FULLPROF refinement with the SHELXS86 model, isotropic B

    Na/COO       test P21/a                                            
   0   5   1  15   2   0   1   1   0   0   1   0   0   0   0   0   0
   0   0   1   0   1   0   0   0   1   1   0   1   0   0   2   0   0
 1.540560 1.544390  0.5000 90.0000  9.0000  0.7995  0.0000   80.00    0.0000
 10 0.01 0.40 0.40 0.40 0.20      10.00      0.02    130.00   0.000   0.000
   10.40      2746.58
   11.40      2372.05
   12.98      1955.90
   14.56      1706.21
   15.56      1622.98
   18.14      1464.84
   20.14      1364.97
   21.12      1332.06
   28.08      1404.55
   35.04      1794.20
   40.60      1893.88
   48.14      1830.45
   59.48      1540.48
   67.82      1231.80
  116.68      1065.34
    1.00   10.00
  130.00  170.00
      29    !Number of refined parameters
 -0.0826  121.00  0.0000    0.00  0.0000    0.00 0.000000    0.00   0
   Na/COO                                                             
   4   0   0 1.0 0.0 0.0   0   0   0   0   0        0.00   0   5   0
P 21/A                   <-- Space group symbol
NA   NA      0.35391  0.05500  0.80301  2.00000  1.00000   0   0
              131.00   141.00   151.00   161.00     0.00
    0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
       0.00     0.00     0.00     0.00     0.00     0.00
C    C       0.06602  0.04125  0.64319  2.00000  1.00000   0   0
              171.00   181.00   191.00   201.00     0.00
    0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
       0.00     0.00     0.00     0.00     0.00     0.00
O1   O       0.15013 -0.12715  0.65019  2.00000  1.00000   0   0
              211.00   221.00   231.00   241.00     0.00
    0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
       0.00     0.00     0.00     0.00     0.00     0.00
O2   O       0.42982 -0.23030  0.25765  2.00000  1.00000   0   0
              251.00   261.00   271.00   281.00     0.00
    0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
       0.00     0.00     0.00     0.00     0.00     0.00
 0.33613      0.3492  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
 0.03405 0.00830 0.02634  0.0000  0.0000  0.0000  0.0000   0  U V W X Y Siz12
   51.00   41.00   31.00  291.00    0.00    0.00    0.00
  10.422156   5.257346   3.483227  90.000000  93.098778  90.000000 Cell params
   81.00000   91.00000  101.00000    0.00000  111.00000    0.00000
 1.00000 0.00000 0.08540 0.06058 0.00000 0.00000    O1 O2 A-symtry Params
    0.00    0.00   61.00   71.00    0.00    0.00

FULLPROF refinement with the SHELXS86 model, anisotropic B

   Na/COO       test P21/a                                            
   0   5   1  15   2   0   1   1   0   0   1   0   0   0   0   0   0
   0   0   1   0   1   0   0   0   1   1   0   1   0   0   2   0   0
 1.540560 1.544390  0.5000 90.0000  9.0000  0.7995  0.0000   80.00    0.0000
 10 0.01 0.40 0.40 0.40 0.20      10.00      0.02    130.00   0.000   0.000
   10.40      2746.58
   11.40      2372.05
   12.98      1955.90
   14.56      1706.21
   15.56      1622.98
   18.14      1464.84
   20.14      1364.97
   21.12      1332.06
   28.08      1404.55
   35.04      1794.20
   40.60      1893.88
   48.14      1830.45
   59.48      1540.48
   67.82      1231.80
  116.68      1065.34
    1.00   10.00
  130.00  170.00
      50    !Number of refined parameters
 -0.0522  121.00  0.0000    0.00  0.0000    0.00 0.000000    0.00   0
   Na/COO                                                             
   4   0   0 0.0 0.0 1.0   0   0   0   0   0        0.00   0   5   0
P 21/A                   <-- Space group symbol
NA   NA      0.35423  0.05875  0.80439  0.00000  1.00000   0   0
              131.00   141.00   151.00     0.00     0.00
    0.00492  0.01599  0.04233 -0.00018 -0.00388  0.00320
     161.00   301.00   311.00   321.00   331.00   341.00
C    C       0.06382  0.04012  0.61304  0.00000  1.00000   0   0
              171.00   181.00   191.00     0.00     0.00
    0.00335  0.01399  0.01065 -0.00003  0.00412  0.00554
     201.00   351.00   361.00   371.00   381.00   391.00
O1   O       0.15180 -0.11837  0.65925  0.00000  1.00000   0   0
              211.00   221.00   231.00     0.00     0.00
    0.00264  0.01478  0.03274  0.00265 -0.00146 -0.00270
     241.00   401.00   411.00   421.00   431.00   441.00
O2   O       0.43168 -0.23398  0.27036  0.00000  1.00000   0   0
              251.00   261.00   271.00     0.00     0.00
    0.00516  0.00766  0.02899  0.00074 -0.00144  0.00944
     281.00   451.00   461.00   471.00   481.00   491.00
 0.34164      0.1703  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
 0.03528-0.01400 0.03396  0.0057  0.0000  0.0000  0.0000   0  U V W X Y Siz12
   51.00   41.00   31.00  291.00    0.00    0.00    0.00
  10.428038   5.259401   3.483972  90.000000  93.097229  90.000000 Cell params
   81.00000   91.00000  101.00000    0.00000  111.00000    0.00000
 1.09497 0.00000 0.13667 0.05702 0.00000 0.00000    O1 O2 A-symtry Params
  501.00    0.00   61.00   71.00    0.00    0.00

