#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224027.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_2224027_Fobs loop_ _publ_author_name 'Dang, Yan-Qiu' _publ_section_title ; Bis(benzyl phenyl sulfoxide-\kO)dichloridodiphenyltin(IV) ; _journal_coeditor_code TK2538 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1306 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.633 _cell_angle_gamma 90.000 _cell_length_a 22.7485 _cell_length_b 11.5478 _cell_length_c 16.9840 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file tk2538Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 598.83 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 13484.21 15364.53 352.18 o 4 0 0 17867.37 18903.92 438.16 o 6 0 0 4000.55 4657.74 130.05 o 8 0 0 1408.79 1081.69 76.07 o 10 0 0 22146.76 21481.88 784.11 o 12 0 0 29665.45 30813.59 1109.37 o 14 0 0 3514.70 3069.49 181.35 o 16 0 0 563.31 481.32 66.32 o 18 0 0 2733.83 2676.37 218.47 o 20 0 0 2488.03 2390.97 239.16 o 22 0 0 238.01 269.89 105.89 o 1 1 0 26483.27 28049.07 488.82 o 3 1 0 114250.17 100067.39 2623.63 o 5 1 0 1877.55 1973.56 67.67 o 7 1 0 79.42 48.17 14.24 o 9 1 0 7887.02 7879.58 178.93 o 11 1 0 11194.27 11080.22 246.90 o 13 1 0 3902.72 4031.48 106.19 o 15 1 0 1156.28 1205.41 69.67 o 17 1 0 239.95 303.63 65.81 o 19 1 0 1037.22 1169.50 161.11 o 21 1 0 1145.58 1089.22 153.81 o 0 2 0 10105.89 10244.83 362.39 o 2 2 0 358.08 330.44 14.32 o 4 2 0 3919.72 3923.99 97.02 o 6 2 0 8097.58 8108.23 251.44 o 8 2 0 5089.01 5385.45 138.50 o 10 2 0 1618.10 1409.11 106.06 o 12 2 0 309.57 332.64 34.42 o 14 2 0 901.28 876.09 53.91 o 16 2 0 283.45 282.50 46.53 o 18 2 0 144.03 170.70 77.89 o 20 2 0 32.23 80.74 55.86 o 22 2 0 266.71 354.78 176.78 o 1 3 0 3126.25 3439.98 74.16 o 3 3 0 44252.92 44221.51 772.25 o 5 3 0 36028.10 34615.73 952.32 o 7 3 0 16052.48 15598.21 367.62 o 9 3 0 9269.15 9785.43 231.98 o 11 3 0 102.15 117.98 26.07 o 13 3 0 8.31 8.72 19.75 o 15 3 0 3128.58 3241.62 119.59 o 17 3 0 3693.64 3745.95 173.57 o 19 3 0 343.98 371.82 115.62 o 21 3 0 614.77 569.84 99.15 o 0 4 0 3999.08 4059.05 134.64 o 2 4 0 10053.88 10667.50 186.45 o 4 4 0 62967.51 64705.75 1005.03 o 6 4 0 38469.79 40112.19 713.20 o 8 4 0 20057.02 20097.39 378.42 o 10 4 0 3462.20 3443.01 111.23 o 12 4 0 135.65 116.05 28.51 o 14 4 0 4080.27 4299.31 180.82 o 16 4 0 5058.66 4983.96 211.20 o 18 4 0 1257.55 1333.00 