1
 TITL [Pd(NH3)4]Cr2O7   P21/c                                                    
 CELL 1.5418 7.7692  11.5738  11.8505  90.0 105.468  90.0                        
 LATT 1                                                                          
 SYMM -X,0.5+Y,0.5-Z                                                             
 SFAC PD 19.3319 0.698655 15.5017 7.98929 5.29537 25.2052 =                      
         0.605844 76.8986 5.26593 0.1215 3.9337 0. 0.7                           
 SFAC CR 10.6406 6.1038 7.3537 0.392 3.324 20.2626 1.4922 =                      
         98.7399 1.1832 -0.1635 2.4439 0. 0.3                                    
 SFAC O N H                                                                      
 UNIT 4 8 28 16 48                                                               

 V = 1026.99    F(000) =  759.95    MU =   10.04

 MERG 2                                                                          
 L.S. 4                                                                          
 FVAR 1.                                                                         
 PD1   1  10.0000  10.0000  10.5000 10.500000  10.015                            
 PD2   1  10.0000  10.0000  10.0000 10.500000  10.015                            
 CR1   2   0.3434   0.2496   0.8156 11.0000    10.015                            
 CR2   2   0.6566   0.2504   0.6844 11.0000    10.015                            
 BOND 1                                                                          
 FMAP 2                                                                          
 PLAN 10                                                                         
 GRID -4 -1 -2 4 1 2                                                             
 LIST 1 1                                                                        
 HKLF 3                                                                          

   137 REFLEXIONS READ, OF WHICH    0 REJECTED

 END                                                                             

  [Pd(NH3)4]Cr2O7   P21/c                


 ATOM      X/A      Y/B      Z/C          K          U11      U22      U33      U23      U13      U12

0PD1       .0000    .0000    .5000       .5000       .0150
           .0000    .0000    .0000       .0000       .0000
0PD2       .0000    .0000    .0000       .5000       .0150
           .0000    .0000    .0000       .0000       .0000
0CR1       .3874    .2116    .8305      1.0000       .0150
           .0085    .0059    .0051       .0000       .0000
0CR2       .6997    .2445    .7061      1.0000       .0150
           .0086    .0063    .0053       .0000       .0000



 RESIDUALS BEFORE CYCLE   5 FOR  [Pd(NH3)4]Cr2O7   P21/c                

 R =   .3555     RW =   .3555     RG =   .3613     RM =   .3613




1 DIFFERENCE MAP  1  FOR  [Pd(NH3)4]Cr2O7   P21/c                


 MAXIMUM =  230.41,  MINIMUM = -186.12

 MULTIPLIED BY    75.2228          (SCAN  2)




      ATOM HEIGHT   X/A     Y/B     Z/C   S.O.F. MOLECULE ELEVATION

    1   PD1          .0000   .0000   .5000   .5000    0        .00
    2   PD2          .0000   .0000   .0000   .5000    1        .69
    3   CR1          .3874   .2116  -.1695  1.0000    1       1.37
    4   CR2          .6997   .2445   .7061  1.0000    0        .00
    5   Q  1  230.   .2870   .0355   .0477  1.0000    1        .69
    6   Q  2  222.   .6653   .1337   .6208  1.0000    0        .00
    7   Q  3  209.   .3459   .0788  -.1812  1.0000    1        .00
    8   Q  4  205.   .0112  -.0002   .1347  1.0000    1       1.28
    9   Q  5  205.  -.0112   .0002   .8653  **  .000 FROM   8
   10   Q  6  205.   .0112  -.0002   .1347  **  .000 FROM   8
   11   Q  7  205.   .9888   .0002   .8653  **  .000 FROM   8
   12   Q  8  194.   .7071   .2432   .3395  1.0000    0        .00
   13   Q  9  193.   .3684   .2410  -.2673  1.0000    1       1.28
   14   Q 10  191.   .9673   .0889   .5827  1.0000    0        .00
   15   Q 11  185.  -.0044   .1691   .0115  1.0000    0        .00
   16   Q 12  185.   .9956   .1691   .0115  **  .000 FROM  15
   17   Q 13  181.   .2851   .0404   .5390  1.0000    0        .00
   18   Q 14  175.   .9562   .2314   .4571  1.0000    0        .00


