++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +                                                          +
 +  SHELXS-86 - CRYSTAL STRUCTURE SOLUTION - MSDOS VERSION  +
 +                                                          +
 +  PDCR8                  STARTED AT 18: 0 ON 17-FEB-1997  +
 +                                                          +
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 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. 0.7 106.4
 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 51.996
 SFAC O N H
 UNIT 4 8 28 16 48

 V =   1026.99     AT VOL =  18.3     F(000) =   760.0     MU =   1.06 MM-1

 MAX SINGLE PATTERSON VECTOR = 134.7    CELL WT =   1562.04    RHO =  2.526

 PATT
 HKLF 3

 ** WARNING - IT WOULD BE BETTER TO INPUT F-SQUARED THAN F SO
 ** THAT ZERO AND NEGATIVE INTENSITIES ARE TREATED CORRECTLY


     137  REFLECTIONS READ, OF WHICH     0  REJECTED

    MAXIMUM H, K, L AND 2-THETA =    7.    9.   10.   98.07

     137  UNIQUE REFLECTIONS, OF WHICH    119  OBSERVED

    R(INT) = 0.0000     R(SIGMA) = 0.0594      FRIEDEL OPPOSITES MERGED



 NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS

 RESOLUTION  INF    5.00    3.50    2.50    2.00    1.70    1.50    1.40    1.30    1.20    1.10    1.00

 N(OBSERVED)       8.     14.     21.     29.     15.     12.      5.      4.      4.      3.      4.

 N(MEASURED)      10.     14.     23.     31.     15.     12.      5.      4.      6.      7.     10.

 N(THEORY)        10.     15.     45.     61.     88.     98.     74.     91.    140.    185.    266.

 TWO-THETA   0.0    17.7    25.4    35.9    45.3    53.9    61.9    66.8    72.7    79.9    89.0   100.9



 OBSERVED E .GT. 1.000 1.100 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900

 NUMBER            49    35    28    23    19    15    10     8     8     6


                   CENTRIC ACENTRIC    0KL      H0L      HK0      REST

 MEAN ABS(E*E-1)    0.968    0.736    0.521    0.498    0.911    0.645

 HIGHEST MEMORY FOR DATA REDUCTION =   350 +   715 +   685


       0.0 MINUTES CPU TIME

    SUMMARY OF PARAMETERS FOR  [Pd(NH3)4]Cr2O7   P21/c                

 ESEL  EMIN  1.000   EMAX  5.000   DELU 0.005   RENORM 0.700   AXIS 0
 OMIT  S  4.00   2THETA(MAX)  180.0
 PATT  M  -2   THRESH  25.0   RMIN  1.60   MAXVECS   288
 FMAP  CODE  6
 PLAN  NPEAKS  200   DEL1 0.500   DEL2 1.500
 TIME  T 999999.

 FMAP AND GRID SET BY PROGRAM

 FMAP   6  -1  13
 GRID    -5.000  -2  -1     5.000   2   1


 SUPER-SHARP PATTERSON FOR  [Pd(NH3)4]Cr2O7   P21/c                
 MAXIMUM =  999.10,  MINIMUM = -208.73       HIGHEST MEMORY USED = 10156 +  1569 +  1569


