COMMAND FILE (.PCR) FOR THE FIRST CIMETIDINE REFINEMENT BY FULLPROF
Cimetidine C10H16N6S
0 5 1 22 2 0 1 1 0 0 1 0 0 0
0 0 1 0 1 0 0 0 1 1 1 1 0 1 2 0 0
1.529040 1.529040 0.0000 90.0000 20.0000 0.0000 0.0000 70.00 0.0000
12 0.01 0.40 0.40 0.40 0.20 8.010 0.010 84.990 0.000 0.000
8.24 1537.00
8.87 1407.00
9.68 1296.00
10.63 1135.00
11.27 1059.00
11.90 969.00
12.22 948.00
13.18 883.00
13.81 827.00
15.09 788.00
15.72 782.00
17.13 780.00
17.18 749.00
20.13 705.00
20.93 631.00
21.57 617.00
24.75 598.00
29.23 545.00
30.82 493.00
36.72 441.00
37.11 427.00
83.56 427.00
1.00 9.00
84.99 170.00
81
0.0102 131.00 0.0000 0.00 0.0000 0.00
C10H16N6S
17 0 0 1.0 0.0 0.0 0 0 0 0 0 0.00 0 5 0
P 21/N
S1 S 0.98225 0.41503 0.19332 3.00000 1.00000 0 0 0
141.00 151.00 161.00 171.00 0.00
C6 C 0.14177 0.39598 0.15023 3.00000 1.00000 0 0 0
181.00 191.00 201.00 211.00 0.00
N4 N 0.13296 0.23003 0.73484 3.00000 1.00000 0 0 0
221.00 231.00 241.00 251.00 0.00
N1 N 0.45158 0.37269 0.55990 3.00000 1.00000 0 0 0
261.00 271.00 281.00 291.00 0.00
N5 N 0.60019 0.40636 0.39380 3.00000 1.00000 0 0 0
301.00 311.00 321.00 331.00 0.00
N3 N 0.36284 0.44256 0.25554 3.00000 1.00000 0 0 0
341.00 351.00 361.00 371.00 0.00
C8 C 0.46544 0.40529 0.38373 3.00000 1.00000 0 0 0
381.00 391.00 401.00 411.00 0.00
C3 C 0.03672 0.28399 0.66286 3.00000 1.00000 0 0 0
421.00 431.00 441.00 451.00 0.00
C1 C 0.23339 0.25847 0.68097 3.00000 1.00000 0 0 0
461.00 471.00 481.00 491.00 0.00
N2 N 0.20613 0.31654 0.57497 3.00000 1.00000 0 0 0
501.00 511.00 521.00 531.00 0.00
C5 C 0.00746 0.40654 0.48431 3.00000 1.00000 0 0 0
541.00 551.00 561.00 571.00 0.00
C7 C 0.23358 0.46350 0.26609 3.00000 1.00000 0 0 0
581.00 591.00 601.00 611.00 0.00
C4 C 0.90373 0.28652 0.71387 3.00000 1.00000 0 0 0
621.00 631.00 641.00 651.00 0.00
C2 C 0.09607 0.33236 0.57021 3.00000 1.00000 0 0 0
661.00 671.00 681.00 691.00 0.00
N6 N 0.66480 0.49081 0.15447 3.00000 1.00000 0 0 0
701.00 711.00 721.00 731.00 0.00
C10 C 0.62061 0.45236 0.25369 3.00000 1.00000 0 0 0
741.00 751.00 761.00 771.00 0.00
C9 C 0.55481 0.39157 0.71394 3.00000 1.00000 0 0 0
781.00 791.00 801.00 811.00 0.00
0.37821E-02 0.1701 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov Strain
11.00000 21.00 0.00 0.00 0.00 0.00
0.01182-0.00483 0.00223 0.01155 0.00000 0.00000 0.00000 0 U V W X Y Siz12
91.00 81.00 31.00 121.00 0.00 0.00 0.00
10.700376 18.820902 6.825592 90.000000 111.284546 90.000000 Cell params
41.00000 51.00000 61.00000 0.00000 71.00000 0.00000
1.00000 0.00000 0.08719 0.01631 0.00000 0.00000 O1 O2 A-symtry Params
0.00 0.00 101.00 111.00 0.00 0.00
RESULTS
*******************************************************
*** PROGRAM FULLPROF (Version 3.2 - Jan97-LLB JRC) ***
*******************************************************
Rietveld, Profile Matching & Integrated Intensity
Refinement of X-ray and/or Neutron Data
Date: 06/25/97 Time: 09:08:56.45
=> PCR file code: cim1
=> DAT file code: cim1
=> Title: Cimetidine C10H16N6S
==> CONDITIONS OF THIS RUN:
=> Global Refinement of X-ray powder diffraction data
Bragg-Brentano or Debye-Scherrer geometry
=> The 5th default profile function was selected
=> Data from D1A,D2B (ILL)
=> Wavelengths: 1.52904 1.52904
=> Base of peaks: 2.0*HW* 20.00
=> Cos(Monochromator angle)= 0.0000
=> Absorption correction (muR-eff): 0.0000
==> Angular range, step and number of points:
2Thmin: 8.0100 2Thmax: 84.9900 Step: 0.0100 No. of points: 7699
=> Crystal Structure Refinement for phase: 1
=> Scor: 3.6514
==> RESULTS OF REFINEMENT:
=> No. of fitted parameters: 81
------------------------------------------------------------------------------
=> Phase No. 1 C10H16N6S P 21/N
------------------------------------------------------------------------------
=> No. of reflections: 924
==> ATOM PARAMETERS:
Name x sx y sy z sz B sB occ. socc.