 BONDS (INCLUDING SYMMETRY RELATED ATOMS)

      2-  5  2.19      2-  5  2.19      4-  6  1.61      3-  7  1.57      5-  7  2.91      2-  8  1.58      5-  8  2.65

      2-  8  1.58      5-  8  2.75      3- 13  1.18      7- 13  2.17      1- 14  1.49      1- 14  1.49     15- 18  1.32

                           5
1  OBSERVED AND CALCULATED STRUCTURE FACTORS FOR  [Pd(NH3)4]Cr2O7   P21/c                                                PAGE  1

   H  K  L   FO   FC   S     H  K  L   FO   FC   S     H  K  L   FO   FC   S     H  K  L   FO   FC   S     H  K  L   FO   FC   S  

   1  0  0   89   81   3    -1  5  1   13  -46   3     2  4  2  105  119   3    -3  1  4   32   11   5    -7  2  6   22   95   8
   2  0  0   80  110   3     1  5  1   39    3   4     5  4  2   69  103  10     0  1  4   23    1   3    -3  2  6   60   59   4
   3  0  0  455  235   5     2  5  1   57  -35   2     2  5  2   71   43   3     2  1  4   58  -94   6     0  3  6   43   50   5
   1  1  0   31   28   3     1  6  1   83  -62   2     3  5  2   87   20   4    -5  2  4  126  155   6     1  5  6   53    6   4
   2  1  0   64   29   2     2  7  1   77   28   6    -1  6  2  124  134   5    -3  2  4   91  110   4     4  5  6   26   -5   8
   3  1  0   58  -96   4     3  9  1    3   33   2     0  6  2  195  172   5    -2  2  4  162  258   4    -2  1  7   87   10   5
   0  2  0   26    9   5    -5  0  2  161  143   6     1  6  2   51   70   3    -1  2  4   96   38   3    -2  2  7   87   -5   4
   1  2  0  272  251   2    -3  0  2   69   47   2    -1  7  2   46  -54   7     0  2  4  106  140   3    -1  2  7   46  -14   7
   2  2  0  211  206   3    -2  0  2  343  300   3    -7  1  3   29    2   8     1  2  4   89  216   3    -1  3  7   32   29   2
   3  3  0   54   76   4    -1  0  2  145  139   3    -2  1  3   37   -4   4    -1  3  4   40   27   1    -6  4  7   18   -3   4
   0  4  0  333  266   4     0  0  2   20   53   4    -1  1  3   45   13   1     1  3  4   65  -55   4    -3  5  7   66  -19  10
   1  4  0  109   94   3     1  0  2  307  305   2     0  1  3   39  -17   1     3  3  4   56  -19   3    -1  6  7   12  -26  10
   1  5  0   12   46   4     3  0  2  126   96   6     1  1  3    5   14   0    -3  4  4  112  126   6    -3  0  8   42   11   8
  -2  1  1   23   17   2    -3  1  2  174  -64   2    -3  2  3   16  -27   7    -1  4  4  171  206   4     0  0  8   82   45   8
  -1  1  1    6  -17   6     0  1  2   20   26   1    -2  2  3   66   38   4     0  4  4  161  141   4     2  0  8  104   91  19
   0  1  1    0   10   0     1  1  2   89  -75   2    -3  3  3   34   13   2     2  4  4  122  147   6    -2  3  8   74   20   5
   1  1  1   11    2   3     2  1  2   27   39   2    -2  3  3   13   11   2     3  8  4   30  119   8     1  3  8   59   39   9
  -3  2  1   39   30   2     3  1  2   58   58   2     0  3  3   40   42   2     0  1  5   18    7   4     0  7  8   60  -23  17
  -2  2  1   27  -17   3    -3  2  2  202  223   4    -1  4  3   31   38   3    -2  2  5   50  -23   3    -5  1  9   10   -7  10
  -1  2  1   17  -14   1    -2  2  2    2   29   1     0  4  3   42    9   3     1  2  5   56    3   4    -1  1  9   37    8   8
   0  2  1   44   41   2    -1  2  2  176  193   2     1  4  3   36  -44   7     2  2  5   55   12   4    -2  3  9   10    4   3
   1  2  1   88  -40   1     0  2  2  321  273   2    -2  5  3   47  -13   2    -2  3  5   38   24   2    -2  4  9   27  -31   6
   2  2  1   57   18   2    -1  3  2    9  -17   1    -2  6  3   73   61   6    -2  4  5   55   37   6     0  1 10   68  -46  10
  -2  3  1   19  -42   1     1  3  2   68   63   3    -2  9  3   29   -9   7     0  6  5   51  -37   4    -1  2 10   83   78   9
  -1  3  1   10   40   3    -5  4  2  135  131   6    -1  0  4  318  272   4    -5  8  5   62   30  22    -3  4 10   78  121  16
   0  3  1   36  -23   1    -2  4  2  130  229   4     1  0  4   71   57   5    -7  0  6   88   54  19     0  4 10   60   99  14
   2  3  1   32   31   1    -1  4  2  154  122   3     2  0  4  187  189   5     0  1  6   68  -52   3    -3  5 10    5   -2   2
  -2  5  1   38   50   4     0  4  2   46   64   3
1
1 [Pd(NH3)4]Cr2O7   P21/c                


