Retgersite
McIntyre G J, Ptasiewicz-Bak H, Olovsson I
Acta Crystallographica B46 (1990) 27-39
Bonding deformation and superposition effects in the
electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O
Sample: neutron refinement
Note: anisoU's from ICSD
_database_code_amcsd 0009837
CELL PARAMETERS: 6.7803 6.7803 18.2880 90.000 90.000 90.000
SPACE GROUP: P4_32_12
X-RAY WAVELENGTH: 1.541838
Cell Volume: 840.745
Density (g/cm3): 2.076
MAX. ABS. INTENSITY / VOLUME**2: 22.04741313
RIR: 3.458
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
13.93 8.48 6.3574 1 0 1 8
19.14 7.33 4.6377 1 1 1 8
19.41 32.84 4.5720 0 0 4 2
20.92 100.00 4.2461 1 1 2 8
23.61 4.80 3.7685 1 1 3 8
26.29 9.19 3.3902 2 0 0 4
26.74 4.90 3.3334 2 0 1 8
28.07 1.90 3.1787 2 0 2 8
29.46 1.22 3.0322 2 1 0 8
30.16 15.44 2.9628 2 0 3 8
30.75 2.41 2.9080 1 1 5 8
31.07 2.09 2.8781 2 1 2 8
32.20 1.66 2.7800 1 0 6 8
32.89 16.47 2.7232 2 0 4 8
34.88 12.77 2.5722 1 1 6 8
35.53 5.19 2.5270 2 1 4 8
38.57 11.39 2.3344 2 1 5 8
39.27 1.22 2.2941 1 1 7 8
40.20 1.31 2.2430 3 0 1 8
42.45 7.23 2.1295 3 1 1 8
42.58 3.75 2.1231 2 2 4 8
42.67 3.90 2.1191 3 0 3 8
43.35 5.08 2.0875 3 1 2 8
44.73 1.27 2.0261 3 0 4 8
44.81 3.67 2.0227 3 1 3 8
45.85 3.84 1.9792 2 1 7 8
46.80 1.21 1.9412 3 1 4 8
48.00 5.87 1.8954 2 0 8 8
48.40 2.02 1.8805 3 2 0 8
49.26 4.96 1.8497 3 1 5 8
49.96 2.97 1.8254 2 1 8 8
52.16 6.45 1.7537 3 1 6 8
53.64 4.73 1.7087 1 1 10 8
54.36 3.18 1.6878 4 0 1 8
55.44 1.50 1.6574 3 1 7 8
55.55 4.01 1.6544 2 2 8 8
56.16 1.52 1.6379 4 1 1 8
56.34 2.75 1.6331 4 0 3 8
57.92 1.08 1.5921 3 3 1 8
60.17 2.03 1.5379 4 0 5 8
60.78 1.09 1.5240 0 0 12 2
61.36 1.87 1.5109 4 2 1 8
62.05 1.10 1.4957 4 2 2 8
63.03 1.37 1.4749 3 1 9 8
65.66 1.21 1.4220 4 0 7 8
66.79 1.80 1.4006 4 2 5 8
67.29 1.27 1.3914 3 1 10 8
67.37 1.33 1.3900 2 0 12 8
67.91 1.06 1.3802 3 2 9 8
71.08 1.07 1.3262 5 1 1 8
72.02 1.18 1.3113 4 2 7 8
72.80 1.75 1.2992 5 1 3 8
75.42 1.76 1.2603 1 1 14 8
76.18 1.37 1.2497 5 1 5 8
80.89 1.26 1.1884 4 4 2 8
81.16 1.94 1.1851 5 1 7 8
87.71 1.41 1.1127 5 1 9 8
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.