#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218341.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_2218341_Fobs loop_ _publ_author_name 'Ali, Basem Fares' 'Al-Far, Rawhi H.' 'Haddad, Salim F.' _publ_section_title ; Bis(2-bromopyridinium) hexabromidostannate(IV) ; _journal_coeditor_code BX2139 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m749 _journal_page_last m750 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.141 _cell_angle_beta 67.980 _cell_angle_gamma 82.443 _cell_length_a 7.4037 _cell_length_b 8.3393 _cell_length_c 9.4302 _exptl_crystal_F_000 414.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file bx2139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r81 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 197.20 _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' 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 6631.84 7060.99 97.38 o 2 0 0 1244.78 1410.38 57.14 o 3 0 0 749.93 840.34 37.51 o 4 0 0 3144.10 3161.16 129.71 o 5 0 0 220.35 217.71 31.55 o 6 0 0 523.37 546.90 41.72 o 7 0 0 6.96 107.98 49.78 o 8 0 0 201.29 278.71 68.01 o -8 1 0 51.75 144.09 64.86 o -7 1 0 63.91 151.45 50.13 o -6 1 0 493.48 510.44 41.72 o -5 1 0 144.02 115.69 30.15 o -4 1 0 731.32 802.82 44.17 o -3 1 0 24.11 31.55 17.18 o -2 1 0 16828.31 17785.52 312.72 o 0 1 0 8505.98 9123.91 371.61 o 1 1 0 6811.86 7091.02 115.02 o 2 1 0 5.05 3.16 12.27 o 3 1 0 8293.85 8175.83 275.20 o 4 1 0 2893.46 3050.38 130.42 o 5 1 0 1416.87 1622.47 79.58 o 6 1 0 1661.49 1962.89 78.18 o 7 1 0 483.98 571.09 56.79 o 8 1 0 34.58 -11.22 64.51 o -8 2 0 32.34 -7.71 67.66 o -7 2 0 758.55 922.02 64.86 o -6 2 0 2139.72 2134.67 98.86 o -5 2 0 837.28 797.92 39.26 o -4 2 0 5041.72 5221.16 192.12 o -3 2 0 4902.39 4862.87 226.82 o -2 2 0 32.89 19.98 15.07 o -1 2 0 1184.08 1240.24 65.56 o 0 2 0 2774.69 3012.13 263.63 o 1 2 0 7954.70 8425.13 556.02 o 2 2 0 4223.42 3873.19 186.86 o 3 2 0 3685.46 3914.20 143.74 o 4 2 0 1691.71 1734.66 80.63 o 5 2 0 375.72 422.80 35.41 o 6 2 0 99.25 147.24 38.91 o 7 2 0 105.05 124.10 54.34 o 8 2 0 43.61 80.98 66.61 o -6 3 0 904.01 767.77 52.59 o -5 3 0 23.38 59.60 32.95 o -4 3 0 26.32 -3.51 28.40 o -3 3 0 2264.01 2394.80 94.31 o -2 3 0 4563.55 4633.94 167.23 o -1 3 0 26984.11 23285.72 864.70 o 0 3 0 30204.78 30293.39 1566.21 o 1 3 0 2298.07 2549.86 70.85 o 2 3 0 587.89 620.87 28.75 o 3 3 0 8633.91 8618.26 320.78 o 4 3 0 3331.47 3188.86 134.27 o 5 3 0 62.12 31.55 33.66 o 6 3 0 2.56 78.53 38.91 o 7 3 0 11.15 -7.71 55.39 o -7 4 0 369.79 346.02 67.66 o -6 4 0 632.05 705.71 55.39 o -5 4 0 131.20 191.42 38.56 o -4 4 0 140.71 121.30 33.30 o -3 4 0 1407.72 1464.36 80.28 o -2 4 0 2005.96 2573.59 85.19 o -1 4 0 5050.33 5776.89 433.84 o 0 4 0 7964.09 8524.37 886.79 o 1 4 0 11.86 25.94 14.38 o 2 4 0 21.19 5.26 22.09 o 3 4 0 7628.60 7410.52 337.26 o 4 4 0 2122.84 2084.19 96.76 o 5 4 0 723.13 793.71 48.03 o 6 4 0 