#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/67/2206714.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2206714_Fobs loop_ _publ_author_name 'Ruth, Kai' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; cis-trans-Tetrachlorobis(dimethyl sulfide-\kS)tin ; _journal_coeditor_code HG6232 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1852 _journal_page_last m1853 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.068 _cell_angle_gamma 90.000 _cell_length_a 6.6711 _cell_length_b 12.2317 _cell_length_c 8.1051 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7167 _[local]_cod_data_source_file hg6232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa405 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.19 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 7801.06 7267.49 118.35 o 4 0 0 1343.98 1317.25 34.06 o 6 0 0 5636.34 5672.48 98.85 o 8 0 0 33.94 41.17 9.32 o 1 1 0 15261.67 15860.96 460.89 o 2 1 0 1400.10 1288.56 21.81 o 3 1 0 8981.57 8781.20 109.85 o 4 1 0 2338.87 2283.74 27.22 o 5 1 0 1847.33 1851.16 31.68 o 6 1 0 6.15 11.25 6.46 o 7 1 0 201.34 211.47 7.09 o 8 1 0 66.09 85.64 7.53 o 1 2 0 87.69 60.54 10.06 o 2 2 0 3254.21 2981.05 34.63 o 3 2 0 1296.94 1209.12 19.29 o 4 2 0 1627.64 1584.99 33.30 o 5 2 0 556.06 537.62 10.59 o 6 2 0 2179.21 2191.15 37.25 o 7 2 0 4.28 12.83 7.09 o 8 2 0 722.52 707.52 10.35 o 1 3 0 118.68 103.64 8.83 o 2 3 0 445.76 430.67 8.54 o 3 3 0 15030.23 15581.11 191.48 o 4 3 0 1900.49 1860.96 21.53 o 5 3 0 1040.63 1069.91 23.06 o 6 3 0 173.41 183.69 6.34 o 7 3 0 1049.36 1045.88 12.95 o 8 3 0 88.06 91.96 5.91 o 0 4 0 242.77 211.77 14.40 o 1 4 0 4935.26 4724.17 39.06 o 2 4 0 3181.26 3090.33 30.51 o 3 4 0 4.05 12.93 6.95 o 4 4 0 3376.22 3421.75 62.29 o 5 4 0 1271.98 1279.20 17.29 o 6 4 0 2284.57 2313.32 38.91 o 7 4 0 490.41 501.57 7.97 o 8 4 0 1610.25 1593.35 17.08 o 1 5 0 960.83 837.07 16.28 o 2 5 0 228.12 200.85 7.15 o 3 5 0 1376.42 1376.36 22.51 o 4 5 0 348.08 353.05 7.42 o 5 5 0 2697.39 2763.27 27.66 o 6 5 0 1.94 11.40 6.02 o 7 5 0 1182.83 1192.24 14.94 o 8 5 0 156.45 164.12 7.55 o 0 6 0 8340.08 8161.81 106.13 o 1 6 0 876.69 844.20 10.34 o 2 6 0 1886.45 1850.67 25.11 o 3 6 0 347.55 355.65 7.65 o 4 6 0 1888.84 1902.96 21.39 o 5 