#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:08:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181145 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222469.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_2222469_Fobs loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Bis[4-(dimethylamino)pyridinium] hexakis[bromido/chlorido(0.78/0.22)]stannate(IV) ; _journal_coeditor_code TK2458 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m715 _journal_volume 65 _journal_year 2009 _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 107.109 _cell_angle_gamma 90.000 _cell_length_a 8.4530 _cell_length_b 11.9036 _cell_length_c 11.9093 _exptl_crystal_F_000 739.94 _reflns_d_resolution_high 0.7696 _cod_data_source_file tk2458Isup2.hkl _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 316.62 _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 37908.70 40461.24 725.88 o 2 0 0 12235.29 12591.22 228.75 o 3 0 0 48070.15 49458.70 1345.94 o 4 0 0 10076.40 10360.38 237.80 o 5 0 0 230.49 277.62 31.56 o 6 0 0 7261.51 7315.65 207.69 o 7 0 0 8000.31 7835.14 187.85 o 8 0 0 11.43 12.84 43.23 o 9 0 0 3845.61 3812.61 158.15 o 10 0 0 8163.22 8272.06 353.04 o 1 1 0 211.19 241.75 12.14 o 2 1 0 329.51 396.17 12.36 o 3 1 0 9765.71 10330.12 159.67 o 4 1 0 628.51 682.36 24.44 o 5 1 0 716.80 733.87 26.12 o 6 1 0 25.35 42.99 16.72 o 7 1 0 2259.44 2166.15 57.85 o 8 1 0 1345.51 1460.46 60.65 o 9 1 0 965.65 1009.92 49.84 o 10 1 0 293.67 344.89 49.70 o 0 2 0 24711.75 27612.88 607.19 o 1 2 0 1559.41 1362.39 25.16 o 2 2 0 10901.71 11300.51 163.15 o 3 2 0 26721.16 26362.10 373.91 o 4 2 0 9167.12 9195.46 136.56 o 5 2 0 36.04 46.31 18.06 o 6 2 0 11457.87 11359.03 192.93 o 7 2 0 6590.61 6622.30 108.43 o 8 2 0 37.35 27.89 25.78 o 9 2 0 1923.88 1921.75 73.69 o 10 2 0 2053.48 2137.27 134.81 o 1 3 0 8146.82 8041.42 115.28 o 2 3 0 15.80 26.38 7.62 o 3 3 0 1136.61 1200.01 26.15 o 4 3 0 759.03 709.62 23.78 o 5 3 0 20.07 31.92 18.32 o 6 3 0 701.58 688.69 31.80 o 7 3 0 995.76 1029.78 35.49 o 8 3 0 959.78 1014.29 38.66 o 9 3 0 224.52 227.03 44.02 o 10 3 0 152.90 139.58 61.63 o 0 4 0 98.02 194.83 33.13 o 1 4 0 9911.46 10429.33 138.06 o 2 4 0 4875.86 4861.35 136.94 o 3 4 0 4098.87 4052.79 65.18 o 4 4 0 3797.79 3817.77 71.54 o 5 4 0 74.63 118.34 20.18 o 6 4 0 3155.70 3136.14 69.64 o 7 4 0 1161.02 1124.12 39.00 o 8 4 0 9.28 -3.74 27.62 o 9 4 0 515.51 590.21 56.06 o 10 4 0 788.65 688.47 73.21 o 1 5 0 11029.62 10674.80 259.81 o 2 5 0 16.65 28.26 8.54 o 3 5 0 800.08 812.31 23.88 o 4 5 0 7013.27 6764.19 105.50 o 5 5 0 316.34 321.44 27.51 o 6 5 0 2766.24 2688.78 64.56 o 7 5 0 51.28 38.97 25.73 o 8 5 0 450.38 443.92 37.84 o 9 5 0 4557.48 4532.36 102.39 o 0 6 0 33541.09 34347.20 