97.95 o 20 4 0 606.10 436.33 138.44 o 1 5 0 18869.70 20658.90 372.47 o 3 5 0 2405.37 2329.21 55.07 o 5 5 0 12193.42 11867.59 205.74 o 7 5 0 7514.30 7221.18 156.22 o 9 5 0 314.76 395.85 33.17 o 11 5 0 2245.15 2173.77 74.49 o 13 5 0 8775.44 8727.83 232.83 o 15 5 0 624.14 617.02 85.37 o 17 5 0 1185.63 1360.40 187.43 o 19 5 0 580.57 743.42 83.98 o 21 5 0 31.55 173.13 111.67 o 0 6 0 67.24 168.41 30.02 o 2 6 0 1057.39 1106.89 37.62 o 4 6 0 542.06 516.77 27.58 o 6 6 0 275.92 275.08 27.89 o 8 6 0 1059.66 1178.46 49.89 o 10 6 0 484.47 537.46 41.21 o 12 6 0 0.25 -10.09 30.18 o 14 6 0 736.05 753.03 92.12 o 16 6 0 223.78 265.25 65.15 o 18 6 0 31.95 -31.04 82.15 o 20 6 0 93.02 96.45 101.93 o 1 7 0 25541.12 25606.22 465.50 o 3 7 0 117.44 146.59 24.76 o 5 7 0 2439.58 2429.46 65.22 o 7 7 0 4489.67 4777.14 178.00 o 9 7 0 18.37 49.69 26.82 o 11 7 0 6788.75 6564.87 191.73 o 13 7 0 2872.83 2850.69 151.79 o 15 7 0 15.07 -20.27 41.50 o 17 7 0 136.73 235.49 65.93 o 19 7 0 1297.72 1380.43 200.36 o 0 8 0 9825.32 9908.63 288.98 o 2 8 0 9471.04 9236.80 194.32 o 4 8 0 5731.81 5773.28 120.96 o 6 8 0 505.36 634.69 75.73 o 8 8 0 10836.18 10392.50 479.34 o 10 8 0 6389.75 6579.10 193.11 o 12 8 0 675.21 729.57 91.43 o 14 8 0 1599.17 1521.97 129.24 o 16 8 0 1084.50 948.79 112.81 o 18 8 0 582.63 464.75 165.52 o 1 9 0 13.10 32.74 23.87 o 3 9 0 3117.59 3334.78 116.98 o 5 9 0 3947.43 3830.45 187.89 o 7 9 0 2194.68 2098.87 95.95 o 9 9 0 3432.84 3417.29 129.19 o 11 9 0 2946.72 3191.95 162.10 o 13 9 0 2.67 74.56 53.76 o 15 9 0 378.03 457.24 87.04 o 17 9 0 238.84 37.65 105.43 o 0 10 0 321.56 281.45 81.24 o 2 10 0 441.08 431.54 67.73 o 4 10 0 848.57 899.64 95.61 o 6 10 0 44.27 -0.90 51.57 o 8 10 0 547.23 590.90 66.25 o 10 10 0 2.63 -14.42 51.39 o 12 10 0 267.16 219.61 69.26 o 14 10 0 77.01 38.65 58.38 o 16 10 0 330.66 277.41 84.85 o 1 11 0 210.61 357.72 70.57 o 3 11 0 2335.13 2245.79 145.14 o 5 11 0 3539.98 3606.75 173.73 o 7 11 0 868.13 850.08 98.43 o 9 11 0 546.23 509.32 83.36 o 11 11 0 131.51 -8.82 55.68 o 13 11 0 171.07 143.21 77.02 o 0 12 0 1951.15 2030.71 213.29 o 2 12 0 1197.53 1077.78 111.99 o 4 12 0 1062.57 951.33 106.38 o 6 12 0 3394.53 3355.54 174.78 o 8 12 0 708.29 727.39 96.51 o 10 12 0 91.20 137.84 92.80 o 12 12 0 1861.94 1833.54 231.85 o 1 13 0 508.77 593.49 95.68 o 3 13 0 818.36 934.02 112.40 o 5 13 0 152.93 190.62 67.24 o 7 13 0 186.32 214.23 71.45 o 9 13 