6 0 1741.46 1759.46 13.38 o 6 6 0 2073.07 2106.86 26.50 o 7 6 0 45.12 54.28 6.28 o 8 6 0 228.35 224.00 7.57 o 1 7 0 13334.93 13838.17 165.31 o 2 7 0 3080.47 2942.90 41.44 o 3 7 0 1042.66 1050.00 12.90 o 4 7 0 239.06 245.05 6.96 o 5 7 0 2901.84 2959.93 48.80 o 6 7 0 159.47 156.45 6.23 o 7 7 0 889.87 877.27 10.47 o 8 7 0 255.79 254.00 12.65 o 0 8 0 4674.63 4778.49 113.24 o 1 8 0 162.01 157.08 6.31 o 2 8 0 8012.67 8164.42 95.51 o 3 8 0 1.02 10.47 6.42 o 4 8 0 2815.65 2880.95 27.85 o 5 8 0 18.94 29.60 6.61 o 6 8 0 82.30 88.24 5.64 o 7 8 0 67.90 73.67 6.67 o 1 9 0 4622.72 4622.43 54.87 o 2 9 0 110.22 119.02 6.03 o 3 9 0 2292.35 2301.12 37.53 o 4 9 0 497.55 506.94 7.37 o 5 9 0 403.27 414.88 6.50 o 6 9 0 38.73 36.61 6.53 o 7 9 0 667.58 672.18 12.26 o 0 10 0 38.57 66.13 8.96 o 1 10 0 489.13 467.51 6.96 o 2 10 0 4617.73 4652.66 59.53 o 3 10 0 138.91 129.46 5.71 o 4 10 0 2742.51 2877.06 36.85 o 5 10 0 22.46 28.31 6.01 o 6 10 0 20.48 23.15 5.81 o 7 10 0 170.48 187.54 8.07 o 1 11 0 1873.97 1879.23 30.68 o 2 11 0 775.82 779.21 13.99 o 3 11 0 330.98 344.41 9.05 o 4 11 0 101.31 104.15 5.16 o 5 11 0 1875.77 1894.51 26.12 o 6 11 0 104.32 107.05 9.06 o 0 12 0 271.14 275.52 11.07 o 1 12 0 10.92 29.47 5.79 o 2 12 0 290.53 306.42 5.89 o 3 12 0 0.07 -1.82 5.52 o 4 12 0 1264.62 1272.67 16.63 o 5 12 0 0.26 6.94 5.43 o 6 12 0 854.04 822.71 13.25 o 1 13 0 992.24 997.43 18.14 o 2 13 0 1.96 12.71 4.23 o 3 13 0 1.86 12.40 5.39 o 4 13 0 60.88 60.51 5.34 o 5 13 0 1429.63 1436.75 21.17 o 0 14 0 836.92 826.34 25.26 o 1 14 0 895.01 887.88 13.82 o 2 14 0 1231.38 1233.72 14.29 o 3 14 0 71.30 82.67 5.09 o 4 14 0 997.00 955.80 20.69 o 5 14 0 17.54 25.25 7.64 o 1 15 0 1390.62 1396.11 24.51 o 2 15 0 22.73 28.54 5.42 o 3 15 0 1526.93 1505.65 24.22 o 4 15 0 148.05 149.14 6.16 o 0 16 0 701.57 658.02 15.02 o 1 16 0 43.44 50.73 4.76 o 2 16 0 1420.63 1403.12 20.12 o 3 16 0 38.68 45.64 5.82 o -9 0 1 762.16 710.98 18.02 o -7 0 1 645.62 643.14 18.67 o -5 0 1 1170.99 1168.21 18.76 o -3 0 1 1683.93 1524.41 15.06 o -1 0 1 9702.61 9186.02 112.01 o 1 0 1 17433.85 17965.64 265.26 o 3 0 1 9534.82 9364.84 117.13 o 5 0 1 8917.25 8971.04 199.39 o 7 0 1 869.83 893.47 33.27 o -9 1 1 0.82 11.17 6.75 o -8 1 1 15.72 14.34 6.37 o -7 1 1 317.21 316.03 