802.46 o 1 6 0 22067.21 21766.31 262.76 o 2 6 0 16134.83 15706.72 248.87 o 3 6 0 9344.83 8944.86 148.75 o 4 6 0 1707.49 1674.60 38.17 o 5 6 0 721.14 701.92 35.52 o 6 6 0 25.77 5.34 25.57 o 7 6 0 635.14 627.58 37.60 o 8 6 0 680.93 696.84 43.18 o 9 6 0 2035.78 2071.44 100.85 o 1 7 0 102.04 74.18 14.17 o 2 7 0 7675.89 7324.78 128.10 o 3 7 0 7628.81 7569.86 129.09 o 4 7 0 484.94 525.45 26.55 o 5 7 0 605.51 547.68 53.66 o 6 7 0 1492.32 1521.70 45.76 o 7 7 0 1329.46 1336.98 52.46 o 8 7 0 161.24 146.44 43.73 o 9 7 0 314.56 316.80 52.66 o 0 8 0 4248.73 4312.99 90.81 o 1 8 0 11840.28 12063.35 194.77 o 2 8 0 12085.60 11632.85 161.39 o 3 8 0 3992.37 3973.54 76.52 o 4 8 0 7381.69 7471.77 131.04 o 5 8 0 10270.41 9958.03 197.12 o 6 8 0 5080.14 5171.13 118.25 o 7 8 0 2567.05 2606.61 82.36 o 8 8 0 4241.21 4111.43 110.98 o 1 9 0 706.08 665.22 21.77 o 2 9 0 1456.90 1446.43 34.11 o 3 9 0 399.32 384.06 27.39 o 4 9 0 1037.84 977.67 39.21 o 5 9 0 122.05 97.09 21.07 o 6 9 0 184.21 203.53 40.01 o 7 9 0 1123.57 1190.02 83.20 o 8 9 0 314.78 258.85 52.48 o 0 10 0 3232.43 3284.91 69.17 o 1 10 0 26.09 11.39 17.75 o 2 10 0 419.16 434.75 26.71 o 3 10 0 336.89 309.25 30.10 o 4 10 0 740.46 824.44 48.67 o 5 10 0 4900.43 4794.70 163.47 o 6 10 0 830.21 727.07 51.66 o 7 10 0 258.23 320.26 51.35 o 8 10 0 1901.12 2080.59 165.06 o 1 11 0 1535.40 1601.10 37.70 o 2 11 0 794.48 763.83 32.54 o 3 11 0 2098.54 2067.21 57.89 o 4 11 0 2111.05 2137.71 71.40 o 5 11 0 14.81 -26.60 39.67 o 6 11 0 134.95 83.53 45.07 o 7 11 0 9.02 27.36 50.35 o 0 12 0 472.62 485.16 53.44 o 1 12 0 3128.19 3213.79 91.53 o 2 12 0 2164.62 2123.46 54.69 o 3 12 0 159.05 162.00 38.68 o 4 12 0 50.67 -5.94 39.83 o 5 12 0 295.59 329.94 53.59 o 6 12 0 664.65 788.10 59.54 o 1 13 0 271.61 152.61 33.25 o 2 13 0 616.93 667.31 47.76 o 3 13 0 387.39 357.45 45.69 o 4 13 0 453.58 322.86 49.10 o 5 13 0 492.04 471.05 55.56 o 0 14 0 1882.97 1521.77 154.35 o 1 14 0 3061.59 2793.62 126.83 o 2 14 0 4009.46 3961.19 94.61 o 3 14 0 1024.64 859.43 98.90 o 4 14 0 2393.90 2579.19 108.04 o 1 15 0 345.90 324.98 93.73 o 2 15 0 35.99 31.21 43.64 o -10 1 1 5319.67 5498.57 198.33 o -9 1 1 1201.22 1210.28 81.09 o -8 1 1 49.62 73.58 30.16 o -7 1 1 6066.08 6002.29 112.09 o -6 1 1 7560.66 7361.47 129.58 o -5 1 1 64.48 63.47 22.67 o -4 1 1 19798.03 19596.19 313.28 o -3 1 1 65115.41 61912.28 1120.13 o -2 1 1 17449.00 16945.47 235.77 o -1 1 1 14885.15 15536.82 247.40 o 0 1 1 28265.87 29449.00 527.80 o 1 1 1 14464.30 14936.83 468.21 o 2 1 1 1594.75 1539.13 24.18 o 3 1 1 20753.38 21113.89 250.37 o 4 1 1 2692.49 2795.68 39.95 o 5 1 1 1837.99 1866.54 35.43 o 6 1 1 6321.73 6279.26 100.19 o 7 1 1 5122.44 5228.48 100.82 o 8 1 1 12.44 27.10 37.02 o 9 1 1 2218.22 2118.61 