0 298.98 200.82 106.50 o 0 14 0 184.61 258.94 97.98 o 2 14 0 27.45 32.30 60.57 o 4 14 0 93.48 186.40 80.48 o -23 1 1 109.46 160.13 67.67 o -21 1 1 477.61 457.50 101.63 o -19 1 1 1905.26 1904.44 206.30 o -17 1 1 162.75 131.36 37.75 o -15 1 1 3742.33 3533.49 144.52 o -13 1 1 9928.28 9911.57 232.34 o -11 1 1 297.25 455.00 38.83 o -9 1 1 267.38 440.37 33.55 o -7 1 1 16583.61 16720.03 601.24 o -5 1 1 59193.59 56143.79 3724.28 o -3 1 1 15719.60 15292.66 426.58 o -1 1 1 76953.57 71455.32 1529.09 o 1 1 1 64709.18 63021.29 1084.54 o 3 1 1 9576.59 9826.34 247.38 o 5 1 1 21128.68 21441.20 437.96 o 7 1 1 1478.05 1121.16 44.84 o 9 1 1 9.63 13.10 12.09 o 11 1 1 13257.72 13669.06 262.51 o 13 1 1 6944.29 6530.19 149.97 o 15 1 1 535.81 622.51 62.58 o 17 1 1 2040.79 1982.46 129.09 o 19 1 1 1654.63 2005.50 155.13 o 21 1 1 14.79 25.88 58.50 o -22 2 1 1122.44 1291.35 135.16 o -20 2 1 1065.93 1084.73 176.78 o -18 2 1 1774.47 1734.97 129.59 o -16 2 1 6295.33 6081.77 152.26 o -14 2 1 1761.67 1790.99 99.65 o -12 2 1 3564.31 3398.58 104.59 o -10 2 1 13400.99 13311.16 807.08 o -8 2 1 15276.73 16153.36 420.34 o -6 2 1 20920.18 21166.05 615.54 o -4 2 1 68199.86 67138.60 1143.87 o -2 2 1 130939.05 122160.30 2288.10 o 0 2 1 5860.16 5851.50 98.14 o 2 2 1 7451.15 7925.45 149.95 o 4 2 1 19390.42 18716.36 485.16 o 6 2 1 11102.30 10685.43 235.99 o 8 2 1 35855.01 37516.63 763.25 o 10 2 1 5481.07 5152.49 140.03 o 12 2 1 825.13 910.16 49.93 o 14 2 1 5655.32 5973.77 171.34 o 16 2 1 4972.05 5477.50 329.83 o 18 2 1 1301.83 1402.85 206.14 o 20 2 1 1163.60 1306.17 136.39 o -21 3 1 427.46 308.84 107.71 o -19 3 1 708.50 794.10 77.42 o -17 3 1 2535.05 2460.92 109.49 o -15 3 1 1106.68 1055.16 59.80 o -13 3 1 455.40 433.25 45.09 o -11 3 1 3312.46 3435.57 127.52 o -9 3 1 7680.05 7448.84 184.86 o -7 3 1 8789.81 9447.80 282.17 o -5 3 1 48112.86 49099.74 765.98 o -3 3 1 37370.88 38120.25 594.98 o -1 3 1 6922.63 7725.94 131.29 o 1 3 1 5019.45 4864.59 87.10 o 3 3 1 18552.15 19037.62 344.97 o 5 3 1 19708.61 21006.87 383.99 o 7 3 1 6660.67 6608.02 162.73 o 9 3 1 11283.60 11233.92 261.14 o 11 3 1 865.21 954.51 56.68 o 13 3 1 53.87 78.61 32.51 o 15 3 1 2822.39 2775.86 111.75 o 17 3 1 1594.15 1885.88 209.64 o 19 3 1 239.16 231.99 73.79 o 21 3 1 801.46 952.96 183.93 o -22 4 1 199.82 216.95 114.41 o -20 4 1 118.94 173.47 49.47 o -18 4 1 207.76 244.69 50.14 o -16 4 1 22.20 -0.81 45.18 o -14 4 1 41.72 41.79 31.51 o -12 4 1 117.67 186.86 33.55 o -10 4 1 4486.80 4076.07 191.83 o -8 4 1 1712.77 1686.23 55.72 o -6 4 1 808.06 770.19 29.26 o -4 4 1 2400.23 2193.37 49.82 o -2 4 1 2995.47 2913.27 68.32 o 0 4 1 2.23 6.01 8.09 o 2 4 1 1056.10 1018.10 30.00 o 4 4 1 3182.27 3444.47 82.53 o 6 4 1 1267.22 1287.31 46.27 o 8 4 1 0.42 -3.82 13.22 o 10 4 1 585.46 606.02 74.57 o 12 4 1 1728.45 1748.33 103.36 o 14 4 1 0.40 -44.51 29.67 o 16 4 1 596.23 696.06 73.91 o 18 4 1 271.70 318.57 111.97 o 20 4 1 27.39 -10.91 57.77 o -21 5 1 602.92 907.34 174.96 o -19 5 1 252.02 412.61 62.29 o -17 5 1 242.83 178.30 93.11 o -15 5 1 285.65 366.83 56.17 o -13 5 1 2130.18 2071.85 106.34 o -11 5 1 9634.47 8546.48 342.84 o -9 5 1 10482.86 10885.45 223.98 o -7 5 1 4254.12 4414.89 105.45 o -5 5 1 730.21 755.48 40.77 o -3 5 1 26326.13 28608.52 458.20 o -1 5 1 405.76 362.94 23.55 o 1 5 1 10443.12 11102.08 190.56 o 3 5 1 28249.77 30581.30 546.82 o 5 5 1 4890.79 4754.52 110.91 o 7 5 1 4123.71 4118.89 103.83 o 9 5 1 3531.95 3224.19 91.51 o 11 5 1 343.56 399.12 37.75 o 13 5 1 1753.76 1775.92 118.08 o 15 5 1 1564.29 1750.29 129.83 o 17 5 1 633.84 795.37 157.00 o 19 5 1 417.07 750.94 168.26 o -20 6 1 1013.06 1095.55 100.35 o -18 6 1 743.15 843.01 106.44 o -16 6 1 586.32 604.83 87.36 o -14 6 1 5634.74 5620.09 175.95 o -12 6 1 9680.76 9450.38 247.46 o -10 6 1 2615.99 2527.38 78.40 o -8 6 1 8679.41 8393.57 245.13 o -6 6 1 10318.44 10676.59 191.56 o -4 6 1 654.79 635.70 29.27 o -2 6 1 19246.61 20050.24 367.73 o 0 6 1 68350.48 72487.21 1247.27 o 2 6 1 8192.11 7802.61 144.26 o 4 6 1 2916.57 2908.29 69.02 o 6 6 1 10985.50 11009.13 225.99 o 8 6 1 1221.31 1107.74 52.98 o 10 6 1 2165.91 2135.90 75.08 o 12 6 1 17657.23 16637.13 399.93 o 14 6 1 1080.89 1161.52 109.08 o 16 6 1 414.86 527.21 171.61 o 18 6 1 1331.65 1362.22 202.04 o -19 7 1 390.45 528.05 92.93 o -17 7 1 181.88 291.58 70.22 o -15 7 1 2240.53 2390.78 140.40 o -13 7 1 1654.60 1524.86 89.42 o -11 7 1 4107.87 3910.84 134.99 o -9 7 1 2458.85 2479.58 112.15 o -7 7 1 746.67 732.79 44.26 o -5 7 1 1314.67 1382.23 46.07 o -3 7 1 4149.90 4463.37 138.82 o -1 7 1 9046.41 9044.87 185.47 o 1 7 1 15280.61 15975.77 274.06 o 3 7 1 2608.68 2518.80 65.23 o 5 7 1 756.73 726.78 42.45 o 7 7 1 97.71 102.34 22.93 o 9 7 1 11401.57 11030.30 236.24 o 11 7 1 3112.14 2950.04 149.72 o 13 7 1 1124.84 1048.09 104.87 o 15 7 1 556.67 558.47 