#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/55/2225552.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_2225552_Fobs loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Bis(trimethylphenylammonium) hexa[bromido/chlorido(0.792/0.208)]stannate(IV) ; _journal_coeditor_code HB5336 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m353 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.433 _cell_angle_gamma 90.000 _cell_length_a 8.8003 _cell_length_b 10.6362 _cell_length_c 14.2869 _exptl_crystal_F_000 775.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb5336Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.83 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 30073.67 26844.00 298.56 o 2 0 0 31449.59 29249.72 324.39 o 3 0 0 126614.75 101334.25 1121.75 o 4 0 0 38385.05 36982.07 408.75 o 5 0 0 5096.58 5076.13 61.68 o 6 0 0 20554.37 20924.25 235.93 o 7 0 0 17507.96 17764.14 289.57 o 8 0 0 390.15 393.63 46.47 o 9 0 0 869.19 873.39 38.22 o 10 0 0 3111.97 3140.04 76.06 o 11 0 0 136.10 132.57 30.59 o 1 1 0 1.93 19.47 2.91 o 2 1 0 820.52 824.80 12.71 o 3 1 0 1254.45 1330.50 16.90 o 4 1 0 112.90 116.94 5.33 o 5 1 0 578.75 627.02 10.96 o 6 1 0 434.83 447.07 10.88 o 7 1 0 187.21 191.69 9.81 o 8 1 0 192.06 208.66 19.19 o 9 1 0 44.77 69.02 15.22 o 10 1 0 56.04 65.38 18.16 o 11 1 0 0.97 5.77 19.46 o 0 2 0 24578.23 23719.32 296.19 o 1 2 0 910.38 1041.33 13.01 o 2 2 0 8969.06 9538.93 87.93 o 3 2 0 6057.18 6340.53 60.54 o 4 2 0 114.14 144.13 10.89 o 5 2 0 2626.88 2624.60 29.68 o 6 2 0 672.75 653.97 14.07 o 7 2 0 3009.16 2994.46 35.72 o 8 2 0 657.33 627.73 26.01 o 9 2 0 6.01 1.45 14.39 o 10 2 0 1048.22 1025.35 41.65 o 1 3 0 239.12 241.74 5.08 o 2 3 0 1947.53 2041.98 21.98 o 3 3 0 2782.05 2962.41 31.38 o 4 3 0 1003.87 988.30 15.30 o 5 3 0 1957.66 1997.59 27.25 o 6 3 0 1314.56 1311.50 20.35 o 7 3 0 1759.38 1754.47 25.59 o 8 3 0 467.38 486.60 27.21 o 9 3 0 496.88 496.71 22.61 o 10 3 0 339.32 325.47 22.72 o 0 4 0 8043.96 7945.73 103.36 o 1 4 0 2907.67 2993.53 54.93 o 2 4 0 17.83 31.14 4.25 o 3 4 0 7014.37 6808.51 65.65 o 4 4 0 5764.55 5730.51 64.50 o 5 4 0 7.74 17.29 7.17 o 6 4 0 4483.74 4392.08 52.33 o 7 4 0 6036.16 6036.11 63.87 o 8 4 0 338.32 356.99 18.52 o 9 4 0 742.49 731.80 26.12 o 10 4 0 2509.88 2605.88 57.15 o 1 5 0 20.94 10.62 4.09 o 2 5 0 1.29 22.51 17.14 o 3 5 0 400.32 395.20 12.19 o 4 5 0 280.39 269.96 9.52 o 5 5 0 564.33 558.38 16.00 o 6 5 0 405.36 418.35 16.70 o 7 5 0 6.40 3.33 10.77 o 8 5 0 333.36 339.30 28.26 o 9 5 0 12.54 25.61 19.19 o 10 5 0 7.88 31.52 29.88 o 0 6 0 5361.69 5464.37 75.39 o 1 6 0 86.08 103.27 7.20 o 2 6 0 583.94 551.16 13.85 o 3 6 0 3837.51 3730.35 43.42 o 4 6 0 1418.92 