70.51 o 10 1 1 5755.55 5890.00 240.41 o -10 2 1 251.12 273.42 52.15 o -9 2 1 908.79 849.33 68.64 o -8 2 1 1.42 27.66 29.37 o -7 2 1 473.20 473.56 31.29 o -6 2 1 9507.72 9120.65 156.41 o -5 2 1 5393.07 5038.54 90.89 o -4 2 1 3665.32 3595.49 65.85 o -3 2 1 20775.44 21090.85 300.87 o -2 2 1 40800.19 40675.76 576.25 o -1 2 1 788.93 869.46 16.49 o 0 2 1 112.69 133.75 12.28 o 1 2 1 120.36 138.19 6.33 o 2 2 1 7977.95 8232.05 120.90 o 3 2 1 1328.54 1385.82 31.91 o 4 2 1 9748.34 9937.98 134.35 o 5 2 1 4820.25 4947.26 74.25 o 6 2 1 3849.79 3787.06 62.89 o 7 2 1 7993.90 7993.09 143.61 o 8 2 1 2802.92 2830.45 84.63 o 9 2 1 5.27 -21.04 42.29 o 10 2 1 1066.80 1042.30 59.19 o -10 3 1 2450.34 2636.48 96.12 o -9 3 1 935.98 969.74 57.36 o -8 3 1 278.48 297.54 33.51 o -7 3 1 9253.52 9064.31 158.89 o -6 3 1 6243.30 5896.29 108.24 o -5 3 1 142.98 152.07 18.64 o -4 3 1 273.48 354.46 18.30 o -3 3 1 127.03 125.97 12.12 o -2 3 1 4063.19 4528.75 76.13 o -1 3 1 9771.17 11335.05 163.74 o 0 3 1 8916.41 8705.09 234.79 o 1 3 1 79.02 123.06 6.97 o 2 3 1 3472.30 3366.61 48.48 o 3 3 1 25785.42 25441.67 362.30 o 4 3 1 10186.12 9871.07 161.95 o 5 3 1 3760.13 3733.34 59.96 o 6 3 1 9040.03 8993.46 127.49 o 7 3 1 5586.99 5592.29 97.31 o 8 3 1 419.13 414.29 35.05 o 9 3 1 92.67 96.04 44.68 o 10 3 1 1145.15 1193.42 113.13 o -10 4 1 36.24 36.68 49.93 o -9 4 1 1936.95 1824.11 62.59 o -8 4 1 194.66 143.38 38.19 o -7 4 1 2689.85 2535.67 63.46 o -6 4 1 516.99 580.47 29.60 o -5 4 1 2904.48 2881.94 60.28 o -4 4 1 28263.73 27527.62 442.84 o -3 4 1 867.94 934.14 26.96 o -2 4 1 150.12 183.64 9.80 o -1 4 1 4017.79 4410.16 70.88 o 0 4 1 2420.24 2611.93 53.93 o 1 4 1 13302.88 13714.66 179.65 o 2 4 1 265.60 309.73 22.15 o 3 4 1 27.86 37.09 10.47 o 4 4 1 3845.65 3931.99 65.93 o 5 4 1 3804.80 3884.67 68.09 o 6 4 1 6381.29 6406.26 96.25 o 7 4 1 165.58 150.67 26.92 o 8 4 1 1489.86 1414.86 48.88 o 9 4 1 2130.62 2085.25 98.42 o -10 5 1 565.08 596.14 62.27 o -9 5 1 455.18 433.99 41.94 o -8 5 1 33.28 15.38 36.64 o -7 5 1 836.27 833.89 38.71 o -6 5 1 3013.67 3029.03 67.34 o -5 5 1 114.07 128.17 19.01 o -4 5 1 673.49 781.07 63.74 o -3 5 1 6219.20 6008.58 104.16 o -2 5 1 2753.66 2731.16 41.75 o -1 5 1 12666.14 13512.17 193.57 o 0 5 1 9826.02 9861.66 130.50 o 1 5 1 3342.03 3343.24 49.23 o 2 5 1 506.10 491.84 16.25 o 3 5 1 2592.59 2377.13 40.18 o 4 5 1 509.81 535.65 21.68 o 5 5 1 34.22 46.20 16.12 o 6 5 1 4262.48 4240.11 77.26 o 7 5 1 2356.77 2407.02 68.74 o 8 5 1 596.94 588.54 48.37 o 9 5 1 1599.59 1782.39 76.59 o -9 6 1 922.75 891.33 50.04 o -8 6 1 1357.02 1258.73 60.30 o -7 6 1 3218.14 3164.68 87.04 o -6 6 1 1454.93 1371.56 45.61 o -5 6 1 1214.28 1148.12 39.54 o -4 6 1 12182.74 12303.79 205.64 o -3 6 1 168.91 188.73 