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