#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:53:42 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180808 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013999.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_2013999_Fobs loop_ _publ_author_name 'Genge, Anthony R. J.' 'Levason, William' 'Patel, Rina' 'Reid, Gillian' 'Webster, Michael' _publ_section_title ; Hydrates of tin tetrachloride ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i47 _journal_page_last i49 _journal_volume 60 _journal_year 2004 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.771 _cell_angle_gamma 90.000 _cell_length_a 23.9871 _cell_length_b 6.7143 _cell_length_c 11.5798 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file gd1307IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SnCl4.4H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.77 _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' 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 -28 0 0 10635.07 9841.28 286.21 o -26 0 0 2720.51 2463.60 114.77 o -24 0 0 55700.85 54489.56 700.77 o -22 0 0 3333.44 3025.74 154.78 o -20 0 0 43751.32 44088.33 556.60 o -18 0 0 4426.61 4804.65 149.25 o -16 0 0 19407.34 20612.87 306.99 o -14 0 0 30406.01 32146.41 388.50 o -12 0 0 91824.20 100732.83 894.60 o -10 0 0 16452.56 19561.29 245.94 o -8 0 0 40219.95 45916.66 433.66 o -4 0 0 195278.30 162066.38 1584.69 o 4 0 0 195283.69 162105.73 1585.08 o 8 0 0 38730.05 44313.11 421.50 o 10 0 0 16935.84 20728.48 255.78 o 12 0 0 91956.48 101363.02 899.49 o 14 0 0 30695.18 34853.96 410.31 o 16 0 0 19898.84 21121.42 311.11 o 18 0 0 4607.78 4813.85 148.41 o 20 0 0 42548.49 43555.98 549.33 o 22 0 0 3731.14 3412.37 157.61 o 24 0 0 55490.32 54302.09 696.33 o 26 0 0 2643.38 2448.23 163.02 o 28 0 0 10904.17 10228.69 302.55 o -27 1 0 2737.38 2467.72 151.70 o -25 1 0 5439.94 5389.94 201.62 o -23 1 0 3390.08 3373.90 151.50 o -21 1 0 15615.64 15365.29 302.81 o -19 1 0 5337.66 5619.35 172.41 o -17 1 0 5876.14 6658.38 171.19 o -15 1 0 24421.48 26145.18 351.51 o -13 1 0 20774.04 23578.26 310.40 o -9 1 0 56882.05 61767.84 572.62 o -7 1 0 1062.14 1298.29 52.95 o -5 1 0 44789.98 45931.45 768.77 o -3 1 0 33053.45 32927.98 560.91 o -1 1 0 31357.72 24609.76 225.87 o 1 1 0 31035.82 22733.19 211.59 o 3 1 0 33043.39 31790.91 290.33 o 5 1 0 44713.01 44984.86 758.09 o 7 1 0 1565.85 1434.54 54.88 o 9 1 0 57438.92 61406.17 570.05 o 11 1 0 422.71 451.48 26.05 o 13 1 0 21235.92 23591.06 310.79 o 15 1 0 24460.76 25476.71 