1391.62 24.29 o 5 6 0 355.76 366.49 16.55 o 6 6 0 1506.84 1490.10 30.34 o 7 6 0 1881.95 1883.20 36.19 o 8 6 0 14.38 -14.23 17.09 o 9 6 0 120.28 79.43 21.36 o 1 7 0 95.09 96.65 6.84 o 2 7 0 124.64 124.70 7.87 o 3 7 0 577.22 581.65 13.72 o 4 7 0 786.74 825.54 17.93 o 5 7 0 1253.65 1215.82 27.46 o 6 7 0 385.41 351.65 17.87 o 7 7 0 393.01 401.27 20.04 o 8 7 0 293.45 285.88 19.98 o 9 7 0 80.88 151.23 46.04 o 0 8 0 10179.83 9982.76 133.84 o 1 8 0 4333.09 4334.15 45.74 o 2 8 0 881.89 821.36 34.65 o 3 8 0 7764.95 7538.11 83.21 o 4 8 0 3260.21 3264.36 43.95 o 5 8 0 142.20 158.36 13.50 o 6 8 0 1387.49 1398.90 37.10 o 7 8 0 1544.56 1589.55 106.83 o 8 8 0 32.34 47.52 20.52 o 9 8 0 58.27 62.39 31.01 o 1 9 0 46.00 36.00 8.61 o 2 9 0 13.04 24.45 8.84 o 3 9 0 138.31 165.47 17.08 o 4 9 0 70.03 76.77 12.67 o 5 9 0 2.07 -4.06 14.22 o 6 9 0 238.85 273.06 51.63 o 7 9 0 62.91 59.04 25.62 o 8 9 0 18.79 43.96 22.54 o 0 10 0 8675.31 8670.22 185.08 o 1 10 0 3982.53 3916.85 73.90 o 2 10 0 2605.83 2719.30 39.50 o 3 10 0 5572.52 5557.91 75.28 o 4 10 0 3678.55 3642.10 56.47 o 5 10 0 637.49 588.32 24.74 o 6 10 0 1569.34 1508.49 53.98 o 7 10 0 1294.05 1230.98 102.04 o 1 11 0 0.94 12.52 13.53 o 2 11 0 91.92 102.53 19.11 o 3 11 0 107.27 81.85 17.23 o 4 11 0 99.68 136.30 18.46 o 5 11 0 25.47 17.63 17.79 o 6 11 0 189.87 222.69 32.15 o 0 12 0 6.78 36.80 33.08 o 1 12 0 409.82 451.12 42.74 o 2 12 0 322.03 302.42 31.34 o 3 12 0 3.24 15.61 17.07 o 4 12 0 9.18 24.53 19.69 o 5 12 0 98.32 56.21 28.51 o 1 13 0 18.34 17.13 27.35 o 2 13 0 37.62 27.70 28.76 o 3 13 0 28.44 10.35 27.50 o -11 1 1 751.12 833.42 30.94 o -10 1 1 2996.74 2848.27 49.53 o -9 1 1 748.59 748.24 25.45 o -8 1 1 1673.59 1685.67 32.27 o -7 1 1 10029.00 10024.36 90.41 o -6 1 1 10894.11 11143.84 98.55 o -5 1 1 4238.38 4279.89 43.70 o -4 1 1 31225.24 30763.68 304.72 o -3 1 1 44626.93 42217.61 377.76 o -2 1 1 9202.86 9092.22 83.01 o -1 1 1 18740.96 18538.16 143.58 o 0 1 1 36584.36 33666.36 327.76 o 1 1 1 28175.54 26616.67 237.34 o 2 1 1 1013.92 1024.50 12.04 o 3 1 1 29543.54 28972.00 261.75 o 4 1 1 8519.48 8887.76 84.03 o 5 1 1 813.33 806.99 14.43 o 6 1 1 2366.73 2319.47 25.75 o 7 1 1 3954.79 4104.57 57.57 o 8 1 1 286.59 289.45 17.19 o 9 1 1 146.34 137.87 17.46 o 10 1 1 1485.72 1522.13 37.10 o -11 2 1 64.21 54.45 19.53 o -10 2 1 283.46 296.36 21.41 o -9 2 1 275.21 269.06 17.85 o -8 2 1 13.97 20.19 12.31 o -7 2 1 1090.89 1049.59 17.23 o -6 2 1 148.77 168.31 8.44 o -5 2 1 13.39 25.67 5.95 o -4 2 1 61.79 72.03 5.08 o -3 2 1 547.68 591.81 10.34 o -2 2 1 3437.21 3469.85 37.26 o -1 2 1 6291.19 6618.73 60.46 o 0 2 1 214.75 252.80 13.22 o 1 2 1 11279.94 11318.00 94.08 o 2 2 1 5944.07 5983.81 70.04 o 3 2 