H12 N3 O6 P3 S3
Meisel M, Wolf G, Averbuch-Pouchot M
Acta Crystallographica C47 (1991) 1368-1370
Structure of ammonium trithio-cyclo-triphosphate
_cod_database_code 1008497
_database_code_amcsd 0016390
CELL PARAMETERS: 12.4500 12.7550 8.1540 90.000 90.000 90.000
SPACE GROUP: Pnma
X-RAY WAVELENGTH: 1.541838
Cell Volume: 1294.853
Density (g/cm3): 1.740
MAX. ABS. INTENSITY / VOLUME**2: 4.391335217
RIR: 0.822
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
12.89 40.70 6.8701 0 1 1 4
12.98 90.69 6.8212 1 0 1 4
13.89 24.07 6.3775 0 2 0 2
14.23 30.00 6.2250 2 0 0 2
14.73 6.34 6.0151 1 1 1 8
15.84 44.35 5.5943 2 1 0 4
17.93 99.82 4.9479 2 0 1 4
19.05 95.65 4.6586 1 2 1 8
19.24 1.43 4.6130 2 1 1 8
19.93 8.61 4.4547 2 2 0 4
22.95 30.50 3.8745 1 0 2 4
23.60 19.37 3.7700 0 3 1 4
24.67 25.99 3.6082 1 3 1 8
25.07 5.24 3.5522 3 1 1 8
25.37 100.00 3.5109 2 3 0 4
25.94 42.55 3.4351 0 2 2 4
26.93 6.32 3.3113 1 2 2 8
27.06 67.91 3.2949 2 1 2 8
27.66 29.81 3.2247 2 3 1 8
27.98 1.54 3.1888 0 4 0 2
30.75 22.73 2.9079 4 0 1 4
30.96 8.63 2.8887 1 4 1 8
31.23 5.61 2.8638 1 3 2 8
31.52 9.50 2.8381 2 4 0 4
31.55 14.40 2.8356 3 1 2 8
31.56 27.63 2.8351 4 1 1 8
32.08 4.92 2.7905 3 3 1 8
33.69 1.36 2.6604 2 3 2 8
33.72 1.09 2.6583 0 1 3 4
33.75 7.17 2.6555 1 0 3 4
33.88 24.05 2.6462 3 2 2 8
33.88 19.44 2.6458 4 2 1 8
34.50 4.94 2.5997 1 1 3 8
36.06 1.70 2.4909 2 0 3 4
36.31 9.50 2.4740 4 0 2 4
36.49 14.30 2.4621 1 4 2 8
36.66 6.41 2.4514 1 2 3 8
36.76 1.34 2.4447 2 1 3 8
36.92 2.50 2.4346 0 5 1 4
37.47 2.25 2.4005 3 3 2 8
37.47 1.56 2.4002 4 3 1 8
37.65 16.11 2.3894 1 5 1 8
37.78 11.73 2.3814 5 0 1 4
38.12 1.84 2.3605 2 5 0 4
38.66 2.50 2.3293 2 4 2 8
39.34 9.03 2.2900 0 3 3 4
39.64 2.11 2.2737 3 0 3 4
40.03 3.36 2.2523 1 3 3 8
40.43 4.70 2.2310 5 2 1 8
42.04 2.09 2.1492 2 3 3 8
42.05 3.15 2.1488 3 4 2 8
42.05 1.71 2.1486 4 4 1 8
42.42 28.32 2.1307 1 5 2 8
42.53 4.08 2.1258 0 6 0 2
42.54 1.75 2.1250 5 0 2 4
43.08 4.79 2.0999 3 5 1 8
44.22 1.09 2.0481 6 1 0 4
44.34 15.30 2.0428 2 5 2 8
44.39 6.68 2.0406 1 4 3 8
44.96 4.07 2.0160 5 2 2 8
45.65 2.50 1.9871 1 1 4 8
45.67 5.17 1.9864 6 1 1 8
46.00 5.70 1.9732 6 2 0 4
46.25 1.61 1.9630 2 4 3 8
46.46 4.41 1.9547 4 4 2 8
46.49 1.00 1.9532 2 6 1 8
46.59 2.08 1.9493 4 2 3 8
46.79 4.50 1.9417 0 2 4 4
47.40 1.22 1.9178 6 2 1 8
47.47 1.78 1.9153 2 1 4 8
47.66 4.67 1.9081 5 4 1 8
47.85 1.58 1.9008 5 3 2 8
48.84 3.12 1.8648 6 3 0 4
48.97 1.33 1.8601 0 5 3 4
49.22 5.04 1.8513 3 4 3 8
49.55 1.60 1.8396 1 5 3 8
49.65 4.14 1.8360 5 0 3 4
50.17 3.73 1.8184 1 3 4 8
50.19 1.66 1.8178 6 3 1 8
50.20 5.59 1.8173 5 1 3 8
51.82 6.07 1.7644 5 2 3 8
52.31 1.33 1.7488 2 7 0 4