345.34 o 17 1 0 5331.52 5870.06 156.97 o 19 1 0 5344.98 5595.36 169.32 o 21 1 0 14884.50 15289.58 302.23 o 23 1 0 3027.26 3073.60 146.55 o 25 1 0 5415.17 5461.55 196.08 o 27 1 0 2685.32 2536.49 146.16 o -26 2 0 114.60 122.04 67.87 o -24 2 0 4874.93 5016.56 187.46 o -22 2 0 2573.56 2745.63 136.00 o -20 2 0 4854.59 5548.20 175.69 o -18 2 0 4915.42 5084.30 160.77 o -16 2 0 259.74 269.29 27.92 o -14 2 0 32929.90 35066.70 429.10 o -12 2 0 5190.24 5800.51 140.24 o -10 2 0 8396.21 9957.08 176.01 o -8 2 0 4372.30 4696.96 110.52 o -6 2 0 9301.44 9648.67 153.37 o -4 2 0 3299.87 3192.87 79.45 o -2 2 0 7265.31 6759.45 114.00 o 0 2 0 49886.36 43195.59 403.43 o 2 2 0 6806.66 5980.96 106.21 o 4 2 0 3156.75 3049.09 77.91 o 6 2 0 9803.21 9346.18 149.77 o 8 2 0 4633.91 4562.12 108.14 o 10 2 0 9095.13 9568.32 173.18 o 12 2 0 5006.96 5315.83 133.94 o 14 2 0 32126.94 32485.89 408.64 o 16 2 0 268.16 290.59 25.86 o 18 2 0 4614.28 4606.12 153.63 o 20 2 0 4817.37 4885.00 163.21 o 22 2 0 2797.15 2802.89 137.16 o 24 2 0 4698.84 4866.09 184.89 o 26 2 0 114.48 97.01 75.01 o -25 3 0 3865.29 3784.15 178.71 o -23 3 0 3277.77 3264.15 166.36 o -21 3 0 15362.10 15777.02 329.83 o -19 3 0 5564.65 5773.17 189.14 o -17 3 0 21147.29 22286.09 363.28 o -15 3 0 21565.03 22123.39 344.05 o -13 3 0 28075.46 29546.29 394.68 o -11 3 0 5390.41 5561.13 143.91 o -9 3 0 92263.28 94817.93 875.30 o -7 3 0 37504.17 36717.73 412.37 o -5 3 0 90004.96 84146.30 767.48 o -3 3 0 38399.54 36134.36 390.56 o -1 3 0 10559.29 9239.52 159.87 o 1 3 0 11202.06 9327.14 160.57 o 3 3 0 38352.52 34380.54 377.05 o 5 3 0 89566.09 77039.66 713.96 o 7 3 0 37314.41 34546.45 395.64 o 9 3 0 92723.99 89740.51 836.96 o 11 3 0 5036.56 4996.75 135.87 o 13 3 0 28768.61 27158.87 374.99 o 15 3 0 21303.84 22320.25 344.56 o 17 3 0 21285.31 21286.81 353.51 o 19 3 0 5529.46 5676.93 182.57 o 21 3 0 14796.92 15318.65 318.12 o 23 3 0 2951.93 2945.58 145.78 o 25 3 0 3344.68 3599.45 165.40 o -24 4 0 7885.48 8100.84 260.42 o -22 4 0 2719.09 3163.60 156.07 o -20 4 0 5899.55 5789.25 199.04 o -18 4 0 3953.29 4231.06 163.92 o -16 4 0 16118.40 16141.98 311.82 o -14 4 0 876.03 829.95 55.13 o -12 4 0 30061.29 30595.36 422.86 o -10 4 0 1504.74 1476.23 92.57 o -8 4 0 50679.71 49581.21 555.51 o -6 4 0 3975.23 3862.96 121.72 o -4 4 0 52001.31 47722.39 522.96 o -2 4 0 1188.21 1150.52 68.13 o 0 4 0 43239.92 40085.90 455.92 o 2 4 0 1040.92 1057.56 68.51 o 4 4 0 52774.81 47961.32 524.44 o 6 4 0 4045.44 3702.45 120.11 o 8 4 0 49478.86 47208.06 536.79 