#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/46/2234681.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_2234681_Fobs loop_ _publ_author_name 'Liu, Ming-Liang' _publ_section_title ; Bis(3-methylanilinium) hexachloridostannate(IV) dihydrate ; _journal_coeditor_code HY2538 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m681 _journal_volume 68 _journal_year 2012 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.830 _cell_angle_gamma 90.000 _cell_length_a 20.4670 _cell_length_b 7.1699 _cell_length_c 7.7569 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file hy2538Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 New: C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.36 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 4 0 0 18791.47 17138.35 285.62 o 6 0 0 3801.63 4694.93 89.32 o 8 0 0 906.49 1170.23 59.47 o 10 0 0 206.24 137.39 3.85 o 12 0 0 14468.69 14998.48 422.85 o 14 0 0 15213.25 15128.57 389.59 o 16 0 0 6876.47 6673.79 177.68 o 18 0 0 1587.30 1587.97 49.65 o 20 0 0 64.64 64.00 6.82 o 22 0 0 0.86 8.32 5.87 o 24 0 0 82.65 87.01 22.61 o 26 0 0 533.15 576.31 76.12 o 1 1 0 6043.63 6847.07 92.91 o 3 1 0 16288.40 17067.54 217.14 o 5 1 0 1846.41 2183.72 20.80 o 7 1 0 228.57 256.87 7.82 o 9 1 0 4616.79 5065.11 73.86 o 11 1 0 2546.43 2330.13 67.22 o 13 1 0 4059.84 4124.67 99.01 o 15 1 0 3227.17 3264.47 66.15 o 17 1 0 2085.95 1967.74 42.61 o 19 1 0 508.97 460.34 12.96 o 21 1 0 244.67 219.18 11.62 o 23 1 0 445.44 434.89 18.81 o 25 1 0 252.82 260.46 31.77 o 0 2 0 29400.52 27114.74 485.32 o 2 2 0 2359.34 2341.33 48.03 o 4 2 0 8775.66 8698.82 97.18 o 6 2 0 5131.82 5210.79 66.73 o 8 2 0 10267.81 10422.45 147.09 o 10 2 0 4333.52 4389.17 64.97 o 12 2 0 4728.75 4896.28 78.34 o 14 2 0 1013.18 916.39 20.80 o 16 2 0 118.00 105.65 3.81 o 18 2 0 317.60 308.16 16.06 o 20 2 0 750.02 707.93 25.91 o 22 2 0 1058.27 1074.64 40.17 o 24 2 0 867.27 838.06 33.88 o 1 3 0 6766.91 5376.28 67.37 o 3 3 0 12676.99 11119.08 162.11 o 5 3 0 4159.59 3786.16 80.77 o 7 3 0 1816.62 1714.73 44.52 o 9 3 0 4227.05 4294.36 63.72 o 11 3 0 1998.52 2001.36 30.73 o 13 3 0 2283.85 2359.31 38.81 o 15 3 0 2132.56 2195.96 48.90 o 17 3 0 1729.94 1803.56 53.94 o 19 3 0 738.71 764.18 26.73 o 21 3 0 402.02 443.49 19.81 o 23 3 0 426.33 455.45 23.09 o 25 3 0 149.99 146.72 12.13 o 0 4 0 42171.64 39198.77 1563.30 o 2 4 0 5510.96 5353.53 78.60 o 4 4 0 2744.43 2666.16 37.81 o 6 4 0 434.09 439.77 18.37 o 8 4 0 198.39 187.38 7.90 o 10 4 0 87.11 72.22 3.31 o 12 4 0 4895.64 4685.93 95.44 o 14 4 0 6029.75 5943.41 173.84 o 16 4 0 3083.63 2978.21 93.06 o 18 4 0 924.60 901.33 31.84 o 20 4 0 63.96 67.18 7.61 o 22 4 0 3.54 5.95 4.24 o 1 5 0 3918.37 3690.49 