Result

 

        *******************************************************
        *** PROGRAM FULLPROF (Version 3.1d - Jul96-LLB JRC) ***
        *******************************************************
           Rietveld, Profile Matching & Integrated Intensity
                Refinement of X-ray and/or Neutron Data


    Date: 02/13/97  Time: 09:25:37.41   

 => PCR file code: naoxa
 => DAT file code: naoxa
 => Title:   Na/COO       test P21/a                                            

 ==> 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 supplied in free format 
 => Wavelengths:  1.54056 1.54439
 => Base of peaks: 2.0*HW*    9.00
 => Cos(Monochromator angle)=   0.7995
 => Absorption correction (muR-eff):   0.0000
 ==> Angular range, step and number of points:
     2Thmin:  10.0000  2Thmax: 130.0000  Step:   0.0200  No. of points:   6001
 => Crystal Structure Refinement for phase: 1
 => Scor: 3.8476

 ==> RESULTS OF REFINEMENT:


 => No. of fitted parameters:   50


------------------------------------------------------------------------------
 => Phase No.  1    Na/COO                               P 21/A              
------------------------------------------------------------------------------

 =>  No. of reflections:    648


 ==> ATOM PARAMETERS:

  Name    x     sx       y     sy       z      sz      B   sB  occ.  socc.

 NA    0.35423(   6)  0.05875(  13)  0.80439(  17)  0.000(  0)  1.000(  0)
 C     0.06382(  13)  0.04012(  33)  0.61304(  49)  0.000(  0)  1.000(  0)
 O1    0.15180(   9) -0.11837(  18)  0.65925(  28)  0.000(  0)  1.000(  0)
 O2    0.43168(   8) -0.23398(  18)  0.27036(  30)  0.000(  0)  1.000(  0)

 =>   Anisotropic Betas*1E04

 Name      B11     B22     B33     B12     B13     B23  
          sB11    sB22    sB33    sB12    sB13    sB23  

 NA       49.2   159.9   423.3    -1.8   -38.8    32.0
           0.5     1.8     5.4     1.4     2.2     5.3
 C        33.5   139.9   106.5    -0.3    41.2    55.4
           1.4     4.1    11.1     3.9     5.5    12.6
 O1       26.4   147.8   327.4    26.5   -14.6   -27.0
           0.8     3.5    10.2     2.4     3.6     8.2
 O2       51.6    76.6   289.9     7.4   -14.4    94.4
           0.8     2.7     7.6     2.5     3.6     7.1

 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                             10.42804   0.00015
                              5.25940   0.00007
                              3.48397   0.00006
                             90.00000   0.00000
                             93.09723   0.00078
                             90.00000   0.00000
 
 => Overall scale factor :    0.341635168   0.000728010
 => ETA(p-V) or M(P-VII) :    0.17026   0.00894
 => Overall Tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.03528   0.00235
                             -0.01400   0.00258
                              0.03396   0.00065
 => Preferred orientation:    1.09497   0.00171
                              0.00000   0.00000
 => Asymmetry parameters :    0.13667   0.00341
                              0.05702   0.00067
                              0.00000   0.00000
                              0.00000   0.00000
 => X and Y parameters   :    0.00569   0.00024
                              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:  -0.0522  0.0010
 => Cos( theta)-shift parameter :   0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000


 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:

 => N-P+C:  5533
 => Rp: 3.98     Rwp: 5.47     Rexp:    1.49 Chi2:  13.4      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 5.71     Rwp: 7.19     Rexp:    1.96 Chi2:  13.4    
 => Deviance: 0.757E+05     Dev*  :  13.68    
 => DW-Stat.:    0.2358     DW-exp:     1.9350
 => N-sigma of the GoF:      653.519
 => Phase:  1
 => Bragg R-factor:  2.56       Vol:     190.800   Fract(%):     0.00
 => Rf-factor= 2.38             ATZ:       0.000   Brindley:   1.0000