 DEVIATIONS GREATER THAN 2 SIGMA

   H   K   L     FO      FC   D/SIGMA

   3   0   0  454.93  236.45    5.41
  -3   1   2  174.50   64.55    2.72
  -2   4   2  129.89  230.76    2.50
  -2   2   4  161.79  259.45    2.42
   1   2   4   88.71  217.28    3.18
   3   8   4   30.49  120.75    2.23
  -2   2   7   86.75    4.90    2.03
1ANALYSIS OF VARIANCE FOR [Pd(NH3)4]Cr2O7   P21/c                


                   GGG    UGG    GUG    UUG    GGU    UGU    GUU    UUU    ALL

        N           20     31     12     18     13     11     18     14    137

        V         4320   5574   2776   3716   3223   2691   2697   2648   3935



 SIN THETA     0.00 -  .20 -  .25 -  .29 -  .33 -  .37 -  .41 -  .47 -  .55 -  .67 -  .76

        N           16     12     13     14     14     14     15     12     13     14

        V         2080   2392   3038   7445   4936   2458   2877   4046   2858   4095



 SQRT(F/FMAX)  0.00 -  .17 -  .24 -  .29 -  .32 -  .36 -  .39 -  .43 -  .49 -  .60 - 1.00

        N           14     13     18     13     16     13     10     14     12     14

        V         1986   2607   2684   2242   3221   2871   3306   5511   4496   7231



         ABS(H)      0      1      2      3      4      5      6      7      8      9     10     11     12     13    REST

        N           24     42     37     23      1      6      1      3      0      0      0      0      0      0      0

        V         2727   3184   3843   6098   2087   2434   1519   4920      0      0      0      0      0      0      0



         ABS(K)      0      1      2      3      4      5      6      7      8      9     10     11     12     13    REST

        N           17     26     29     19     20     12      7      3      2      2      0      0      0      0      0

        V         5887   3323   4530   2024   3583   3585   1623   3536   6761   2594      0      0      0      0      0



         ABS(L)      0      1      2      3      4      5      6      7      8      9     10     11     12     13    REST

        N           13     21     30     16     20      8      7      7      6      4      5      0      0      0      0

        V         6703   2451   3653   2190   4933   2967   3685   4804   3413   1497   2875      0      0      0      0