60.19 o 3 5 0 4000.90 3835.25 63.24 o 5 5 0 592.54 578.84 10.86 o 7 5 0 152.52 147.16 8.30 o 9 5 0 1225.46 1268.02 37.61 o 11 5 0 1580.01 1512.27 32.21 o 13 5 0 2064.38 2130.06 62.69 o 15 5 0 1704.15 1732.15 58.35 o 17 5 0 728.43 713.60 26.36 o 19 5 0 144.74 140.38 10.06 o 21 5 0 61.39 79.53 8.68 o 0 6 0 2312.93 2292.55 60.83 o 2 6 0 83.24 99.27 7.73 o 4 6 0 1768.09 1746.17 33.94 o 6 6 0 1921.45 1948.51 81.01 o 8 6 0 2767.26 2578.87 159.68 o 10 6 0 1344.18 1383.90 33.55 o 12 6 0 1216.08 1267.64 40.04 o 14 6 0 310.71 324.63 14.49 o 16 6 0 55.65 58.06 6.87 o 18 6 0 147.95 149.57 10.72 o 20 6 0 276.84 256.04 17.93 o 1 7 0 725.88 652.99 15.92 o 3 7 0 1361.90 1274.77 32.66 o 5 7 0 731.37 707.71 27.58 o 7 7 0 563.57 542.26 14.08 o 9 7 0 713.35 724.64 25.36 o 11 7 0 396.05 387.94 20.83 o 13 7 0 265.92 271.86 18.90 o 15 7 0 390.51 372.38 17.78 o 17 7 0 362.79 344.40 21.15 o 0 8 0 3369.14 2795.70 423.98 o 2 8 0 910.59 921.78 24.46 o 4 8 0 496.78 499.36 18.12 o 6 8 0 12.10 9.85 4.01 o 8 8 0 10.85 19.07 4.50 o 10 8 0 50.96 64.40 7.86 o 12 8 0 633.74 657.15 37.51 o 1 9 0 533.95 539.58 35.90 o 3 9 0 472.89 436.05 43.01 o 5 9 0 97.37 86.59 17.45 o -26 0 1 144.29 129.73 29.31 o -24 0 1 364.16 361.86 31.10 o -22 0 1 397.17 402.70 28.74 o -20 0 1 1541.56 1391.55 94.96 o -18 0 1 1823.73 1823.04 51.03 o -16 0 1 2458.03 2374.15 122.89 o -14 0 1 3295.05 3272.38 143.13 o -12 0 1 1085.71 1082.76 49.60 o -10 0 1 5226.47 6019.83 204.00 o -8 0 1 345.10 374.96 22.04 o -6 0 1 1988.24 2622.50 55.12 o -4 0 1 3280.02 4828.88 57.71 o -2 0 1 13419.71 16167.42 434.73 o 2 0 1 29190.48 31623.71 411.16 o 4 0 1 328.31 638.77 26.24 o 6 0 1 814.73 576.01 8.98 o 8 0 1 7.17 10.76 2.64 o 10 0 1 1114.89 1214.97 34.86 o 12 0 1 5385.50 5579.39 179.98 o 14 0 1 7005.07 7175.29 251.51 o 16 0 1 6184.23 5947.50 225.03 o 18 0 1 178.97 144.86 20.27 o 20 0 1 130.91 105.23 9.66 o 22 0 1 21.43 17.73 4.81 o 24 0 1 80.10 138.27 35.75 o 26 0 1 497.23 492.87 84.74 o -25 1 1 542.26 558.80 34.38 o -23 1 1 735.66 734.93 24.63 o -21 1 1 605.71 618.40 19.15 o -19 1 1 450.42 494.11 14.53 o -17 1 1 935.51 918.46 17.73 o -15 1 1 1878.75 1916.74 32.15 o -13 1 1 5505.04 5929.97 94.45 o -11 1 1 5183.50 5012.99 69.91 o -9 1 1 6167.24 6202.14 76.66 o -7 1 1 9690.03 9406.31 96.49 o -5 1 1 2611.16 2074.70 26.72 o -3 1 1 3100.91 2341.84 20.76 o -1 1 1 25506.52 22690.78 280.21 o 1 1 1 5232.97 4229.37 54.31 o 3 1 1 15370.54 14030.60 263.74 o 5 1 1 13910.43 13217.74 131.42 o 7 1 1 5992.73 5498.03 63.01 o 9 1 1 3127.92 3090.97 40.73 o 11 1 1 1706.56 1715.71 24.99 o 13 1 1 4097.27 3798.03 103.19 o 15 1 1 589.42 624.53 12.70 o 17 1 1 3177.83 3167.38 63.89 o 19 1 1 1060.95 1044.15 25.25 o 21 1 1 696.50 