1 1197.38 1196.55 32.33 o 4 2 1 3555.71 3763.24 38.88 o 5 2 1 1313.41 1271.76 18.18 o 6 2 1 563.35 583.47 12.15 o 7 2 1 25.37 35.72 11.49 o 8 2 1 69.54 46.13 21.01 o 9 2 1 14.95 11.67 15.02 o 10 2 1 18.32 4.81 18.02 o -10 3 1 1069.20 1073.86 32.89 o -9 3 1 98.14 105.66 15.63 o -8 3 1 376.08 365.78 13.87 o -7 3 1 711.10 734.06 16.64 o -6 3 1 51.76 74.57 8.20 o -5 3 1 4642.21 4548.25 47.31 o -4 3 1 260.56 253.16 8.82 o -3 3 1 3044.04 3049.48 39.06 o -2 3 1 10503.52 10877.13 92.31 o -1 3 1 4137.91 4373.63 41.41 o 0 3 1 14364.37 14354.69 142.21 o 1 3 1 3409.01 3719.04 35.77 o 2 3 1 268.38 329.89 20.11 o 3 3 1 8670.65 8658.73 90.06 o 4 3 1 3147.87 3225.73 38.24 o 5 3 1 630.63 680.33 14.48 o 6 3 1 2676.09 2709.56 33.86 o 7 3 1 4807.15 4948.37 67.84 o 8 3 1 18.33 15.37 13.62 o 9 3 1 488.99 484.43 23.72 o 10 3 1 2188.80 2240.46 46.19 o -10 4 1 13.99 15.92 20.49 o -9 4 1 1.08 16.72 17.64 o -8 4 1 28.46 7.43 11.10 o -7 4 1 6.09 23.76 10.79 o -6 4 1 7.37 22.01 9.67 o -5 4 1 154.20 158.02 9.55 o -4 4 1 871.55 888.19 19.11 o -3 4 1 848.67 867.89 12.10 o -2 4 1 1456.27 1532.92 18.24 o -1 4 1 6336.57 6667.90 62.60 o 0 4 1 669.47 718.76 12.42 o 1 4 1 2212.90 2334.03 25.59 o 2 4 1 4449.43 4679.89 55.89 o 3 4 1 3328.86 3325.59 32.59 o 4 4 1 1689.16 1748.77 43.49 o 5 4 1 1447.89 1418.99 22.86 o 6 4 1 1750.56 1759.75 34.36 o 7 4 1 17.81 9.54 9.25 o 8 4 1 512.58 474.34 20.68 o 9 4 1 154.01 150.77 18.52 o 10 4 1 54.58 36.96 19.35 o -10 5 1 1815.02 1988.71 60.57 o -9 5 1 270.10 267.76 22.76 o -8 5 1 12.24 4.62 11.97 o -7 5 1 5050.29 5091.13 68.63 o -6 5 1 1484.19 1478.78 27.64 o -5 5 1 21.51 20.78 7.69 o -4 5 1 5388.77 5333.15 50.25 o -3 5 1 13370.44 13369.18 124.23 o -2 5 1 3.59 13.95 4.55 o -1 5 1 6846.86 7105.44 67.40 o 0 5 1 22295.95 22194.99 198.43 o 1 5 1 5033.77 5095.60 49.41 o 2 5 1 5521.84 5592.12 74.85 o 3 5 1 21937.43 21510.38 237.16 o 4 5 1 11367.43 11243.62 128.95 o 5 5 1 2490.25 2515.80 50.16 o 6 5 1 7435.00 7412.47 75.95 o 7 5 1 8389.18 8324.03 122.90 o 8 5 1 1194.86 1231.58 31.35 o 9 5 1 1328.27 1435.17 40.93 o 10 5 1 2469.65 2566.80 105.92 o -10 6 1 25.11 18.79 54.27 o -9 6 1 3.09 17.54 44.82 o -8 6 1 93.70 81.52 12.91 o -7 6 1 17.76 12.81 11.78 o -6 6 1 510.69 501.51 22.93 o -5 6 1 413.65 404.66 13.47 o -4 6 1 187.06 160.26 8.03 o -3 6 1 3663.83 3695.24 39.95 o -2 6 1 3663.19 3594.84 38.22 o -1 6 1 3170.65 3105.22 39.20 o 0 6 1 10490.88 10815.17 99.97 o 1 6 1 9806.08 9858.36 91.88 o 2 6 1 7509.51 7249.34 70.01 o 3 6 1 4908.39 4842.77 49.72 o 4 6 1 5792.45 5835.09 64.10 o 5 6 1 3089.31 3105.73 43.94 o 6 6 1 1505.47 1557.34 29.03 o 7 6 1 1526.49 1512.65 32.23 o 8 6 1 620.64 634.76 28.90 o 9 6 1 135.39 130.72 22.51 o -9 