o 10 4 0 1462.23 1460.47 89.81 o 12 4 0 29664.83 29931.32 416.49 o 14 4 0 735.38 854.40 55.13 o 16 4 0 15781.03 15299.29 303.78 o 18 4 0 4306.60 4252.61 163.79 o 20 4 0 5851.67 5637.11 199.49 o 22 4 0 2926.98 3041.75 152.66 o 24 4 0 8182.77 7514.00 258.10 o -21 5 0 3312.58 3136.45 174.08 o -19 5 0 4373.10 4328.08 191.65 o -17 5 0 5312.26 5680.73 200.14 o -15 5 0 9043.46 9503.15 252.18 o -13 5 0 13681.84 13919.75 293.10 o -11 5 0 11430.18 11125.29 250.45 o -9 5 0 12899.17 12646.94 262.67 o -7 5 0 14395.42 14407.19 275.60 o -5 5 0 4059.05 3803.77 139.02 o -3 5 0 4464.83 4562.70 146.81 o -1 5 0 1282.63 1317.52 82.28 o 1 5 0 1467.48 1249.59 60.47 o 3 5 0 5008.16 4640.35 142.50 o 5 5 0 3554.68 3270.58 128.86 o 7 5 0 14702.01 13794.56 266.91 o 9 5 0 12471.83 12075.02 253.92 o 11 5 0 11034.43 10827.30 246.97 o 13 5 0 14041.52 13317.34 284.73 o 15 5 0 9260.89 8707.30 236.42 o 17 5 0 5238.32 5214.32 190.87 o 19 5 0 4358.36 4433.20 192.80 o 21 5 0 3280.43 3297.15 171.90 o -18 6 0 8956.70 8770.41 272.77 o -16 6 0 8009.92 7845.12 254.31 o -14 6 0 5728.84 5882.41 209.02 o -12 6 0 5297.68 5306.83 189.97 o -10 6 0 1426.61 1385.65 75.59 o -8 6 0 11386.84 12470.60 279.01 o -6 6 0 14126.81 14161.51 294.19 o -4 6 0 15368.69 15698.41 311.05 o -2 6 0 8560.98 8382.16 218.41 o 0 6 0 11310.35 11072.79 256.04 o 2 6 0 8019.64 7824.79 214.74 o 4 6 0 15863.81 15222.73 305.77 o 6 6 0 13661.59 13575.12 295.48 o 8 6 0 12062.54 11580.37 271.93 o 10 6 0 1324.23 1290.83 72.76 o 12 6 0 5090.63 4968.05 184.89 o 14 6 0 5370.72 5779.02 205.61 o 16 6 0 7502.13 7643.37 248.64 o 18 6 0 8856.46 8830.04 276.56 o -13 7 0 9577.83 10000.44 295.74 o -11 7 0 5526.17 6120.63 221.05 o -9 7 0 5861.93 6254.95 218.54 o -7 7 0 6268.77 6583.11 221.56 o -5 7 0 9207.67 9306.81 265.05 o -3 7 0 2043.94 2360.16 133.62 o -1 7 0 9178.50 9355.31 264.60 o 1 7 0 9333.03 9714.23 264.34 o 3 7 0 1843.56 1976.16 129.31 o 5 7 0 9617.68 10000.57 271.29 o 7 7 0 6278.96 6382.08 216.03 o 9 7 0 6099.54 5920.56 220.27 o 11 7 0 5451.74 6057.07 219.31 o 13 7 0 9478.30 9991.05 291.55 o -27 1 1 169.50 171.70 36.73 o -25 1 1 30883.02 30058.44 495.94 o -23 1 1 5030.42 4576.91 171.83 o -21 1 1 59062.13 61639.31 717.11 o -19 1 1 1291.91 1381.15 89.04 o -17 1 1 10400.32 11943.14 232.69 o -15 1 1 4046.85 4107.35 127.64 o -13 1 1 33791.65 37162.13 424.34 o -11 1 1 3203.61 3384.58 98.69 o -9 1 1 81848.54 87968.55 771.41 o -7 1 1 96452.22 106043.13 1430.30 o -5 1 1 57022.23 61134.04 926.64 o -3 1 1 53.25 80.09 11.71 o -1 1 