m,
CoTeMoO6,  P2(1)2(1)2

Ab initio structure determination of BiPb2VO6 from powder diffraction data
Evans-IR; Howard-JAK; Withers-RL; Evans-JSO
CHEMICAL-COMMUNICATIONS. OCT 7 2001;  (19) : 1984-1985
BiPb2VO6 has been determined from powder diffraction data using a combination of direct methods and the novel approach of applying simulated annealing methods simultaneously to X-ray and neutron data; its crystal structure is one of the more complex to be solved ab initio from powder diffraction data.

Hydrothermal synthesis and structure determination from powder data of new three-dimensional titanium(IV) diphosphonates Ti(O3P-(CH2)(n)-PO3) or MIL-25(n) (n=2,3)
Serre-C; Ferey-G
INORGANIC-CHEMISTRY.  40 (2001): 5350-5353
Ti(O3P-(CH2)(n)-PO3) or MIL-25(n) (n = 2, 3)
MIL-25(2)  P-1
MIL-25(3)  Cm2m

A linear DABCO templated fluorogallophosphate: synthesis and structure determination from powder diffraction data of Ga(PO4H)2(F).[N2C6H14]
Bonhomme-F; Thoma-SG; Nenoff-TM
Ga(PO4H)(2)F[N2C6H14], P2(1)2(1)2(1),

Structure determination of two metal-organic complexes from high-resolution synchrotron powder diffraction data
Dova-E; Goubitz-K; van-Langevelde-A; Driessen-R; Mahabiersing-T; Blaauw-R; Peschar-R; Schenk-H
[1,2-bis(2,6-diisopropylphenylimino)acenaphthene-N, N']carbonylchlororhodium(I)  , Pbca, Pbca[N,N'-ethylene-bis(3-methylsalicylideneiminato)-O,N,N',O'](tetrahydrofurfuryl)cobalt(II) , P21/n
Grid-search and Rietveld refinement have been used to determine and refine the structures, respectively. Soft restraints were applied during Rietveld refinement.

Vibrational spectra and normal coordinate analysis of a weak ligand complex, Co(p-DMABA)(2)Cl-2.2H(2)O
Chen-JX; Yin-P; Zhang-QF; Li-CD; Xin-XQ
Co(p-DMABA)(2)Cl-2. 2H(2)O (p-dimethylaminobenzaldehyde, p-DMABA)

CdBiO2Cl: synthesis and powder structure solution
Kirik-SD; Yakovleva-EG; Shimanskii-AF; Kovalev-YG
CdBiO2Cl,  X-ray powder diffraction techniques, including direct methods for atom location and Rietveld fitting for the final refinement.

Ab inito determination of Bi4.86La1.14O9 monoclinic structure from powder neutron diffraction data. Characterization of the related solid solution
Obbade-S; Drache-M; Conflant-P
epsilon -Bi4.86La1.14O9,  P2/c,

Ab initio structure determination via powder X-ray diffraction
Porob-DG; Row-TNG
alpha -NaBi3V2O10.

Structure determination of anhydrous acid strontium oxalate by conventional X-ray powder diffraction
Vanhoyland-G; Van-Bael-MK; Mullens-J; Van-Poucke-LC
POWDER-DIFFRACTION. 16 (2001)  224-226.
Sr(HC2O4). (1)/(2)(C2O4) ,  P 2(1)/c

Trimerization of alkali dicyanamides M[N(CN)(2)] and formation of tricyanomelaminates M-3[C6N9] (M = K, Rb) in the melt: Crystal structure determination of three polymorphs of K[N(CN)(2)], two of Rb[N(CN)(2)], and one of K-3[C6N9] and Rb-3[C6N9] from X-ray powder diffractometry
Irran-E; Jurgens-B; Schnick-W
The crystal structures of all phases were determined by powder diffraction methods and were refined by the Rietveld method.
alpha -K[N(CN)(2)], Pbcm,
gamma -K[N(CN)(2)], Pnma,
Rb[N(CN)(2)], C2/c,

Ab initio structure determination of a peptide beta-turn from powder X-ray diffraction data
Tedesco-E; Harris-KDM; Johnston-RL; Turner-GW; Raja-KMP; Balaram-P
peptide Piv-Pro-Gly-NHMe, genetic algorithm technique for structure solution,

Disordered crystal structure of pentamethylcyclopentadienylsodium as seen by high-resolution X-ray powder diffraction
C. Tedesco, R. E. Dinnebier, F. Olbrich and S. van Smaalen
Acta Cryst.  B57 (2001) 673-679

Structure determination of 4,4'-trimethylenedipyridine from powder diffraction data
Tedesco,-E.; Dhillon,-S.-S.; Harris,-K.-D.-M.; Johnston,-R.-L.; Turner,-G.-W.; Kariuki,-B.-M.
Materials-Science-Forum. 2001; 378-381 pt. 2: 784-8
The structure was solved using our Genetic Algorithm technique, in which a population of trial structures evolves through well-defined procedures for mating, mutation and natural selection, and refined by Rietveld refinement.