6.48 o -6 1 1 2324.31 2348.75 22.83 o -5 1 1 36.76 37.92 6.44 o -4 1 1 4715.04 4637.25 80.68 o -3 1 1 1055.75 966.65 16.54 o -2 1 1 516.99 531.99 14.62 o -1 1 1 164.01 120.04 12.83 o 1 1 1 358.46 334.00 12.52 o 2 1 1 19624.84 21010.49 323.65 o 3 1 1 32.86 36.37 8.18 o 4 1 1 1181.53 1129.14 9.67 o 5 1 1 335.42 319.61 7.91 o 6 1 1 3298.28 3277.58 34.63 o 7 1 1 37.70 43.49 6.37 o 8 1 1 1082.38 1067.83 10.02 o -9 2 1 861.75 835.11 12.49 o -8 2 1 42.33 45.53 6.08 o -7 2 1 2107.94 2073.35 36.38 o -6 2 1 1286.13 1292.62 21.27 o -5 2 1 185.06 199.21 7.88 o -4 2 1 3341.65 3238.20 47.03 o -3 2 1 7457.85 7393.52 83.87 o -2 2 1 2857.93 2708.55 41.58 o -1 2 1 11833.72 11589.69 115.47 o 0 2 1 454.14 394.66 11.13 o 1 2 1 53.87 50.34 10.17 o 2 2 1 5544.71 5293.13 53.42 o 3 2 1 5863.95 5763.40 101.08 o 4 2 1 60.98 67.64 6.81 o 5 2 1 3113.93 3188.81 55.08 o 6 2 1 558.96 566.76 9.30 o 7 2 1 118.87 126.72 7.20 o 8 2 1 71.92 83.17 6.60 o -8 3 1 1209.06 1227.03 16.01 o -7 3 1 26.94 32.12 6.64 o -6 3 1 2286.41 2314.34 34.79 o -5 3 1 18.84 21.48 7.03 o -4 3 1 5116.88 5041.97 58.47 o -3 3 1 4.15 15.17 6.72 o -2 3 1 14942.41 15105.83 117.72 o -1 3 1 5208.47 4972.65 50.20 o 0 3 1 4958.64 4587.47 25.21 o 1 3 1 1607.04 1456.27 19.76 o 2 3 1 4476.78 4278.31 44.72 o 3 3 1 231.50 207.13 8.20 o 4 3 1 1726.52 1728.40 29.80 o 5 3 1 66.38 80.05 7.11 o 6 3 1 294.21 308.69 7.41 o 7 3 1 1.93 9.74 6.07 o 8 3 1 1623.99 1574.80 10.40 o -8 4 1 38.04 30.89 5.84 o -7 4 1 2585.23 2635.57 26.76 o -6 4 1 41.85 51.73 6.11 o -5 4 1 1759.66 1737.47 31.99 o -4 4 1 31.66 37.36 7.03 o -3 4 1 13460.61 13738.10 174.12 o -2 4 1 0.40 -0.10 7.29 o -1 4 1 16518.87 17195.16 187.04 o 0 4 1 539.60 483.98 8.44 o 1 4 1 315.99 264.91 8.13 o 2 4 1 2.78 11.47 7.27 o 3 4 1 2398.56 2312.65 20.58 o 4 4 1 335.05 308.61 7.87 o 5 4 1 1194.45 1241.16 18.17 o 6 4 1 245.59 249.96 6.69 o 7 4 1 368.85 374.68 6.79 o 8 4 1 0.16 13.25 6.96 o -8 5 1 538.47 561.60 11.61 o -7 5 1 872.93 874.86 12.22 o -6 5 1 2439.45 2439.29 25.76 o -5 5 1 14.40 31.42 7.21 o -4 5 1 5406.32 5423.97 76.47 o -3 5 1 6173.34 6193.93 65.28 o -2 5 1 4315.68 4192.65 48.61 o -1 5 1 1479.14 1396.52 13.56 o 0 5 1 5182.66 4924.01 37.12 o 1 5 1 549.86 538.86 7.62 o 2 5 1 1440.93 1346.01 14.20 o 3 