S1 0.98523( 22) 0.41390( 10) 0.19953( 33) 3.446( 63) 1.000( 0)
C6 0.14323( 69) 0.39332( 33) 0.14463( 95) 2.393(222) 1.000( 0)
N4 0.12808( 65) 0.23514( 31) 0.72688( 86) 2.548(187) 1.000( 0)
N1 0.45268( 60) 0.37273( 31) 0.56131( 95) 3.441(220) 1.000( 0)
N5 0.59352( 64) 0.40863( 34) 0.39126( 93) 4.074(207) 1.000( 0)
N3 0.36874( 63) 0.44625( 33) 0.24632( 94) 4.018(201) 1.000( 0)
C8 0.46070( 81) 0.40489( 40) 0.40155( 120) 2.655(231) 1.000( 0)
C3 0.02869( 74) 0.28828( 45) 0.66868( 118) 2.199(237) 1.000( 0)
C1 0.23174( 75) 0.25195( 46) 0.67730( 119) 3.659(261) 1.000( 0)
N2 0.21030( 65) 0.31723( 32) 0.56634( 92) 2.993(202) 1.000( 0)
C5 0.02448( 67) 0.41120( 31) 0.49391( 94) 1.839(187) 1.000( 0)
C7 0.23598( 66) 0.46322( 34) 0.27858( 99) 1.950(220) 1.000( 0)
C4 0.89727( 64) 0.28175( 35) 0.70964( 91) 0.921(205) 1.000( 0)
C2 0.08631( 75) 0.33676( 39) 0.57645( 110) 0.979(208) 1.000( 0)
N6 0.66651( 60) 0.48746( 33) 0.15019( 89) 4.309(236) 1.000( 0)
C10 0.62392( 74) 0.44993( 40) 0.25794( 118) 1.817(229) 1.000( 0)
C9 0.56444( 64) 0.34226( 34) 0.72692( 97) 2.442(223) 1.000( 0)
==> PROFILE PARAMETERS:
=> Cell parameters :
10.70037 0.00008
18.82090 0.00016
6.82559 0.00006
90.00000 0.00000
111.28455 0.00042
90.00000 0.00000
=> Overall scale factor : 0.003781664 0.000014487
=> ETA(p-V) or M(P-VII) : 0.16919 0.01242
=> Overall Tem. factor : 0.00000 0.00000
=> Halfwidth parameters : 0.01176 0.00072
-0.00481 0.00039
0.00223 0.00005
=> Preferred orientation: 1.00000 0.00000
0.00000 0.00000
=> Asymmetry parameters : 0.08717 0.00315
0.01633 0.00049
0.00000 0.00000
0.00000 0.00000
=> X and Y parameters : 0.01146 0.00049
0.00000 0.00000
=> Strain parameters : 0.00000 0.00000
0.00000 0.00000
0.00000 0.00000
=> Size parameters : 0.00000 0.00000
0.00000 0.00000
==> GLOBAL PARAMETERS:
=> Zero-point: 0.0102 0.0004
=> Cos( theta)-shift parameter : 0.0000 0.0000
=> Sin(2theta)-shift parameter : 0.0000 0.0000
==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS:
=> Cycle: 12 => MaxCycle: 12
=> N-P+C: 7517
=> Rp: 6.53 Rwp: 9.06 Rexp: 2.99 Chi2: 9.16 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 12.4 Rwp: 14.2 Rexp: 4.69 Chi2: 9.16
=> Deviance: 0.729E+05 Dev* : 9.692
=> DW-Stat.: 0.2606 DW-exp: 1.9504
=> N-sigma of the GoF: 500.452
==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:
=> N-P+C: 7397
=> Rp: 6.60 Rwp: 9.12 Rexp: 2.99 Chi2: 9.30 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 12.3 Rwp: 14.2 Rexp: 4.65 Chi2: 9.30
=> Deviance: 0.728E+05 Dev* : 9.841
=> DW-Stat.: 0.2608 DW-exp: 1.9502
=> N-sigma of the GoF: 504.974
=> Phase: 1
=> Bragg R-factor: 7.73 Vol: 1280.846 Fract(%): 0.00
=> Rf-factor= 7.55 ATZ: 0.000 Brindley: 1.0000