52.67 1.50 1.7377 7 0 1 4
53.20 5.17 1.7218 7 1 1 8
53.34 2.57 1.7175 0 4 4 4
53.60 4.81 1.7099 2 7 1 8
53.89 1.20 1.7014 1 4 4 8
53.90 1.79 1.7009 6 4 1 8
54.02 8.36 1.6974 3 5 3 8
54.43 1.49 1.6856 5 3 3 8
54.61 1.50 1.6807 3 3 4 8
55.73 2.86 1.6493 6 0 3 4
56.35 1.48 1.6327 5 5 2 8
56.92 1.30 1.6176 0 1 5 4
57.27 1.69 1.6085 7 3 1 8
57.33 1.01 1.6072 2 7 2 8
57.74 1.44 1.5968 6 2 3 8
57.83 3.74 1.5944 0 8 0 2
57.96 1.77 1.5911 5 4 3 8
58.13 7.77 1.5870 3 4 4 8
58.17 2.12 1.5859 5 6 1 8
58.30 2.29 1.5827 4 3 4 8
58.44 3.97 1.5792 6 5 1 8
58.51 2.02 1.5776 2 0 5 4
58.52 6.12 1.5773 5 0 4 4
58.71 1.76 1.5725 4 7 0 4
58.92 1.57 1.5674 1 2 5 8
59.53 2.60 1.5529 3 6 3 8
59.54 3.69 1.5525 1 8 1 8
60.45 1.69 1.5314 2 2 5 8
60.86 1.03 1.5221 7 3 2 8
61.06 2.82 1.5175 2 8 1 8
61.32 1.77 1.5119 8 2 0 4
61.53 1.06 1.5072 3 1 5 8
61.68 1.96 1.5038 4 4 4 8
61.74 2.22 1.5024 1 7 3 8
61.98 4.84 1.4972 6 5 2 8
62.40 2.03 1.4883 7 0 3 4
62.55 1.08 1.4849 0 8 2 4
63.05 2.29 1.4744 1 8 2 8
63.20 1.43 1.4713 0 6 4 4
64.03 2.04 1.4542 6 0 4 4
64.16 2.22 1.4515 7 4 2 8
64.27 1.88 1.4493 7 2 3 8
64.93 2.13 1.4362 7 5 1 8
65.66 2.80 1.4219 3 7 3 8
65.89 3.66 1.4176 8 2 2 8
66.08 1.01 1.4140 2 4 5 8
66.57 3.83 1.4047 7 3 3 8
66.90 1.97 1.3986 8 4 0 4
66.93 1.35 1.3981 3 8 2 8
67.03 2.38 1.3963 0 9 1 4
67.74 1.10 1.3832 5 7 2 8
68.46 1.19 1.3705 3 4 5 8
68.53 1.29 1.3692 6 7 0 4
68.62 4.82 1.3677 4 3 5 8
68.73 1.15 1.3657 1 5 5 8
69.62 4.09 1.3505 1 7 4 8
70.14 1.09 1.3417 2 5 5 8
70.15 4.08 1.3416 5 5 4 8
70.23 1.02 1.3402 7 0 4 4
72.02 2.00 1.3113 8 5 1 8
72.10 1.20 1.3100 9 0 2 4
72.18 2.49 1.3087 2 9 2 8
72.54 1.10 1.3031 9 1 2 8
72.54 1.23 1.3031 6 6 3 8
72.75 2.57 1.2999 2 2 6 8
73.41 1.41 1.2898 4 9 0 4
73.70 3.51 1.2855 7 5 3 8
74.19 1.19 1.2782 7 3 4 8
74.37 2.84 1.2755 0 10 0 2
74.48 2.91 1.2740 4 9 1 8
74.93 2.00 1.2674 2 3 6 8
75.21 1.33 1.2633 6 5 4 8
75.62 2.34 1.2575 7 7 1 8
75.66 3.45 1.2570 4 5 5 8
75.87 1.27 1.2540 9 4 1 8
76.02 1.24 1.2519 9 3 2 8
76.19 1.23 1.2495 2 10 0 4
76.48 1.52 1.2455 4 0 6 4
76.62 1.07 1.2436 8 4 3 8
76.91 1.81 1.2396 4 1 6 8
77.24 1.35 1.2351 2 10 1 8
77.41 2.41 1.2328 9 0 3 4
77.95 1.11 1.2257 2 4 6 8
78.77 1.23 1.2149 7 7 2 8
79.64 2.32 1.2038 5 8 3 8
80.79 1.51 1.1896 6 4 5 8
82.34 1.06 1.1711 8 7 1 8
82.76 1.27 1.1662 3 7 5 8
84.35 1.34 1.1482 10 4 1 8
84.64 1.01 1.1450 2 0 7 4
84.75 1.26 1.1438 2 9 4 8
86.81 2.29 1.1219 5 9 3 8
87.07 1.29 1.1192 4 5 6 8
87.11 1.78 1.1189 10 5 0 4
89.17 1.19 1.0983 7 9 1 8
89.97 1.79 1.0906 11 0 2 4
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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.