5 1 2349.40 2351.88 23.21 o 4 5 1 394.44 400.71 6.90 o 5 5 1 1366.92 1369.99 24.66 o 6 5 1 1051.66 1058.64 14.29 o 7 5 1 0.64 15.35 5.67 o 8 5 1 559.16 518.47 10.40 o -8 6 1 62.63 76.22 8.33 o -7 6 1 315.14 314.70 6.96 o -6 6 1 18.11 25.39 5.66 o -5 6 1 5095.27 5277.65 70.98 o -4 6 1 41.81 55.21 6.33 o -3 6 1 1286.66 1286.83 9.21 o -2 6 1 432.09 390.57 7.29 o -1 6 1 2200.67 2069.80 25.26 o 0 6 1 2753.12 2652.16 27.55 o 1 6 1 10461.62 10561.98 92.84 o 2 6 1 39.63 51.15 7.48 o 3 6 1 751.14 758.18 12.21 o 4 6 1 180.04 186.01 6.68 o 5 6 1 1513.48 1494.25 23.01 o 6 6 1 67.00 76.48 5.90 o 7 6 1 1544.52 1548.59 24.64 o 8 6 1 168.59 184.88 7.49 o -8 7 1 421.28 405.08 8.65 o -7 7 1 92.79 92.98 6.95 o -6 7 1 930.62 927.28 19.88 o -5 7 1 0.06 7.58 5.85 o -4 7 1 1535.48 1631.13 27.28 o -3 7 1 385.89 394.33 6.94 o -2 7 1 1806.38 1790.67 13.55 o -1 7 1 511.89 502.74 7.04 o 0 7 1 6917.71 6926.72 66.41 o 1 7 1 0.15 8.43 6.40 o 2 7 1 5206.71 5288.01 67.29 o 3 7 1 226.85 222.82 7.00 o 4 7 1 3982.09 4176.36 50.23 o 5 7 1 16.30 27.26 5.86 o 6 7 1 2343.06 2389.32 24.05 o 7 7 1 408.22 403.55 7.10 o -8 8 1 0.43 30.25 7.06 o -7 8 1 368.90 363.09 8.75 o -6 8 1 808.09 818.34 21.80 o -5 8 1 1208.84 1318.74 20.76 o -4 8 1 840.73 862.52 16.44 o -3 8 1 617.17 611.38 9.22 o -2 8 1 62.60 61.18 5.72 o -1 8 1 1393.97 1401.40 18.19 o 0 8 1 2207.25 2199.21 35.70 o 1 8 1 7574.25 7794.87 81.19 o 2 8 1 1134.87 1104.85 14.25 o 3 8 1 5204.88 5214.75 84.97 o 4 8 1 37.06 44.25 5.28 o 5 8 1 1558.62 1583.49 16.25 o 6 8 1 142.38 141.73 6.75 o 7 8 1 1210.84 1206.57 14.02 o -7 9 1 26.74 27.37 7.31 o -6 9 1 103.16 121.72 6.91 o -5 9 1 0.09 0.64 6.07 o -4 9 1 22.10 20.86 6.52 o -3 9 1 127.09 143.37 6.70 o -2 9 1 6317.43 6300.90 49.85 o -1 9 1 201.75 202.78 6.01 o 0 9 1 565.54 578.25 8.54 o 1 9 1 232.63 229.19 6.02 o 2 9 1 1836.06 1834.93 25.61 o 3 9 1 3.63 13.06 6.29 o 4 9 1 6577.57 6871.81 89.65 o 5 9 1 1.58 7.99 5.60 o 6 9 1 216.21 224.60 7.80 o 7 9 1 14.41 18.19 6.71 o -7 10 1 628.01 631.55 7.68 o -6 10 1 8.57 16.21 5.82 o -5 10 1 1110.16 1144.57 22.56 o -4 10 1 5.49 21.43 5.71 o -3 10 1 1819.94 1809.85 23.46 o -2 10 1 738.51 728.50 8.65 o -1 10 1 1626.64 1661.65 20.18 o 0 10 1 987.04 974.12 17.02 o 1 10 1 2731.94 2756.71 34.07 o 2 