18.46 o -2 6 1 112.61 151.85 11.87 o -1 6 1 22322.37 23137.88 333.47 o 0 6 1 476.00 469.08 14.77 o 1 6 1 1800.40 1801.85 33.20 o 2 6 1 8423.46 8256.10 113.16 o 3 6 1 4420.13 4341.21 65.30 o 4 6 1 276.88 265.08 17.74 o 5 6 1 7577.33 7507.84 119.33 o 6 6 1 4888.91 4599.97 101.47 o 7 6 1 54.21 60.21 24.40 o 8 6 1 350.06 312.87 45.91 o 9 6 1 3199.20 3229.98 100.61 o -9 7 1 1626.08 1556.17 62.05 o -8 7 1 694.89 713.35 44.89 o -7 7 1 588.91 630.58 45.43 o -6 7 1 4758.64 4713.26 110.28 o -5 7 1 5722.87 5524.46 104.25 o -4 7 1 8651.22 8300.84 144.58 o -3 7 1 12713.45 12270.05 164.86 o -2 7 1 23408.37 23778.58 311.61 o -1 7 1 19506.48 19597.51 283.82 o 0 7 1 12101.46 12838.21 170.37 o 1 7 1 7360.65 7152.68 107.54 o 2 7 1 4796.52 4646.41 84.26 o 3 7 1 2120.85 2030.35 39.09 o 4 7 1 244.28 248.75 19.37 o 5 7 1 576.52 598.57 28.65 o 6 7 1 1219.88 1168.75 39.51 o 7 7 1 857.32 881.02 63.34 o 8 7 1 2332.73 2331.81 87.43 o 9 7 1 1888.26 1975.80 96.85 o -9 8 1 638.69 741.89 65.27 o -8 8 1 219.36 102.85 39.19 o -7 8 1 5.54 -19.81 38.71 o -6 8 1 5991.27 5916.83 115.17 o -5 8 1 4859.89 4851.01 96.06 o -4 8 1 497.00 531.61 35.81 o -3 8 1 8135.25 8118.86 113.55 o -2 8 1 2927.79 3019.32 50.24 o -1 8 1 4026.57 4234.59 92.45 o 0 8 1 155.32 173.37 15.37 o 1 8 1 393.22 462.04 19.20 o 2 8 1 5597.50 5623.31 75.83 o 3 8 1 147.40 147.19 17.59 o 4 8 1 2443.18 2496.60 48.46 o 5 8 1 488.06 492.63 29.35 o 6 8 1 136.64 152.90 36.41 o 7 8 1 5947.74 5967.27 137.77 o 8 8 1 952.89 838.59 59.49 o -8 9 1 3463.93 3377.15 127.75 o -7 9 1 2045.92 2097.71 67.59 o -6 9 1 3252.39 3312.73 79.50 o -5 9 1 6723.03 6583.81 124.33 o -4 9 1 307.60 327.67 29.63 o -3 9 1 23.94 32.42 23.62 o -2 9 1 619.34 589.81 22.75 o -1 9 1 68.90 76.90 17.77 o 0 9 1 214.14 228.02 17.75 o 1 9 1 2000.45 2019.09 40.37 o 2 9 1 10274.49 9909.22 166.11 o 3 9 1 5840.25 5823.26 88.07 o 4 9 1 6052.85 5936.48 91.03 o 5 9 1 8216.17 7988.98 143.68 o 6 9 1 1331.64 1310.89 59.40 o 7 9 1 379.92 440.90 50.01 o 8 9 1 821.03 755.78 60.62 o -8 10 1 122.82 80.69 51.73 o -7 10 1 125.23 207.83 47.83 o -6 10 1 207.24 200.54 36.13 o -5 10 1 47.09 32.85 30.68 o -4 10 1 408.45 458.05 34.24 o -3 10 1 612.08 607.50 34.49 o -2 10 1 1419.83 1474.96 37.38 o -1 10 1 278.17 261.54 21.93 o 0 10 1 4560.65 4747.31 67.73 o 1 10 1 6792.84 6912.94 93.83 o 2 10 1 1787.32 1740.68 40.11 o 3 10 1 1203.25 1170.19 35.35 o 4 10 1 3571.80 3587.93 78.88 o 5 10 1 3.94 21.87 36.82 o 6 10 1 48.45 -11.16 41.51 o 7 10 1 100.08 50.14 47.45 o -7 11 1 123.92 105.49 65.61 o -6 11 1 8.49 -17.11 44.17 o -5 11 1 977.56 924.15 46.32 o -4 11 1 9.52 -29.69 30.36 o -3 11 1 30.50 6.29 29.20 o -2 11 1 3053.53 3129.37 63.79 o -1 11 1 1182.56 1146.14 41.59 o 0 11 1 107.56 96.22 19.24 