1 121826.41 94847.45 1075.12 o 1 1 1 1515.23 1261.30 38.21 o 3 1 1 77858.63 68133.13 918.21 o 5 1 1 160.08 144.81 14.02 o 7 1 1 2048.02 2562.22 71.09 o 9 1 1 1546.22 1797.44 67.87 o 11 1 1 50306.09 50562.14 511.63 o 13 1 1 2284.35 2221.39 90.32 o 15 1 1 54455.06 58382.30 618.55 o 17 1 1 7.64 74.56 39.63 o 19 1 1 23416.94 23897.93 371.90 o 21 1 1 654.17 680.70 39.37 o 23 1 1 24208.27 25056.29 421.63 o 25 1 1 2489.65 2368.26 134.45 o 27 1 1 6230.46 5612.02 216.67 o -26 2 1 6121.39 5820.71 226.58 o -24 2 1 7274.84 7386.81 237.58 o -22 2 1 9747.83 10203.41 251.54 o -20 2 1 10171.75 10756.99 247.42 o -18 2 1 36138.73 36928.48 488.86 o -16 2 1 39072.30 40776.77 498.70 o -14 2 1 17706.81 19588.70 296.06 o -12 2 1 62037.83 65127.92 648.79 o -10 2 1 54029.75 56874.16 566.12 o -8 2 1 13414.45 14332.95 207.79 o -6 2 1 92231.61 93039.66 805.37 o -4 2 1 47806.24 47930.64 453.03 o -2 2 1 4552.09 4396.33 92.45 o 0 2 1 49723.70 46349.67 430.58 o 2 2 1 15903.96 13960.15 179.74 o 4 2 1 4450.07 3238.29 81.57 o 6 2 1 12589.89 11068.16 168.55 o 8 2 1 32309.74 31260.43 350.93 o 10 2 1 16937.59 17435.18 249.48 o 12 2 1 23525.19 23152.00 313.75 o 14 2 1 32084.96 33420.57 417.90 o 16 2 1 16528.53 16973.34 286.09 o 18 2 1 24314.92 25931.15 390.63 o 20 2 1 27437.77 27846.38 428.32 o 22 2 1 6486.69 6417.33 208.05 o 24 2 1 17025.04 18050.00 368.95 o 26 2 1 7935.05 7899.80 253.92 o -25 3 1 6095.67 5537.33 220.40 o -23 3 1 396.04 411.40 39.89 o -21 3 1 1253.02 1319.52 73.40 o -19 3 1 6114.32 6371.97 195.89 o -17 3 1 5557.77 5889.68 181.16 o -15 3 1 4274.87 4360.18 143.53 o -13 3 1 8954.47 9491.83 201.49 o -11 3 1 1594.41 1693.42 86.21 o -9 3 1 5213.15 5639.30 139.28 o -7 3 1 13907.81 13773.84 218.28 o -5 3 1 11343.24 11786.94 192.29 o -3 3 1 18234.12 16735.70 232.95 o -1 3 1 7483.87 6476.13 130.53 o 1 3 1 14966.01 13053.71 197.69 o 3 3 1 27864.49 24158.35 296.38 o 5 3 1 18600.61 15925.24 231.40 o 7 3 1 38362.40 34635.16 398.60 o 9 3 1 20979.29 20518.37 291.81 o 11 3 1 8702.71 9076.18 189.52 o 13 3 1 4446.44 4815.26 143.53 o 15 3 1 4512.75 4686.66 148.86 o 17 3 1 1031.18 1283.56 64.40 o 19 3 1 880.92 959.45 58.54 o 21 3 1 10509.43 10624.85 268.52 o 23 3 1 1235.16 1260.65 78.16 o 25 3 1 621.20 579.89 47.09 o -24 4 1 205.71 68.19 85.24 o -22 4 1 3905.17 4313.92 182.32 o -20 4 1 1106.58 1121.31 71.92 o -18 4 1 21128.28 21584.03 385.48 o -16 4 1 20178.41 21452.66 368.17 o -14 4 1 9804.03 10324.93 236.42 o -12 4 1 12564.26 13649.81 263.05 o -10 4 1 1647.86 1681.19 87.68 o -8 