10 1 0.75 13.03 5.54 o 3 10 1 2500.22 2570.78 30.19 o 4 10 1 132.53 134.29 5.94 o 5 10 1 316.39 302.88 6.84 o 6 10 1 5.50 15.76 5.47 o -7 11 1 1.12 13.33 11.97 o -6 11 1 729.57 753.03 10.38 o -5 11 1 9.97 6.03 5.13 o -4 11 1 1369.19 1455.97 19.50 o -3 11 1 53.00 67.91 5.87 o -2 11 1 4983.49 5036.03 82.55 o -1 11 1 1126.72 1142.56 19.74 o 0 11 1 1680.19 1698.13 30.12 o 1 11 1 24.51 34.65 5.47 o 2 11 1 315.41 314.71 5.79 o 3 11 1 7.52 15.85 5.85 o 4 11 1 1441.56 1430.88 17.62 o 5 11 1 98.93 101.75 5.74 o 6 11 1 556.18 541.67 7.93 o -6 12 1 16.46 22.25 6.41 o -5 12 1 3945.82 4041.94 71.93 o -4 12 1 351.13 357.22 6.96 o -3 12 1 1079.00 1105.93 16.63 o -2 12 1 13.37 15.42 4.88 o -1 12 1 773.99 789.39 11.90 o 0 12 1 217.78 221.86 5.86 o 1 12 1 3348.27 3438.41 54.72 o 2 12 1 182.44 184.37 5.36 o 3 12 1 6.77 15.28 5.03 o 4 12 1 2.84 8.28 5.38 o 5 12 1 89.14 83.08 5.69 o 6 12 1 22.13 32.77 8.04 o -5 13 1 11.41 10.51 7.63 o -4 13 1 1527.58 1507.60 24.61 o -3 13 1 45.07 59.52 5.06 o -2 13 1 1217.83 1232.91 18.93 o -1 13 1 717.67 723.42 18.39 o 0 13 1 1476.76 1488.27 23.15 o 1 13 1 4.14 17.11 4.64 o 2 13 1 174.27 173.74 4.60 o 3 13 1 174.97 168.82 5.30 o 4 13 1 241.93 255.15 10.49 o 5 13 1 94.32 92.54 6.11 o -5 14 1 1046.71 973.31 23.21 o -4 14 1 4.61 4.53 5.00 o -3 14 1 855.58 845.23 8.50 o -2 14 1 286.61 289.39 6.19 o -1 14 1 784.09 773.46 10.47 o 0 14 1 133.22 140.94 7.15 o 1 14 1 1575.03 1551.47 24.83 o 2 14 1 6.54 14.89 5.06 o 3 14 1 874.00 872.10 18.42 o 4 14 1 49.20 52.12 6.01 o -4 15 1 210.12 215.81 10.82 o -3 15 1 42.42 39.10 5.15 o -2 15 1 1428.02 1447.92 22.78 o -1 15 1 943.58 924.29 16.96 o 0 15 1 476.19 469.86 11.94 o 1 15 1 100.87 117.28 5.52 o 2 15 1 1149.56 1093.27 16.51 o 3 15 1 130.02 134.48 6.50 o -3 16 1 422.38 419.24 7.61 o -2 16 1 6.65 3.66 5.25 o -1 16 1 629.45 596.00 10.06 o 0 16 1 80.12 85.78 5.63 o 1 16 1 344.61 347.28 8.05 o 2 16 1 202.20 190.65 6.35 o -8 0 2 424.90 404.56 8.81 o -6 0 2 321.60 354.54 22.38 o -4 0 2 11661.52 11844.46 307.15 o -2 0 2 4.80 13.29 14.29 o 0 0 2 46.99 64.77 15.31 o 2 0 2 12714.75 13077.38 88.70 o 4 0 2 1299.23 1331.03 19.83 o 6 0 2 1989.59 1922.46 46.47 o 8 0 2 2312.77 2211.01 42.33 o -9 1 2 635.18 637.63 7.93 o -8 1 2 84.48 94.44 6.50 o -7 1 