7 1 25.20 54.35 30.04 o -8 7 1 42.41 65.91 19.96 o -7 7 1 1464.99 1486.45 33.84 o -6 7 1 196.19 215.48 14.58 o -5 7 1 352.53 360.34 15.39 o -4 7 1 1144.78 1128.74 22.74 o -3 7 1 1247.40 1249.18 19.45 o -2 7 1 503.17 476.83 12.85 o -1 7 1 6.32 2.94 5.90 o 0 7 1 2828.24 2795.96 31.23 o 1 7 1 204.24 200.32 10.00 o 2 7 1 389.75 400.01 12.37 o 3 7 1 1208.96 1229.78 22.95 o 4 7 1 262.58 260.77 10.75 o 5 7 1 876.72 892.41 23.40 o 6 7 1 409.38 424.67 27.74 o 7 7 1 421.20 415.10 23.22 o 8 7 1 91.52 101.15 21.07 o 9 7 1 15.97 27.98 33.76 o -9 8 1 7.39 -22.82 45.71 o -8 8 1 199.55 234.03 32.02 o -7 8 1 105.73 147.32 24.29 o -6 8 1 6.93 14.30 17.61 o -5 8 1 135.00 134.22 15.05 o -4 8 1 541.03 533.02 19.26 o -3 8 1 21.82 18.91 10.48 o -2 8 1 180.48 174.38 8.01 o -1 8 1 535.99 539.30 13.65 o 0 8 1 12.89 9.17 7.06 o 1 8 1 4.11 13.84 7.09 o 2 8 1 309.41 326.42 12.48 o 3 8 1 42.11 42.38 8.59 o 4 8 1 95.80 85.87 11.83 o 5 8 1 140.99 156.62 14.97 o 6 8 1 71.31 111.82 18.33 o 7 8 1 108.17 125.25 19.11 o 8 8 1 7.62 19.80 28.33 o -8 9 1 982.57 971.04 46.91 o -7 9 1 4437.91 4405.99 176.56 o -6 9 1 4099.16 4231.71 74.51 o -5 9 1 3062.30 3044.87 58.83 o -4 9 1 8488.22 8201.74 103.09 o -3 9 1 11757.83 11633.40 166.94 o -2 9 1 5676.04 5604.09 77.20 o -1 9 1 7304.11 7262.82 72.18 o 0 9 1 15345.41 15154.12 141.00 o 1 9 1 4306.26 4344.48 47.12 o 2 9 1 2282.80 2239.48 29.63 o 3 9 1 6981.02 7056.39 80.41 o 4 9 1 2357.95 2360.63 38.00 o 5 9 1 199.56 205.58 17.12 o 6 9 1 1550.79 1536.88 74.88 o 7 9 1 937.22 999.48 45.81 o 8 9 1 6.37 7.27 40.66 o -7 10 1 42.53 43.49 27.14 o -6 10 1 251.85 263.09 25.30 o -5 10 1 30.79 22.58 16.06 o -4 10 1 7.32 -9.33 14.92 o -3 10 1 131.36 138.59 23.44 o -2 10 1 12.57 12.91 8.22 o -1 10 1 126.64 135.51 14.15 o 0 10 1 9.18 12.87 10.27 o 1 10 1 10.38 10.60 8.66 o 2 10 1 347.04 361.33 16.14 o 3 10 1 66.89 74.07 12.79 o 4 10 1 0.35 4.63 14.82 o 5 10 1 120.21 150.78 48.65 o 6 10 1 7.53 11.08 25.32 o 7 10 1 0.05 11.92 26.66 o -6 11 1 57.49 74.56 22.99 o -5 11 1 29.70 16.78 17.01 o -4 11 1 237.15 239.59 19.89 o -3 11 1 230.01 232.05 23.66 o -2 11 1 44.34 30.88 14.57 o -1 11 1 110.51 96.03 15.33 o 0 11 1 521.34 528.89 33.00 o 1 11 1 4.74 20.03 22.43 o 2 11 1 20.22 10.64 14.48 o 3 11 1 651.79 650.61 38.22 o 4 11 1 41.78 55.13 20.18 o 5 11 1 9.17 18.59 25.02 o 6 11 1 233.43 218.47 30.66 o -5 12 1 26.16 50.39 21.01 o -4 12 1 49.13 41.07 18.69 o -3 12 1 14.05 21.90 13.84 o -2 12 1 175.50 159.56 18.69 o -1 12 1 239.92 217.26 34.11 o 0 12 1 250.14 297.70 30.26 o 1 12 1 144.25 122.27 27.42 o 2 12 1 362.71 356.24 31.32 o 3 12 1 362.41 409.48 23.04 o 4 12 1 61.85 95.77 22.17 o 5 12 1 181.46 192.84 31.40 o -3 13 1 135.72 103.42 30.22 