       0.0 MINUTES CPU TIME


          X       Y       Z    WEIGHT PEAK VECTOR

 1     0.0000  0.0000  0.0000    4.   999.   0.00
 2     0.0000  0.0000  0.5000    4.   376.   5.93
 3     0.3169  0.2538  0.2924    1.   339.   4.71
 4     0.0000  0.5000  0.5000    4.   310.   8.28
 5     0.0434  0.5000  0.0501    2.   280.   5.82
 6     0.3434  0.2527  0.7854    1.   259.   5.08
 7     0.3321  0.0000  0.5217    2.   227.   6.83
 8     0.0617  0.2676  0.2391    1.   203.   4.14
 9     0.2093  0.5000  0.0384    2.   199.   6.00
 10    0.4215  0.5000  0.5388    2.   197.   9.15
 11    0.3903  0.0000  0.9998    2.   188.   3.03
 12    0.0000  0.2806  0.5000    2.   178.   6.76
 13    0.3883  0.0000  0.5944    2.   177.   6.32
 14    0.3415  0.1286  0.3796    1.   170.   4.81
 15    0.3069  0.2980  0.2029    1.   168.   4.51
 16    0.2970  0.0840  0.3580    1.   167.   4.36
 17    0.1075  0.0000  0.7396    2.   161.   3.41
 18    0.3216  0.0558  0.8129    1.   160.   3.81
 19    0.2965  0.0882  0.9184    1.   159.   2.91
 20    0.0297  0.5000  0.2272    2.   158.   6.36
 21    0.1391  0.5000  0.9691    2.   145.   5.92
 22    0.3058  0.5000  0.8888    2.   143.   6.52
 23    0.3422  0.5000  0.7752    2.   138.   7.17
 24    0.2300  0.0000  0.8094    2.   136.   3.23
 25    0.0290  0.3974  0.8635    1.   135.   4.90
 26    0.3433  0.4323  0.2663    1.   133.   6.13
 27    0.3404  0.2044  0.5833    1.   124.   6.63
 28    0.3572  0.4025  0.4370    1.   121.   6.97
 29    0.0373  0.4330  0.7494    1.   118.   5.87
 30    0.3152  0.0000  0.1006    2.   118.   2.42
 31    0.3503  0.0629  0.0780    1.   118.   2.73
 32    0.3612  0.4399  0.8731    1.   116.   6.19
 33    0.3425  0.0000  0.3946    2.   113.   4.72
 34    0.0945  0.0655  0.1937    1.   107.   2.34
 35    0.2966  0.4230  0.1417    1.   107.   5.48
 36    0.3489  0.3601  0.9331    1.   106.   5.15
 37    0.3502  0.3775  0.7447    1.   106.   6.33
 38    0.3436  0.0256  0.0981    1.   102.   2.63
 39    0.3982  0.0816  0.6833    1.   102.   5.54
 40    0.0138  0.3319  0.3590    1.   101.   5.71
 41    0.3929  0.2819  0.1042    1.   101.   4.41
 42    0.3137  0.1328  0.5027    1.    99.   7.12
 43    0.4004  0.1364  0.2645    1.    97.   4.10
 44    0.0469  0.1236  0.0887    1.    90.   1.76
 45    0.9916  0.0676  0.2977    1.    90.   3.63
 46    0.2624  0.3079  0.5818    1.    88.   6.84
 47    0.2482  0.0000  0.6144    2.    85.   5.41
 48    0.4055  0.5000  0.0309    2.    84.   6.55
 49    0.3079  0.4574  0.6362    1.    83.   7.60
 50    0.9899  0.1721  0.0639    1.    82.   2.14
 51    0.3399  0.5000  0.3383    2.    79.   7.13
 52    0.3088  0.3554  0.5634    1.    79.   7.49
 53    0.3392  0.1918  0.0247    1.    79.   3.40
 54    0.0640  0.3202  0.9557    1.    76.   3.79
 55    0.4130  0.5000  0.4203    2.    76.   7.75
 56    0.0540  0.2657  0.6588    1.    75.   5.19
 57    0.3874  0.2409  0.0236    1.    66.   4.06
 58    0.2599  0.4442  0.7453    1.    65.   6.55
 59    0.3627  0.1393  0.1340    1.    63.   3.27
 60    0.3958  0.5000  0.6360    2.    61.   8.28
 61    0.3498  0.3208  0.6349    1.    60.   6.79
 62    0.0585  0.3762  0.4575    1.    59.   6.87
 63    0.0469  0.1055  0.6771    1.    59.   4.12
 64    0.2995  0.0000  0.6901    2.    51.   4.84
 65    0.0917  0.3840  0.9396    1.    43.   4.59
 66    0.1821  0.3003  0.8645    1.    39.   4.23
 67    0.3967  0.1865  0.5022    1.    39.   7.66
 68    0.4824  0.0000  0.2684    2.    38.   4.22
 69    0.0500  0.4260  0.3564    1.    35.   6.44
 70    0.1603  0.0000  0.3403    2.    25.   3.89



 LOCATION OF HEAVY ATOMS FROM PATTERSON

   696 E-VALUES GREATER THAN  1.000 SELECTED FOR RE

 TRIAL ATOMS FOR OPTIMISED RE =  0.345   R(PAT) =  0.337
 AT.NO.    X      Y      Z    S.O.F.  SELFMF SUPMF  MINIMUM DISTANCES (SELF FIRST)
  46.*   0.000  0.000  0.000  0.5000  309.9  999.0   7.77
  24.*   0.000  0.000  0.500  0.5000  309.9   43.0   7.77   5.79

