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 .81754 -.05488
PD1 1 10.00000 10.00000 10.50000 10.50000 .04174
PD2 1 10.00000 10.00000 10.00000 10.50000 .04204
CR1 2 .37828 .24005 .81567 11.00000 .07628
CR2 2 .70634 .24825 .71922 11.00000 .10717
N1 4 .28693 .01097 .04816 11.00000 21.00000
O1 3 .67340 .16343 .62239 11.00000 21.00000
O2 3 .33998 .09602 -.19053 11.00000 21.00000
BOND 1
FMAP 2
PLAN 10
GRID -4 -1 -2 4 1 2
LIST 1 1
HKLF 3
1528 REFLEXIONS READ, OF WHICH 6 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 .0455
.0000 .0000 .0000 .0000 .0009
0PD2 .0000 .0000 .0000 .5000 .0454
.0000 .0000 .0000 .0000 .0009
0CR1 .3770 .2551 .8188 1.0000 .0980
.0011 .0008 .0007 .0000 .0025
0CR2 .7064 .2592 .7228 1.0000 .1050
.0012 .0008 .0008 .0000 .0027
0N1 .2878 .0139 .0481 1.0000 -.0552
.0007 .0005 .0004 .0000 .0006
0O1 .6733 .1638 .6222 1.0000 -.0552
.0006 .0004 .0004 .0000 .0006
0O2 .3409 .0999 -.1907 1.0000 -.0552
.0006 .0004 .0004 .0000 .0006
RESIDUALS BEFORE CYCLE 5 FOR [Pd(NH3)4]Cr2O7 P21/c
R = .1090 RW = .1090 RG = .1538 RM = .1538
RESIDUALS BEFORE CYCLE 5 FOR [Pd(NH3)4]Cr2O7 P21/c
UNIT WEIGHTS
[Pd(NH3)4]Cr2O7 P21/c
PD1 X/A = .0000 Y/B = .0000 Z/C = .5000
PD1 X/A = .0000 Y/B = .5000 Z/C = .0000
PD2 X/A = .0000 Y/B = .0000 Z/C = .0000
N1 ---PD2 2.161 ( .005 ) 1, .0000, .0000, .0000
PD2 X/A = .0000 Y/B = .5000 Z/C = .5000
CR1 X/A = .3770 Y/B = .2551 Z/C = .8188
O2 ---CR1 1.817 ( .010 ) 1, .0000, .0000, -1.0000
CR1 X/A = .6230 Y/B = .7449 Z/C = .1812
CR1 X/A = .6230 Y/B = .7551 Z/C = .6812
CR1 X/A = .3770 Y/B = .2449 Z/C = .3188
CR2 X/A = .7064 Y/B = .2592 Z/C = .7228
O1 ---CR2 1.594 ( .010 ) 1, .0000, .0000, .0000
CR2 X/A = .2936 Y/B = .7408 Z/C = .2772
CR2 X/A = .2936 Y/B = .7592 Z/C = .7772
CR2 X/A = .7064 Y/B = .2408 Z/C = .2228
N1 X/A = .2878 Y/B = .0139 Z/C = .0481
PD2 ---N1 2.161 ( .005 ) 1, .0000, .0000, .0000
N1 X/A = .7122 Y/B = .9861 Z/C = .9519
PD2 ...N1 2.161 -1, .0000, .0000, .0000
N1 X/A = .7122 Y/B = .5139 Z/C = .4519
N1 X/A = .2878 Y/B = .4861 Z/C = .5481
O1 X/A = .6733 Y/B = .1638 Z/C = .6222
CR2 ---O1 1.594 ( .010 ) 1, .0000, .0000, .0000
O1 X/A = .3267 Y/B = .8362 Z/C = .3778
O1 X/A = .3267 Y/B = .6638 Z/C = .8778
O1 X/A = .6733 Y/B = .3362 Z/C = .1222
O2 X/A = .3409 Y/B = .0999 Z/C = .8093
CR1 ---O2 1.817 ( .010 ) 1, .0000, .0000, 1.0000
O2 X/A = .6591 Y/B = .9001 Z/C = .1907
O2 X/A = .6591 Y/B = .5999 Z/C = .6907
O2 X/A = .3409 Y/B = .4001 Z/C = .3093
1 DIFFERENCE MAP 1 FOR [Pd(NH3)4]Cr2O7 P21/c
MAXIMUM = 132.72, MINIMUM = -79.80
MULTIPLIED BY 52.1992 (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 0 .00
3 CR1 .3770 .2551 .8188 1.0000 1 .00
4 CR2 .7064 .2592 .7228 1.0000 0 .00
5 N1 .2878 .0139 .0481 1.0000 0 .00
6 O1 .6733 .1638 .6222 1.0000 0 .00
7 O2 .3409 .0999 .8093 1.0000 1 .00
8 Q 1 133. -.0035 .0052 .3308 1.0000 0 .00
10 Q 3 129. .6244 .2477 .8202 1.0000 0 .00
12 Q 5 126. .0156 .0130 .1751 1.0000 0 .00
14 Q 7 107. .2663 .0010 .5500 1.0000 0 .00
16 Q 9 102. .3315 .2370 .4402 1.0000 0 .00
17 Q 10 96. .6558 .2326 .5519 1.0000 0 .00
18 Q 11 90. .3175 .2418 .1872 1.0000 0 .00
19 Q 12 82. .9192 .2334 .7679 1.0000 0 .00
20 Q 13 75. .9692 .1901 .7390 1.0000 0 .00
21 Q 14 75. .4298 .1460 .8561 1.0000 1 .00
BONDS (INCLUDING SYMMETRY RELATED ATOMS)
6- 17 1.13 19- 20 .77 3- 21 1.36 7- 21 .93