o 1 11 1 960.73 905.84 39.37 o 2 11 1 2276.69 2228.06 47.76 o 3 11 1 36.79 27.97 29.54 o 4 11 1 328.65 374.16 42.32 o 5 11 1 1837.46 1866.42 72.63 o 6 11 1 189.34 147.50 47.50 o 7 11 1 167.28 134.91 53.00 o -6 12 1 396.59 361.70 53.03 o -5 12 1 620.58 585.38 52.07 o -4 12 1 1027.39 1059.79 43.64 o -3 12 1 516.84 562.22 49.96 o -2 12 1 651.11 576.62 35.52 o -1 12 1 223.87 259.95 25.64 o 0 12 1 96.50 48.32 26.26 o 1 12 1 4.17 -27.67 25.13 o 2 12 1 400.86 383.41 39.48 o 3 12 1 234.66 285.90 41.51 o 4 12 1 237.64 176.94 44.06 o 5 12 1 641.54 623.74 54.17 o 6 12 1 645.34 620.32 58.65 o -5 13 1 1829.86 1811.15 93.57 o -4 13 1 1075.16 1069.76 58.07 o -3 13 1 1105.42 1031.00 44.36 o -2 13 1 7932.66 7648.26 146.11 o -1 13 1 5120.15 5129.35 122.12 o 0 13 1 513.87 469.43 35.84 o 1 13 1 2768.60 2918.82 119.17 o 2 13 1 1425.21 1412.67 67.95 o 3 13 1 93.53 77.32 53.42 o 4 13 1 5.36 -21.31 45.32 o 5 13 1 884.34 809.67 61.48 o -4 14 1 456.05 294.94 52.15 o -3 14 1 0.63 -0.80 44.68 o -2 14 1 119.67 53.11 40.64 o -1 14 1 563.04 565.23 71.86 o 0 14 1 1312.34 1329.30 66.66 o 1 14 1 3022.08 3047.87 114.62 o 2 14 1 1702.67 1705.19 101.74 o 3 14 1 917.89 842.77 72.83 o 4 14 1 538.48 423.72 96.00 o -2 15 1 797.59 696.07 74.22 o -1 15 1 388.04 333.62 95.41 o 0 15 1 17.75 -27.74 96.87 o 1 15 1 1811.52 1624.96 98.46 o 2 15 1 3547.47 3562.41 138.22 o -10 0 2 3013.35 3056.64 271.48 o -9 0 2 78.13 102.59 47.36 o -8 0 2 1184.37 1219.06 133.71 o -7 0 2 10303.79 10502.29 210.16 o -6 0 2 5039.99 4629.54 108.70 o -5 0 2 35.80 61.05 18.33 o -4 0 2 21679.93 20318.27 445.74 o -3 0 2 36249.51 35573.07 1004.36 o -2 0 2 91.72 90.92 14.57 o -1 0 2 9916.00 9285.63 219.35 o 0 0 2 33544.89 32239.12 516.29 o 1 0 2 23666.44 26951.96 596.47 o 2 0 2 16633.15 19166.29 348.17 o 3 0 2 933.93 1019.94 31.78 o 4 0 2 4294.43 4491.36 91.82 o 5 0 2 955.91 987.03 36.87 o 6 0 2 6576.30 6594.67 132.92 o 7 0 2 5045.42 5117.67 204.65 o 8 0 2 25.99 -0.09 66.17 o 9 0 2 2859.23 2612.37 263.12 o -10 1 2 101.39 88.67 46.99 o -9 1 2 872.55 870.47 44.51 o -8 1 2 1275.74 1344.11 43.98 o -7 1 2 3216.29 3044.47 61.76 o -6 1 2 9697.32 9427.25 159.63 o -5 1 2 10706.97 10393.66 153.13 o -4 1 2 902.63 861.44 22.37 o -3 1 2 4064.30 4165.83 57.66 o -2 1 2 2592.82 2467.23 47.26 o -1 1 2 185.39 229.96 7.84 o 0 1 2 600.06 662.79 21.43 o 1 1 2 1574.14 1745.54 42.82 o 2 1 2 862.17 909.61 19.55 o 3 1 2 1749.26 1881.43 32.08 o 4 1 2 9732.72 10060.61 133.92 o 5 1 2 3894.06 4080.80 61.74 o 6 1 2 1608.39 1528.30 45.20 o 7 1 2 3257.82 3225.33 132.85 o 8 1 2 264.21 233.14 55.49 o 9 1 2 21.06 7.87 45.03 o -10 2 2 5199.74 5160.82 141.75 o -9 2 2 1342.05 1389.91 56.05 o -8 2 2 178.82 211.04 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