Ab-initio determination of La2Mo4O15 crystal structure from X-rays and neutron powder diffraction
F. Dubois, F. Goutenoire, Y. Laligant, E. Suard and P. Lacorre,
J. Solid State Chem. 159 (2001) 228-233.
La2Mo4O15, P21/n, C1=21, Nc=84, C2=4, XC12,N/

Ab initio structure determination of lanthanum cyclo-tetratungstate alpha-La2W2O9 from X-ray and neutron powder diffraction
Y. Laligant, A. Le Bail and F. Goutnoire
J. Solid State Chem. 159 (2001) 223-227.
alpha-La2W2O9, P-1, C1=13, Nc=39, C2=4, XC12,N /
La and W by direct methods from X-ray data, O atoms by simulated annealing (ESPOIR) from neutron data

Structural study of cadmium hydroxide sulfates. VI. The layer structure of Cd4SO4(OH)6.1.5H2O studied from X-ray powder and single-crystal diffraction data
D. Louër, J. Rius, P. Bénard-Rocherullé and M. Louër,
Powder Diffraction 16 (2001) 86-91.
Cd4SO4(OH)6.1.5H2O, P63, XC1 /
Also determined from a thin tabular single crystal

Hydrogen bond network of the layered phosphates gamma-Zr(H2PO4)(PO4)2 H2O and gamma-Hf(H2PO4)(PO4)2 H2O determined by neutron powder diffraction
M. A. Salvado, P. Pertierra, S. Garcia-Granda, L. M. Barcina, R. Llavona and J. Rodriguez
Zeitschrift fuer Kristallographie Volume: 216 (2001)

Metabolic pathways of dithiocarbamates from laboratory powder diffraction data
V. V. Chernyshev, K. A. Paseshnichenko, V. A. Makarov, E. J. Sonneveld and H. Schenk
Acta Cryst. C57 (2001) 72-75.
Grid search

Decafluoroquarterphenyl - crystal and molecular structure solved from X-ray powder data
L. Smrcok, B. Koppelhuber-Bitschnau, K. Shankland, W. I. F. David, D. Tunega and R. Resel
Z. Kristallogr. 216 (2001) 63-66.
Decafluoroquarterphenyl, I2/a, ,,, CoKa1 /
DASH, Gaussian95 for some quantum chemistry, FullProf to refine

Structure of beta-trimyristin and beta-tristearin from high-resolution X-ray powder diffraction data
A. van Langevelde, R. Peschar and H. Schenk
Acta Cryst. (2001). B57, 372-377
beta-1,2,3-tritetradecanoylglycerol (beta-trimyristin or beta-MMM)
beta-1,2,3-trioctadecanoylglycerol (beta-tristearin or beta-SSS)
synchrotron, grid-search techniques

Structure determination and refinement of acid strontium oxalate from X-ray and neutron powder diffraction
Vanhoyland G; Bouree F; Van Bael MK; Mullens J; Van Poucke LC
JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 157, Iss 2, pp 283-288
Sr(HC2O4)-1/2(C2O4)-H2O, P2(1)/n, C1=14, Nc = 42, C2 = 11, XC1 + N/TREOR-97 and DICVOL-91, EXTRA, EQUI, SIRPOW-92 (DM), GFOURIER, FULLPROF

Crystal structure of a helix layered silicate containing tetramethylammonium ions in sodalite-like cages
Ikeda T; Akiyama Y; Izumi F; Kiyozumi Y; Mizukami F; Kodaira T
CHEMISTRY OF MATERIALS 2001, Vol 13, Iss 4, pp 1286-1295

Application of simulated annealing approach for structure solution of molecular crystals from X-ray laboratory powder data
Zhukov SG; Chernyshev VV; Babaev EV; Sonneveld EJ; Schenk H

Structural aspects of the solid-state polycondensation reaction in alkali 4-halogenomethylbenzoates
Herzberg O; Ehrenberg H; Kitchin SJ; Harris KDM; Epple M
JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 156, Iss 1, pp 61-67