 TRIAL ATOMS FOR OPTIMISED RE =  0.385   R(PAT) =  0.461
 AT.NO.    X      Y      Z    S.O.F.  SELFMF SUPMF  MINIMUM DISTANCES (SELF FIRST)
  46.*   0.000  0.000  0.250  1.0000   43.0  999.0   5.79
  24.*   0.683  0.746  0.958  1.0000   26.1  130.8   5.93   4.65

 TRIAL ATOMS FOR OPTIMISED RE =  0.284   R(PAT) =  0.375
 AT.NO.    X      Y      Z    S.O.F.  SELFMF SUPMF  MINIMUM DISTANCES (SELF FIRST)
  46.*   0.171  0.000  0.197  1.0000   66.0  999.0   4.72
  24.*   0.488  0.254  0.490  1.0000   96.1   93.0   5.71   4.71

 TRIAL ATOMS FOR OPTIMISED RE =  0.420   R(PAT) =  0.419
 AT.NO.    X      Y      Z    S.O.F.  SELFMF SUPMF  MINIMUM DISTANCES (SELF FIRST)
  46.*   0.203  0.250  0.015  1.0000   84.0  999.0   5.93
  24.*   0.203  0.750  0.515  1.0000   84.0   40.1   5.93   3.07

 POSSIBLE HEAVY ATOM POSITIONS FOR  [Pd(NH3)4]Cr2O7   P21/c                

      X       Y       Z     1/MULT     R(PAT)    RE(HA)   SELFMF

   0.000   0.000   0.000    0.5000     0.337     0.345    309.9

   0.171   0.000   0.197    1.0000     0.375     0.284     66.0

   0.203   0.250   0.015    1.0000     0.419     0.420     84.0

   0.000   0.000   0.250    1.0000     0.461     0.385     43.0

   0.194   0.120   0.012    1.0000     0.553     0.402     66.1

   0.211   0.250   0.269    1.0000     0.632     0.319     65.8

   0.022   0.250   0.025    1.0000     0.665     0.284     47.6

   0.158   0.127   0.146    1.0000     0.628     0.383     51.9

   0.153   0.250   0.444    1.0000     0.731     0.191      9.0

   0.195   0.000   0.500    1.0000     0.655     0.355     46.4

   0.161   0.028   0.406    1.0000     0.730     0.312     33.7

   0.000   0.250   0.250    1.0000     0.751     0.317     43.0

   0.198   0.093   0.251    1.0000     0.756     0.351     31.5

   0.170   0.250   0.169    1.0000     0.806     0.272     16.1

   0.181   0.220   0.437    1.0000     0.797     0.338     22.9

 ** IT WILL NOW BE ASSUMED THAT THE FIRST ATOM IN THE ABOVE LIST IS A CORRECT
 HEAVY ATOM.  IF THIS IS NOT TRUE, THE REST OF THE OUTPUT WILL BE WORTHLESS.
 IN SUCH A CASE, RERUN THE JOB WITH A DIFFERENT ATOM FROM THE ABOVE LIST
 INSERTED BETWEEN THE PATT AND HKLF INSTRUCTIONS


       0.1 MINUTES CPU TIME




 TENTATIVE HEAVY ATOM ASSIGNMENT FOR  [Pd(NH3)4]Cr2O7   P21/c                

 NAME SFAC   X      Y      Z     S.O.F.    SELFMF   SUPMF

 PD1    1  0.000  0.000  0.000   0.5000    309.9    999.0
 CR1    2  0.000  0.000  0.500   0.5000    309.9     43.0




 ATOM PEAK     X       Y       Z     SOF  HEIGHT  DISTANCES AND ANGLES

 PD1    0.  0.0000  0.0000  0.0000  0.500  1.29   0 17   1.526
                                                  3 17   1.526 180.0

 CR1    0.  0.0000  0.0000 -0.5000  0.500  1.67   0 3    0.688
                                                  0 6    1.178 105.5
                                                  1 3    0.688 180.0  74.5
                                                  2 6    1.178  74.5 180.0 105.5