686.34 20.90 o 23 1 1 238.10 225.65 12.08 o 25 1 1 412.11 484.58 56.92 o -24 2 1 1776.47 1736.91 83.40 o -22 2 1 1068.02 1077.64 48.37 o -20 2 1 431.80 439.99 14.17 o -18 2 1 69.01 63.10 3.95 o -16 2 1 55.85 52.62 4.86 o -14 2 1 1492.86 1459.36 30.00 o -12 2 1 8514.53 8376.58 115.93 o -10 2 1 34205.73 35656.23 750.74 o -8 2 1 12132.87 11615.19 202.12 o -6 2 1 4863.91 4895.42 72.51 o -4 2 1 1647.18 1801.38 28.34 o -2 2 1 3062.69 3441.29 33.82 o 0 2 1 39.82 11.75 1.09 o 2 2 1 39989.12 36154.05 683.00 o 4 2 1 38406.97 35804.04 665.21 o 6 2 1 23559.51 23297.02 360.42 o 8 2 1 6352.77 6501.64 81.14 o 10 2 1 25.48 30.03 2.53 o 12 2 1 159.22 151.93 3.75 o 14 2 1 156.02 183.71 5.05 o 16 2 1 3281.79 3274.44 75.77 o 18 2 1 1788.12 1736.07 43.60 o 20 2 1 2725.50 2718.68 92.83 o 22 2 1 923.86 928.58 35.54 o 24 2 1 114.44 102.73 9.02 o -25 3 1 463.51 466.86 33.10 o -23 3 1 760.62 735.93 29.50 o -21 3 1 673.39 676.06 26.12 o -19 3 1 346.05 343.56 12.74 o -17 3 1 385.08 351.61 11.74 o -15 3 1 671.13 607.05 21.71 o -13 3 1 2779.25 2684.12 64.94 o -11 3 1 3461.63 3316.60 75.70 o -9 3 1 4646.31 4541.78 83.91 o -7 3 1 4658.22 4901.86 91.52 o -5 3 1 662.33 743.88 16.25 o -3 3 1 70.09 102.18 5.21 o -1 3 1 5613.41 5871.98 149.12 o 1 3 1 1533.94 1697.48 62.45 o 3 3 1 7828.07 8162.97 178.37 o 5 3 1 7332.58 7624.29 102.02 o 7 3 1 2759.18 2754.55 44.63 o 9 3 1 704.48 685.62 17.45 o 11 3 1 294.10 270.38 9.35 o 13 3 1 1734.43 1720.45 38.34 o 15 3 1 482.00 487.12 14.02 o 17 3 1 2838.36 2881.68 90.08 o 19 3 1 1124.10 1087.32 39.72 o 21 3 1 553.17 520.03 23.14 o 23 3 1 113.91 103.54 9.39 o -22 4 1 255.28 279.90 16.20 o -20 4 1 962.46 1018.82 38.01 o -18 4 1 1190.32 1217.65 42.65 o -16 4 1 1617.65 1649.76 41.73 o -14 4 1 1766.68 1858.34 43.32 o -12 4 1 797.20 822.28 22.77 o -10 4 1 2143.25 2307.37 54.34 o -8 4 1 144.66 129.38 3.23 o -6 4 1 2441.89 2352.01 33.94 o -4 4 1 4505.70 4223.67 61.92 o -2 4 1 8658.29 7974.40 134.50 o 0 4 1 7139.73 6669.46 112.27 o 2 4 1 9821.39 8738.14 579.84 o 4 4 1 1037.01 944.81 23.92 o 6 4 1 76.59 73.87 3.69 o 8 4 1 356.40 359.87 15.39 o 10 4 1 1426.86 1392.45 61.28 o 12 4 1 3191.85 3262.38 73.18 o 14 4 1 3995.61 4156.38 102.52 o 16 4 1 3119.23 3194.31 101.04 o 18 4 1 170.48 191.27 11.93 o 20 4 1 99.27 109.06 8.44 o 22 4 1 25.61 45.93 6.33 o -21 5 1 195.63 188.16 13.75 o -19 5 1 211.80 210.17 12.14 o -17 5 1 548.78 532.29 22.13 o -15 5 1 1038.87 1024.08 35.73 o -13 5 1 2058.15 2004.89 47.71 o -11 5 1 1634.43 1619.59 44.84 o -9 5 1 1505.63 1467.74 31.64 o -7 5 1 1601.57 1548.48 26.56 o -5 5 1 902.00 953.09 20.96 o -3 5 1 1071.15 1059.97 27.76 o -1 5 1 4525.29 4614.61 134.22 o 1 5 1 1847.34 1632.32 28.57 o 3 5 1 2782.97 2555.18 