89.04 o 17 7 1 18.32 27.95 51.60 o -18 8 1 135.10 121.95 59.67 o -16 8 1 62.85 20.70 47.88 o -14 8 1 175.87 250.39 65.91 o -12 8 1 336.03 426.04 56.94 o -10 8 1 1296.23 1303.26 82.64 o -8 8 1 128.84 97.21 28.15 o -6 8 1 2504.56 2682.35 150.55 o -4 8 1 141.78 172.85 25.06 o -2 8 1 65.80 59.42 20.10 o 0 8 1 2526.02 2654.08 119.37 o 2 8 1 1028.49 1211.30 54.80 o 4 8 1 198.79 248.90 31.28 o 6 8 1 469.39 452.23 39.91 o 8 8 1 452.15 479.13 55.33 o 10 8 1 92.23 98.86 67.85 o 12 8 1 64.48 52.39 49.69 o 14 8 1 26.07 -45.17 44.65 o 16 8 1 0.50 -31.32 48.33 o -17 9 1 1018.93 1124.03 127.57 o -15 9 1 707.67 754.77 103.99 o -13 9 1 55.15 134.01 59.80 o -11 9 1 421.75 572.62 64.84 o -9 9 1 2188.27 2234.78 153.00 o -7 9 1 2023.04 2122.57 143.80 o -5 9 1 7109.07 6953.78 194.17 o -3 9 1 4452.64 4534.65 237.69 o -1 9 1 786.16 846.43 98.67 o 1 9 1 772.54 1005.39 113.55 o 3 9 1 7594.85 7707.46 209.32 o 5 9 1 1858.94 1903.24 103.85 o 7 9 1 874.07 840.43 72.35 o 9 9 1 1609.67 1503.86 118.64 o 11 9 1 419.66 487.40 83.83 o 13 9 1 305.56 342.12 74.75 o 15 9 1 1663.02 1672.14 146.35 o -16 10 1 1340.81 1350.07 139.95 o -14 10 1 211.95 257.94 74.05 o -12 10 1 327.06 261.78 72.18 o -10 10 1 4237.47 3868.77 143.88 o -8 10 1 5093.10 4877.51 204.53 o -6 10 1 4227.14 4441.87 189.65 o -4 10 1 3064.56 3055.23 149.88 o -2 10 1 537.37 616.53 81.39 o 0 10 1 750.95 754.90 85.41 o 2 10 1 6047.56 6507.64 202.42 o 4 10 1 6081.20 6279.41 241.15 o 6 10 1 5129.49 5094.33 167.91 o 8 10 1 3213.07 3211.84 140.58 o 10 10 1 776.47 828.31 102.79 o 12 10 1 122.86 100.43 71.96 o 14 10 1 596.92 627.40 105.42 o -15 11 1 395.19 588.16 150.31 o -13 11 1 1082.44 917.68 170.70 o -11 11 1 196.46 184.29 63.63 o -9 11 1 514.09 480.17 163.24 o -7 11 1 2509.02 2144.41 130.84 o -5 11 1 1079.31 1180.55 114.13 o -3 11 1 41.13 -40.85 40.16 o -1 11 1 339.91 487.16 115.32 o 1 11 1 457.49 522.55 80.15 o 3 11 1 1371.62 1566.44 229.12 o 5 11 1 4650.65 4381.10 195.99 o 7 11 1 2150.29 2021.84 133.86 o 9 11 1 22.68 -54.63 52.87 o 11 11 1 149.51 98.63 64.18 o 13 11 1 541.38 661.91 107.13 o -12 12 1 0.99 -14.91 72.42 o -10 12 1 136.43 179.46 65.51 o -8 12 1 0.11 53.17 53.11 o -6 12 1 20.00 69.69 50.39 o -4 12 1 95.53 121.53 64.35 o -2 12 1 12.75 -53.41 38.04 o 0 12 1 94.79 37.91 48.65 o 2 12 1 64.87 22.16 45.39 o 4 12 1 21.18 17.55 45.22 o 6 12 1 174.56 161.21 134.18 o 8 12 1 0.16 -21.30 82.15 o 10 12 1 