 1    269.  0.3059 -0.2183 -0.1891  1.000  1.05   0 2    1.864
                                                  0 10   1.267 104.2
                                                  0 12   1.721 162.2  92.1

 2    259.  0.3354 -0.3687 -0.1309  1.000  1.82   0 1    1.864
                                                  0 19   1.884 132.5

 3    256.  0.0145 -0.0263 -0.4462  1.000  1.72   0 CR1  0.688
                                                  0 6    1.514  48.6
                                                  0 18   1.894 116.1  75.5
                                                  1 3    1.376   0.0  48.6 116.1
                                                  2 6    1.195  71.8 120.3 145.4  71.8

 5    200.  0.1034  0.0131 -0.2453  1.000  0.77   0 7    1.881
                                                  0 12   1.882  96.9
                                                  0 17   1.708  53.9 101.1

 6    179.  0.1418  0.0075 -0.5176  1.000  0.79   0 CR1  1.178
                                                  0 3    1.514  26.0
                                                  1 3    1.195  33.7  59.7

 7    178. -0.0454 -0.1036 -0.2134  1.000  2.41   0 5    1.881
                                                  0 13   1.292  74.2
                                                  0 17   1.635  57.6 119.1

 10   169.  0.2771 -0.2306 -0.2988  1.000  1.39   0 1    1.267
                                                  0 18   1.678 132.6

 12   164.  0.3187 -0.0704 -0.1996  1.000  0.00   0 1    1.721
                                                  0 5    1.882 117.9

 13   155. -0.1056 -0.0812 -0.3237  1.000  2.71   0 7    1.292

 17   142.  0.0296  0.0023 -0.1222  1.000  1.19   0 PD1  1.526
                                                  0 5    1.708 168.9
                                                  0 7    1.635 119.8  68.4

 18   140.  0.1934 -0.1419 -0.4121  1.000  1.39   0 3    1.894
                                                  0 10   1.678 135.1

 19   139.  0.4154 -0.4285  0.0220  1.000  1.63   0 2    1.884


 ATOM CODE   X       Y       Z    HEIGHT  SYMMETRY TRANSFORMATION

 3     1 -0.0145  0.0263 -0.5538   1.63   0.0000-X    0.0000-Y   -1.0000-Z  
 6     2 -0.1418 -0.0075 -0.4824   2.56   0.0000-X    0.0000-Y   -1.0000-Z  
 17    3 -0.0296 -0.0023  0.1222   1.39   0.0000-X    0.0000-Y    0.0000-Z  

 MOLECULE  2     SCALE 1.000 INCHES = 2.540 CM PER ANGSTROM
  

 ATOM PEAK     X       Y       Z     SOF  HEIGHT  DISTANCES AND ANGLES

 4    205.  0.4053  0.2247  0.3159  1.000  0.00   0 9    1.839

 8    178.  0.2897  0.4340  0.4313  1.000  1.62   0 9    1.853
                                                  0 15   1.683 106.1

 9    175.  0.4332  0.3813  0.3398  1.000  0.50   0 4    1.839
                                                  0 8    1.853 110.5
                                                  0 16   1.703  95.9 126.9

 15   144.  0.4271  0.5004  0.5470  1.000  0.90   0 8    1.683
                                                  1 15   1.788  81.9

 16   143.  0.4156  0.4157  0.1974  1.000  0.90   0 9    1.703


 ATOM CODE   X       Y       Z    HEIGHT  SYMMETRY TRANSFORMATION

 15    1  0.5729  0.4996  0.4530   0.00   1.0000-X    1.0000-Y    1.0000-Z  



 MOLECULE  3


 ATOM PEAK     X       Y       Z     SOF  HEIGHT  DISTANCES AND ANGLES

 11   166.  0.0782  0.2264  0.7570  1.000



 MOLECULE  4


 ATOM PEAK     X       Y       Z     SOF  HEIGHT  DISTANCES AND ANGLES

 14   153.  0.3227  0.1720  0.1212  1.000


       0.0 MINUTES CPU TIME


 +++++++++++++++++++++++++++++++++++++++
 +  FINISHED AT 18: 0 ON  17-FEB-1997  +
 +++++++++++++++++++++++++++++++++++++++