54.23 o 5 5 1 2482.65 2427.01 67.61 o 7 5 1 1376.28 1338.16 28.27 o 9 5 1 1132.34 1044.74 43.23 o 11 5 1 1036.60 1055.42 35.77 o 13 5 1 1661.15 1711.54 54.27 o 15 5 1 249.38 267.83 12.71 o 17 5 1 841.63 875.19 38.33 o 19 5 1 268.08 247.67 14.73 o 21 5 1 254.16 229.55 14.87 o -20 6 1 148.75 132.18 10.82 o -18 6 1 0.83 10.26 5.69 o -16 6 1 6.98 6.48 3.55 o -14 6 1 464.17 453.26 17.95 o -12 6 1 2001.45 1975.59 62.80 o -10 6 1 5516.62 5402.91 132.89 o -8 6 1 2346.23 2299.94 54.21 o -6 6 1 1011.86 979.17 20.69 o -4 6 1 5.37 21.07 2.68 o -2 6 1 34.11 49.37 3.07 o 0 6 1 97.97 83.21 3.97 o 2 6 1 4246.71 4111.81 87.67 o 4 6 1 4650.09 4488.47 101.18 o 6 6 1 3941.28 3882.69 108.75 o 8 6 1 1529.86 1456.46 36.76 o 10 6 1 131.56 119.99 6.22 o 12 6 1 5.32 12.59 4.19 o 14 6 1 71.01 62.56 6.21 o 16 6 1 654.44 626.42 25.61 o 18 6 1 502.19 495.06 25.82 o -17 7 1 100.82 110.85 9.75 o -15 7 1 130.29 136.00 12.01 o -13 7 1 530.23 554.18 26.51 o -11 7 1 878.03 942.48 32.89 o -9 7 1 1324.41 1387.33 52.41 o -7 7 1 1159.07 1216.89 32.48 o -5 7 1 359.75 384.40 12.14 o -3 7 1 129.26 157.52 7.81 o -1 7 1 790.31 781.82 17.33 o 1 7 1 786.98 802.33 22.36 o 3 7 1 1714.10 1759.26 39.55 o 5 7 1 1903.60 2047.58 69.40 o 7 7 1 707.52 757.77 22.45 o 9 7 1 195.95 201.83 12.29 o 11 7 1 82.43 90.04 8.64 o 13 7 1 359.87 367.92 17.48 o 15 7 1 202.27 239.05 16.32 o 17 7 1 784.97 842.83 72.38 o -12 8 1 154.88 171.09 13.41 o -10 8 1 258.37 271.00 17.77 o -8 8 1 75.49 78.26 11.85 o -6 8 1 433.72 421.13 35.53 o -4 8 1 696.07 743.61 27.31 o -2 8 1 1158.68 1163.96 33.25 o 0 8 1 820.67 866.45 25.62 o 2 8 1 1042.04 970.25 27.09 o 4 8 1 147.25 149.84 10.23 o 6 8 1 56.65 53.39 6.79 o 8 8 1 105.99 95.16 8.87 o 10 8 1 300.39 293.91 19.46 o 12 8 1 476.04 471.44 26.69 o -5 9 1 188.31 197.31 18.70 o -3 9 1 251.96 256.31 18.86 o -1 9 1 537.42 474.96 28.75 o 1 9 1 287.93 250.95 27.62 o 3 9 1 235.98 216.60 15.71 o 5 9 1 260.53 215.19 17.31 o -26 0 2 29.55 37.89 20.02 o -24 0 2 278.95 245.26 18.72 o -22 0 2 2207.54 2154.84 184.50 o -20 0 2 3446.14 3534.29 142.66 o -18 0 2 5318.01 5358.61 152.19 o -16 0 2 678.57 752.11 19.70 o -14 0 2 2.91 12.03 2.08 o -12 0 2 428.64 434.36 13.50 o -10 0 2 1899.63 1899.84 39.65 o -8 0 2 18857.76 19518.90 390.92 o -6 0 2 41049.14 42895.37 821.10 o -4 0 2 40333.14 42354.53 1317.94 o -2 0 2 13077.07 10847.50 950.99 o 0 0 2 63.19 334.00 6.31 o 2 0 2 41.59 320.01 27.70 o 4 0 2 868.58 553.65 16.83 o 6 0 2 16101.64 14859.09 279.05 o 8 0 2 12654.79 12225.67 252.33 o 10 0 2 14771.66 15306.50 511.77 o 12 0 2 6448.95 6467.54 158.00 o 14 0 2 269.58 284.56 9.26 o 16 0 2 677.39 763.37 22.80 o 18 0 2 187.60 193.62 19.18 o 20 0 2 265.09 280.73 20.26 o 22 0 2 561.39 587.06 