4 1 4367.99 4855.15 139.60 o -6 4 1 5382.63 5561.65 147.84 o -4 4 1 32920.79 32048.24 397.57 o -2 4 1 267.74 337.55 24.19 o 0 4 1 1813.64 1707.70 82.22 o 2 4 1 13215.70 12456.19 218.34 o 4 4 1 2967.03 2753.16 103.96 o 6 4 1 36364.34 34638.96 425.17 o 8 4 1 19764.83 19697.62 304.23 o 10 4 1 10335.42 9709.40 210.95 o 12 4 1 2164.95 1967.54 104.73 o 14 4 1 2628.73 2291.00 115.41 o 16 4 1 2983.56 2725.50 132.33 o 18 4 1 6390.91 6375.00 207.15 o 20 4 1 4423.17 3930.63 174.92 o 22 4 1 833.60 866.36 56.23 o 24 4 1 3107.70 3353.70 170.35 o -21 5 1 8656.43 8922.49 276.69 o -19 5 1 516.77 550.75 41.43 o -17 5 1 24185.90 24811.13 434.82 o -15 5 1 265.70 283.06 35.45 o -13 5 1 24207.37 25098.56 411.73 o -11 5 1 2183.82 2171.98 117.73 o -9 5 1 18716.96 20115.07 340.57 o -7 5 1 3376.03 3379.89 133.75 o -5 5 1 17683.64 17543.26 303.91 o -3 5 1 4072.97 4064.76 141.98 o -1 5 1 9972.57 9024.26 203.35 o 1 5 1 1806.38 1619.37 91.80 o 3 5 1 22946.83 21970.09 340.19 o 5 5 1 470.08 465.57 31.84 o 7 5 1 31649.58 30770.41 431.15 o 9 5 1 451.03 613.47 37.25 o 11 5 1 9754.34 9913.46 236.68 o 13 5 1 1682.35 1443.42 77.33 o 15 5 1 11562.25 12709.66 288.85 o 17 5 1 667.68 623.89 45.61 o 19 5 1 10823.92 10845.51 288.72 o 21 5 1 854.97 799.78 53.72 o -18 6 1 2373.94 2297.05 140.24 o -16 6 1 3140.62 3443.96 166.81 o -14 6 1 11931.99 11938.90 301.65 o -12 6 1 13055.91 13487.12 310.92 o -10 6 1 5461.07 5708.26 194.93 o -8 6 1 13333.47 13763.61 296.96 o -6 6 1 1607.85 1643.62 108.21 o -4 6 1 5496.28 5624.95 181.48 o -2 6 1 11153.44 11201.52 255.01 o 0 6 1 5216.84 5268.03 175.50 o 2 6 1 9481.55 9432.39 235.20 o 4 6 1 6340.81 6341.03 194.03 o 6 6 1 3548.08 3569.54 150.34 o 8 6 1 3066.96 3230.63 140.18 o 10 6 1 7142.74 6904.00 213.90 o 12 6 1 14079.13 14255.05 318.38 o 14 6 1 5004.68 5010.51 191.26 o 16 6 1 6546.51 6384.71 220.79 o 18 6 1 2227.83 2124.51 102.22 o -13 7 1 951.10 1093.33 62.85 o -11 7 1 787.34 853.95 50.69 o -9 7 1 1557.64 1582.19 88.52 o -7 7 1 7132.00 7311.93 240.02 o -5 7 1 680.13 768.77 45.29 o -3 7 1 14659.08 15481.09 340.25 o -1 7 1 628.57 628.14 43.49 o 1 7 1 13298.99 13983.12 323.72 o 3 7 1 2103.72 2116.66 136.58 o 5 7 1 9708.75 9363.49 263.76 o 7 7 1 1561.28 1710.14 86.21 o 9 7 1 5088.39 5073.49 199.75 o 11 7 1 974.28 983.38 59.19 o 13 7 1 3455.35 3388.96 175.82 o -28 0 2 3214.23 2755.86 168.16 o -26 0 2 25710.98 24098.97 444.28 o -24 0 2 7308.23 7081.30 219.63 o -22 0 2 54509.42 53277.41 664.81 o -20 0 2 1409.15 1638.09 103.38 o -18 0 2 14524.16 15119.74 