41.63 109.23 89.46 o -9 13 1 118.21 136.39 117.75 o -7 13 1 582.07 611.43 96.44 o -5 13 1 155.09 10.10 157.46 o -3 13 1 431.05 507.02 86.02 o -1 13 1 2676.79 3095.81 172.54 o 1 13 1 1071.48 1254.40 127.77 o 3 13 1 23.37 32.31 56.90 o 5 13 1 326.35 336.34 116.99 o 7 13 1 410.53 537.95 139.36 o -4 14 1 747.36 900.65 197.17 o -2 14 1 1550.03 1544.95 261.67 o 0 14 1 906.04 802.19 145.90 o 2 14 1 1002.68 1124.88 156.85 o -24 0 2 311.95 19.78 86.41 o -22 0 2 784.57 965.45 158.83 o -20 0 2 2718.95 2934.40 209.95 o -18 0 2 1299.60 1648.54 146.35 o -16 0 2 456.90 626.80 97.67 o -14 0 2 12383.61 12731.94 518.78 o -12 0 2 1954.34 2106.17 137.53 o -10 0 2 20075.83 19799.87 730.25 o -8 0 2 63827.19 64647.99 2208.71 o -6 0 2 112392.98 114453.61 3852.99 o -4 0 2 1885.94 2041.66 94.63 o -2 0 2 47588.42 49306.22 988.17 o 0 0 2 65720.51 63603.10 1541.35 o 2 0 2 31.72 44.97 9.01 o 4 0 2 9083.43 8921.55 351.74 o 6 0 2 22200.02 22077.20 437.00 o 8 0 2 24.62 121.39 18.75 o 10 0 2 25262.38 26910.16 700.92 o 12 0 2 21035.71 21420.55 583.01 o 14 0 2 2341.72 2168.54 176.17 o 16 0 2 1162.47 1150.45 161.87 o 18 0 2 1950.84 2272.91 209.64 o 20 0 2 125.73 91.89 88.24 o -23 1 2 712.34 810.28 164.92 o -21 1 2 1226.62 1246.30 181.04 o -19 1 2 308.93 245.26 55.82 o -17 1 2 524.43 565.56 71.72 o -15 1 2 946.23 1033.64 139.96 o -13 1 2 1726.82 1708.90 69.96 o -11 1 2 24427.91 25153.68 508.16 o -9 1 2 7286.53 6700.56 157.94 o -7 1 2 23493.39 24154.98 474.64 o -5 1 2 8309.07 8563.73 226.45 o -3 1 2 33412.62 35308.46 696.02 o -1 1 2 3737.60 4013.02 74.66 o 1 1 2 32567.93 32913.19 808.30 o 3 1 2 5936.33 6271.29 120.06 o 5 1 2 251.33 292.18 33.44 o 7 1 2 2257.28 2145.89 67.86 o 9 1 2 19129.53 19688.97 320.93 o 11 1 2 4192.16 4187.86 95.91 o 13 1 2 4575.56 4445.56 146.03 o 15 1 2 551.70 711.45 90.07 o 17 1 2 276.10 321.48 72.82 o 19 1 2 339.54 452.67 87.01 o -22 2 2 140.22 244.33 102.24 o -20 2 2 41.24 34.31 47.70 o -18 2 2 420.39 377.16 55.07 o -16 2 2 2134.17 2105.98 88.04 o -14 2 2 756.54 735.05 70.09 o -12 2 2 2954.44 2736.52 91.60 o -10 2 2 11660.10 11742.55 392.36 o -8 2 2 2688.37 2793.76 101.60 o -6 2 2 47628.20 49836.20 989.26 o -4 2 2 124.63 105.93 16.61 o -2 2 2 19750.20 21310.32 377.63 o 0 2 2 53.07 81.06 9.67 o 2 2 2 11271.92 11663.91 215.33 o 4 2 2 28448.51 27833.72 867.46 o 6 2 2 494.61 412.12 28.85 o 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