38.37 o 24 0 2 848.88 872.45 114.75 o -25 1 2 326.14 273.39 20.49 o -23 1 2 577.15 576.88 26.17 o -21 1 2 1835.63 1746.31 48.42 o -19 1 2 969.53 1002.04 30.46 o -17 1 2 1125.71 1131.62 27.15 o -15 1 2 688.44 673.32 13.22 o -13 1 2 1023.83 1004.63 22.55 o -11 1 2 3274.04 3629.26 59.39 o -9 1 2 4090.38 4108.79 69.30 o -7 1 2 8133.51 8855.44 142.98 o -5 1 2 7354.79 8149.90 97.73 o -3 1 2 2105.73 2443.30 24.17 o -1 1 2 3155.08 3584.96 51.61 o 1 1 2 523.97 717.07 7.07 o 3 1 2 7287.94 7929.11 100.37 o 5 1 2 1174.16 1244.41 22.35 o 7 1 2 11646.63 12787.85 158.14 o 9 1 2 2936.78 2980.81 53.94 o 11 1 2 2413.27 2475.53 41.24 o 13 1 2 449.00 441.08 10.11 o 15 1 2 1975.64 1863.58 33.82 o 17 1 2 13.84 13.09 2.82 o 19 1 2 1806.29 1779.61 50.11 o 21 1 2 632.67 608.74 20.67 o 23 1 2 470.61 463.19 31.80 o 25 1 2 239.10 302.37 47.02 o -24 2 2 564.29 548.46 31.17 o -22 2 2 802.00 770.17 25.72 o -20 2 2 224.27 239.11 11.01 o -18 2 2 587.21 580.72 17.35 o -16 2 2 189.91 210.85 7.76 o -14 2 2 1882.45 1911.53 41.54 o -12 2 2 4472.63 4458.47 90.50 o -10 2 2 10578.08 10971.31 215.37 o -8 2 2 9869.37 10375.62 186.07 o -6 2 2 1773.49 1726.20 35.88 o -4 2 2 26.82 19.44 1.29 o -2 2 2 461.23 440.93 8.70 o 0 2 2 429.76 494.64 12.87 o 2 2 2 13141.13 13088.30 155.56 o 4 2 2 22088.84 21649.52 341.39 o 6 2 2 18580.83 17281.84 607.15 o 8 2 2 1210.38 1119.60 33.40 o 10 2 2 6.74 18.99 4.59 o 12 2 2 26.30 32.55 2.59 o 14 2 2 3.07 3.79 2.21 o 16 2 2 3116.72 3413.30 90.38 o 18 2 2 3305.10 3281.13 92.77 o 20 2 2 1702.44 1691.19 51.48 o 22 2 2 454.24 408.57 20.38 o 24 2 2 104.47 92.66 23.47 o -23 3 2 600.41 657.66 27.84 o -21 3 2 1387.17 1386.95 48.73 o -19 3 2 584.95 645.02 20.66 o -17 3 2 556.09 577.28 16.62 o -15 3 2 479.02 490.81 13.53 o -13 3 2 1125.98 1155.09 26.40 o -11 3 2 3773.08 3941.67 80.67 o -9 3 2 4667.01 4583.88 88.26 o -7 3 2 7161.82 7052.31 126.97 o -5 3 2 4922.41 4524.64 56.39 o -3 3 2 2422.95 2142.55 28.85 o -1 3 2 3196.35 2927.05 42.28 o 1 3 2 3102.47 3094.85 80.18 o 3 3 2 8087.37 7703.46 104.62 o 5 3 2 3030.21 2831.41 61.58 o 7 3 2 7593.25 7363.14 177.31 o 9 3 2 1877.64 1790.48 50.03 o 11 3 2 1633.13 1627.88 35.95 o 13 3 2 683.88 644.81 22.07 o 15 3 2 2292.94 2488.41 65.30 o 17 3 2 184.15 233.03 10.95 o 19 3 2 1440.40 1575.71 57.88 o 21 3 2 359.50 394.44 20.92 o 23 3 2 201.86 204.01 15.16 o -22 4 2 1159.90 1105.86 45.11 o -20 4 2 1726.60 1705.64 60.00 o -18 4 2 2534.29 2502.48 70.82 o -16 4 2 386.99 355.84 12.49 o -14 4 2 2.74 6.11 2.31 o -12 4 2 91.88 115.86 5.21 o -10 4 2 540.55 503.66 11.97 o -8 4 2 5533.68 5612.76 113.91 o -6 4 2 10038.44 9578.49 148.21 o -4 4 2 10765.59 10696.41 168.79 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