274.25 o -16 0 2 1959.85 1917.87 92.57 o -14 0 2 7072.47 7599.18 164.18 o -12 0 2 594.41 670.15 38.53 o -10 0 2 171156.84 166654.66 1369.12 o -8 0 2 32393.05 34702.07 355.95 o -6 0 2 100569.20 98002.75 1298.22 o -2 0 2 156352.47 139350.47 1448.57 o 0 0 2 503.06 747.09 30.49 o 4 0 2 1723.00 1615.77 51.02 o 6 0 2 63961.77 71443.40 1087.21 o 8 0 2 9347.39 10931.39 165.66 o 10 0 2 192662.34 194709.30 1584.50 o 12 0 2 19684.74 21275.94 286.02 o 14 0 2 179866.39 189559.73 1598.53 o 16 0 2 2548.14 2630.61 108.66 o 18 0 2 27804.48 31242.87 429.16 o 20 0 2 6073.98 6232.18 184.89 o 22 0 2 17050.98 17559.99 337.04 o 24 0 2 10782.58 10923.73 278.62 o 26 0 2 9583.20 9694.67 279.14 o -27 1 2 3969.69 4032.79 178.07 o -25 1 2 5983.00 6049.74 204.19 o -23 1 2 3772.61 3998.05 164.43 o -21 1 2 4146.42 4275.45 155.81 o -19 1 2 7092.73 7440.08 195.76 o -17 1 2 2756.96 2628.36 111.87 o -15 1 2 13140.30 13488.98 238.16 o -13 1 2 13040.31 14163.38 229.54 o -11 1 2 45034.63 49248.41 503.53 o -9 1 2 7316.77 7497.85 138.57 o -7 1 2 63084.26 63075.98 1070.23 o -5 1 2 12650.63 13168.86 169.26 o -3 1 2 23499.59 26365.71 264.08 o -1 1 2 31920.21 29591.07 282.55 o 1 1 2 34941.30 30992.16 294.38 o 3 1 2 13423.92 13463.89 165.01 o 5 1 2 52037.23 50409.29 463.38 o 7 1 2 5414.55 5714.05 113.35 o 9 1 2 10151.30 10427.80 170.48 o 11 1 2 14300.25 15370.38 230.89 o 13 1 2 9297.00 9460.69 187.40 o 15 1 2 29420.61 32225.35 411.28 o 17 1 2 12006.52 13057.05 251.99 o 19 1 2 14579.15 15199.38 289.95 o 21 1 2 748.14 707.85 47.22 o 23 1 2 9231.74 9566.07 250.32 o 25 1 2 2473.63 2219.01 144.75 o 27 1 2 4560.00 4772.87 201.49 o -26 2 2 1421.12 1246.89 67.55 o -24 2 2 5498.71 5330.24 195.63 o -22 2 2 6475.12 6817.99 212.94 o -20 2 2 883.33 802.80 48.25 o -18 2 2 195.70 313.23 29.79 o -16 2 2 7575.06 7991.54 190.42 o -14 2 2 3088.02 3090.33 112.58 o -12 2 2 3791.61 4121.70 119.46 o -10 2 2 10984.73 11921.72 200.33 o -8 2 2 6437.35 6954.12 139.21 o -6 2 2 6563.40 7122.02 132.91 o -4 2 2 36774.93 37323.35 378.92 o -2 2 2 18527.68 18547.81 224.00 o 0 2 2 72267.60 61626.38 1034.78 o 2 2 2 2689.84 2382.61 72.95 o 4 2 2 12887.79 11419.03 169.90 o 6 2 2 4266.67 4115.59 99.59 o 8 2 2 4123.87 4311.09 109.56 o 10 2 2 24028.58 24484.96 316.39 o 12 2 2 5077.75 5053.49 133.30 o 14 2 2 8152.63 8706.14 190.29 o 16 2 2 3082.52 3227.87 121.52 o 18 2 2 54.14 90.97 53.27 o 20 2 2 10229.67 10352.91 247.49 o 22 2 2 2105.95 2051.42 123.07 o 24 2 2 1389.54 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