Ab initio structure determination of new compound LiAlB2O5
He M; Chen XL; Lan YC; Li H; Xu YP
JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 156, Iss 1, pp 181-184
LiAlB2O5, C2/c,

OH-F disorder in non-centrosymmetric Zn-2(BO3)(OH)(0.75)F-0.25: ab initio structure determination and NMR study; comparison with tridymite and fluoride borates
Corbel G; Suard E; Emery J; Leblanc M
JOURNAL OF ALLOYS AND COMPOUNDS 2001, Vol 315, Iss 1-2, pp 285, 287-295.
Zn-2(BO3)(OH)(0.75)F-0.25,  P2(1),

Crystal structure of 5'-phenyl-1,1':3',1''-terphenyl-4-carboxylic acid, a 27 atoms organic compound by powder method
W. Lasocha, J. Czapkiewicz and P. Milart and H. Schenk
Zeitschrift fuer Kristallographie  216 (2001)

The crystal structure of sodium oxamate NaC2O3NH2 from powder diffraction data
R. B. Helmholdt, E. J. Sonneveld, V. V. Chernyshev and H. Schenk
Zeitschrift fuer Kristallographie  216 (2001)

Sodium 4-(2-pyridinyldiazenyl)resorcinolate monohydrate and ammonium 2,4-dinitro-1-naphthalenolate from powder diffraction data
A. V. Yatsenko, K. A. Paseshnichenko, V. V. Chernyshev and H. Schenk
Acta Cryst. (2001). C57, 397-399.

Structure determination of two intercalated compounds VOPO4·(CH2)4O and VOPO4·OH-(CH2)2-O-(CH2)2-OH; synchrotron powder diffraction and molecular modelling
K. Goubitz, P. Capková, K. Melánová, W. Molleman and H. Schenk
Acta Cryst. (2001). B57, 178-183.
VOPO4-thf and
synchrotron powder diffraction and molecular modelling

Ab initio structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: combined use of direct methods and the Monte Carlo method
Y. Tanahashi, H. Nakamura, S. Yamazaki, Y. Kojima, H. Saito, T. Ida and H. Toraya
Acta Cryst. (2001). B57, 184-189.
C6H12O4,   , , , Sync/
direct method completed by using Monte Carlo techniques

Crystal structure determination of a series of small organic compounds from powder data
K. Goubitz, E. J. Sonneveld and H. Schenk
Z. Kristallogr. 216 (2001) 176-181.
2,4-di-bromo-aniline (A; C6H5NBr2), P212121
4-iodo-anisole (B; C7H7OI), Pca21
2-iodo-benzenemethanol (C; C7H7OI), P21/n
2-amino-benzothiazole (D; C7H6N2S) and 2-amino, P21/c
5-bromo-pyridine (E; C5H5N2Br), P21/c
Grid search and Rietveld refinement have been used to determine the structures. All compounds were measured on a Guinier camera. In addition, the structure of compound (A) was confirmed by single-crystal structure determination.

Chiral metal-dithiolene/viologen ion pairs - Synthesis and electrical conductivity
H. Kisch, B. Eisen, R. Dinnebier, K. Shankland, W.I.F. David and Falk Knoch
Chem. Eur. J. 7 (2001) 738-748.
ITO, Simulated annealing DASH, GSAS

Crystal structure of the complex of 1,8-bis(dimethylamino)-naphthalene with p-nitrosophenol by powder diffraction methods
W. Lasocha, P. Milart, A. Rafalska-Lasocha and H. Schenk
Z. Kristallogr. 216 (2001)

The Crystal and Molecular Structures of Norbornene
M. Brunelli, A.N. Fitch, A. Jouanneaux and A.J. Mora,
Z. Kristallogr. 216 (2001) 51-55.

Crystal structure determination of p-bromoaniline using laboratory X-ray powder diffraction data
Delgado,-G.; Mora,-A.-J.
Materials-Science-Forum. 2001; 378-381 pt. 2: 795-7

High-pressure structures of alpha and delta-ZrMo2O8
A.M. Krogh Andersen and S. Stefan Carlson,
Acta Cryst. B57 (2001) 20-26.
delta-ZrMo2O8, C2/m, C1=5, Nc=9, C2=5, Sync /

Structure of Nd10W22O81 from high-resolution electron microscopy and X-ray powder diffraction
C. Grenthe, A. Guagluardi, M. Sundberg and P.-E. Werner,
Acta Cryst. B57 (2001) 13-19.
Nd10W22O81, Pbcm, C1=33, Nc=77, C2=10, XC1 /
Cell previously known, EXPO, EQUI, PATT, EXPO, DBW3.2S

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Armel Le Bail