o -2 13 1 7.98 23.49 27.02 o -1 13 1 210.58 216.80 31.49 o 0 13 1 529.64 490.45 38.09 o 1 13 1 165.31 140.32 38.16 o 2 13 1 160.79 165.21 29.86 o 3 13 1 849.53 920.86 47.28 o -11 0 2 1278.27 1311.42 50.92 o -10 0 2 5852.14 6112.21 119.01 o -9 0 2 1722.09 1687.34 47.48 o -8 0 2 4531.26 4599.73 72.59 o -7 0 2 20532.55 20364.33 231.43 o -6 0 2 10936.23 10767.37 125.24 o -5 0 2 3482.91 3523.71 44.91 o -4 0 2 32511.18 31644.42 389.90 o -3 0 2 29413.50 28747.54 359.26 o -2 0 2 9233.77 9110.00 107.89 o -1 0 2 19376.19 18643.30 232.55 o 0 0 2 19949.98 19247.32 294.34 o 1 0 2 362.80 313.91 9.73 o 2 0 2 56.17 46.22 6.32 o 3 0 2 2519.29 2438.32 30.30 o 4 0 2 3119.30 3399.61 43.01 o 5 0 2 1351.49 1334.20 20.60 o 6 0 2 1632.89 1712.60 74.78 o 7 0 2 1012.79 1083.02 37.06 o 8 0 2 318.04 313.31 25.34 o 9 0 2 60.04 98.80 23.19 o 10 0 2 1181.02 1179.21 48.06 o -11 1 2 63.84 42.76 18.67 o -10 1 2 35.90 28.29 16.38 o -9 1 2 120.27 131.62 15.44 o -8 1 2 286.08 282.08 11.77 o -7 1 2 22.00 19.38 7.15 o -6 1 2 485.99 455.50 11.08 o -5 1 2 129.53 138.05 7.27 o -4 1 2 34.92 40.23 4.32 o -3 1 2 637.04 664.52 9.54 o -2 1 2 439.22 456.10 6.98 o -1 1 2 2093.37 2182.20 18.89 o 0 1 2 520.06 543.14 7.25 o 1 1 2 5682.92 5950.47 55.24 o 2 1 2 2246.59 2289.00 26.05 o 3 1 2 1247.42 1274.56 15.83 o 4 1 2 3646.02 3757.82 35.49 o 5 1 2 2169.79 2140.67 23.10 o 6 1 2 1174.08 1171.11 18.26 o 7 1 2 1558.48 1519.14 48.07 o 8 1 2 810.39 802.77 24.92 o 9 1 2 590.42 589.09 24.29 o 10 1 2 324.06 327.80 23.78 o -11 2 2 181.60 126.64 23.84 o -10 2 2 1461.67 1451.27 41.33 o -9 2 2 11.84 8.33 14.88 o -8 2 2 5.11 6.98 8.51 o -7 2 2 6101.67 6134.20 58.46 o -6 2 2 59.94 77.99 15.39 o -5 2 2 1243.78 1258.17 17.70 o -4 2 2 6479.08 6582.01 69.28 o -3 2 2 4494.62 4413.51 43.14 o -2 2 2 2821.94 3042.55 33.41 o -1 2 2 10612.17 10553.73 117.90 o 0 2 2 3570.10 3666.53 41.84 o 1 2 2 119.53 122.95 3.85 o 2 2 2 696.00 840.00 11.16 o 3 2 2 9192.69 9103.77 93.36 o 4 2 2 1266.78 1374.37 21.15 o 5 2 2 208.83 195.45 6.61 o 6 2 2 3448.18 3401.54 38.28 o 7 2 2 1710.05 1775.61 33.28 o 8 2 2 40.66 32.59 15.15 o 9 2 2 301.25 303.60 28.17 o 10 2 2 1359.22 1274.39 35.16 o -11 3 2 12.47 7.19 19.14 o -10 3 2 83.81 92.91 20.87 o -9 3 2 99.84 85.54 16.98 o -8 3 2 439.23 487.73 16.61 o -7 3 2 3254.79 3312.85 47.03 o -6 3 2 1549.37 1583.85 24.52 o -5 3 2 6402.56 6357.31 69.21 o -4 3 2 10046.55 9995.26 94.48 o -3 3 2 9022.23 8982.63 84.30 o -2 3 2 20384.96 19877.96 225.45 o -1 3 2 15330.19 15510.16 139.92 o 0 3 2 33272.18 32742.03 359.81 o 1 3 2 12435.13 12675.13 181.92 o 2 3 2 9373.54 9617.31 88.40 o 3 3 2 8408.17 8501.23 79.80 o 4 3 2 2003.39 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