2 2111.73 2144.24 27.97 o -6 1 2 1761.88 1784.65 22.92 o -5 1 2 2537.29 2578.98 46.19 o -4 1 2 616.86 603.40 7.81 o -3 1 2 920.45 867.23 15.67 o -2 1 2 210.16 194.65 10.82 o -1 1 2 6154.58 5584.09 78.55 o 0 1 2 1569.74 1402.28 18.11 o 1 1 2 3963.73 3359.23 181.12 o 2 1 2 1038.19 929.59 20.11 o 3 1 2 623.13 629.12 9.35 o 4 1 2 294.99 307.16 7.33 o 5 1 2 4531.06 4562.83 46.40 o 6 1 2 236.88 238.54 6.96 o 7 1 2 2161.09 2148.85 22.47 o 8 1 2 44.03 51.11 6.66 o -9 2 2 8.71 15.47 6.98 o -8 2 2 845.07 870.78 8.38 o -7 2 2 214.83 218.34 6.83 o -6 2 2 1334.72 1322.75 19.76 o -5 2 2 912.32 882.50 19.47 o -4 2 2 5243.69 5203.11 81.12 o -3 2 2 13.93 20.07 8.01 o -2 2 2 6520.62 6355.69 60.29 o -1 2 2 1.41 0.39 11.63 o 0 2 2 2030.79 1782.34 24.28 o 1 2 2 3925.69 3621.89 40.00 o 2 2 2 7726.56 7709.25 70.44 o 3 2 2 1765.49 1709.46 29.68 o 4 2 2 3653.35 3643.86 47.44 o 5 2 2 144.02 148.03 6.79 o 6 2 2 214.39 245.03 7.73 o 7 2 2 214.62 222.73 6.28 o 8 2 2 950.04 910.37 13.69 o -9 3 2 67.52 73.91 6.95 o -8 3 2 98.46 106.93 6.43 o -7 3 2 3671.50 3712.70 33.27 o -6 3 2 689.78 699.54 7.23 o -5 3 2 944.58 943.57 15.80 o -4 3 2 408.32 405.95 7.57 o -3 3 2 3195.16 3126.09 27.62 o -2 3 2 1745.58 1663.43 23.84 o -1 3 2 29995.93 33288.19 479.56 o 0 3 2 134.26 129.53 9.57 o 1 3 2 4099.39 3875.82 22.98 o 2 3 2 425.91 420.66 7.85 o 3 3 2 3318.09 3135.30 39.58 o 4 3 2 1499.64 1484.97 11.54 o 5 3 2 3306.56 3328.02 32.60 o 6 3 2 6.82 5.24 5.55 o 7 3 2 65.82 65.91 6.08 o 8 3 2 8.08 10.35 6.40 o -8 4 2 571.83 578.00 8.91 o -7 4 2 21.81 27.76 6.31 o -6 4 2 1525.03 1572.12 24.29 o -5 4 2 1036.73 1041.26 10.87 o -4 4 2 3507.12 3504.65 45.84 o -3 4 2 3094.88 3015.78 35.93 o -2 4 2 14421.06 14710.64 183.65 o -1 4 2 89.14 90.20 7.91 o 0 4 2 10978.14 10970.35 40.90 o 1 4 2 1539.86 1469.32 10.17 o 2 4 2 6635.19 6606.90 56.38 o 3 4 2 1524.61 1474.18 21.87 o 4 4 2 3415.60 3305.83 65.00 o 5 4 2 16.38 27.50 5.91 o 6 4 2 80.61 86.85 6.07 o 7 4 2 172.81 166.87 6.22 o 8 4 2 354.80 331.27 11.59 o -8 5 2 2.34 7.27 6.18 o -7 5 2 644.97 657.58 7.65 o -6 5 2 167.37 181.81 6.59 o -5 5 2 2948.70 3040.23 24.66 o -4 5 2 0.93 9.15 6.56 o -3 5 2 5762.81 5838.19 55.17 o -2 5 2 79.32 74.73 6.97 o 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