822.83 913.61 56.79 o 7 4 0 307.79 324.64 64.86 o -6 5 0 1507.92 1520.46 89.40 o -5 5 0 450.49 451.54 50.13 o -4 5 0 1877.92 1796.71 84.49 o -3 5 0 1078.83 948.66 53.64 o -2 5 0 140.74 221.21 72.57 o -1 5 0 109.27 155.32 25.61 o 0 5 0 544.58 620.65 24.20 o 1 5 0 2365.51 2547.40 127.26 o 2 5 0 3.42 -19.98 26.99 o 3 5 0 2110.38 2071.21 104.12 o 4 5 0 12.79 -8.41 34.36 o 5 5 0 798.87 862.42 51.89 o 6 5 0 458.88 661.19 58.55 o 7 5 0 314.97 371.96 72.92 o -6 6 0 177.48 95.01 68.71 o -5 6 0 32.83 52.24 56.79 o -4 6 0 497.54 461.01 58.20 o -3 6 0 5033.52 5749.48 264.34 o -2 6 0 3288.92 2931.18 167.58 o -1 6 0 4255.40 4267.81 134.79 o 0 6 0 991.37 1113.63 68.19 o 1 6 0 190.00 216.87 24.66 o 2 6 0 1675.60 1512.74 61.35 o 3 6 0 5530.00 5053.23 214.90 o 4 6 0 0.47 0.00 39.26 o 5 6 0 347.08 362.85 56.09 o 6 6 0 5.26 4.91 61.35 o -5 7 0 764.31 734.46 79.93 o -4 7 0 28.26 191.77 85.89 o -3 7 0 7.61 -14.02 126.91 o -2 7 0 89.46 157.76 70.12 o -1 7 0 1680.62 1637.52 68.05 o 0 7 0 514.18 562.13 33.65 o 1 7 0 441.96 429.24 48.73 o 2 7 0 961.20 919.92 62.05 o 3 7 0 4743.32 4180.64 193.87 o 4 7 0 513.95 419.64 56.79 o 5 7 0 55.09 70.47 59.95 o -4 8 0 242.12 223.67 150.05 o -3 8 0 327.62 294.13 142.69 o -2 8 0 38.85 -67.31 88.70 o -1 8 0 92.73 36.22 76.60 o 0 8 0 13.67 47.28 47.68 o 1 8 0 329.99 328.78 47.68 o 2 8 0 6.31 -3.16 52.94 o 3 8 0 263.13 287.12 58.90 o 4 8 0 71.53 168.63 61.00 o -2 9 0 248.32 357.24 105.87 o -1 9 0 530.56 533.59 59.57 o 0 9 0 618.95 550.68 54.39 o 1 9 0 114.98 85.66 49.95 o 2 9 0 906.58 841.74 74.67 o 3 9 0 400.00 311.66 72.92 o -1 -9 1 153.96 62.69 56.69 o 0 -9 1 106.50 62.85 67.66 o 1 -9 1 2398.05 2437.50 134.27 o 2 -9 1 1738.29 1716.08 141.98 o -4 -8 1 5.64 35.41 69.41 o -3 -8 1 31.42 -24.54 63.45 o -2 -8 1 367.62 202.98 67.31 o -1 -8 1 875.64 850.91 51.72 o 0 -8 1 770.51 759.42 90.45 o 1 -8 1 1194.14 1314.27 145.49 o 2 -8 1 1584.25 1434.92 123.75 o 3 -8 1 76.76 135.32 148.65 o 4 -8 1 576.00 748.13 193.87 o -5 -7 1 524.39 567.59 75.37 o -4 -7 1 244.35 197.73 60.65 o -3 -7 1 977.20 927.63 64.86 o -2 -7 1 2241.13 2186.20 94.66 o -1 -7 1 5.45 -41.19 41.19 o 0 -7 1 458.63 485.17 59.42 o 1 -7 1 312.07 395.32 49.78 o 2 -7 1 10.97 -48.03 91.85 o 3 -7 1 467.47 457.85 136.02 o 4 -7 1 1.82 30.85 126.56 o 5 -7 1 95.70 61.70 98.16 o -6 -6 1 1.83 -33.66 68.36 o -5 -6 1 417.89 395.45 64.51 o -4 -6 1 66.09 83.44 47.68 o -3 -6 1 884.27 867.68 52.24 o -2 -6 1 1849.55 1639.65 92.90 o -1 -6 1 768.04 755.31 36.04 o 0 -6 1 3428.06 3388.37 105.46 o 1 -6 1 10552.53 10607.80 684.33 o 2 -6 1 929.69 1012.12 92.55 o 3 -6 1 760.78 651.72 120.25 o 4 -6 1 452.38 598.44 83.79 o 5 -6 1 785.78 613.86 74.67 o 6 -6 1 1.27 79.23 71.17 o -6 -5 1 0.60 22.09 60.30 o -5 -5 1 654.18 688.89 56.44 o -4 -5 1 27.92 38.21 37.86 o -3 -5 1 152.18 189.31 35.76 o -2 -5 1 87.09 115.69 31.55 o -1 -5 1 2981.53 2954.25 151.80 o 0 -5 1 427.72 431.34 31.38 o 1 -5 1 12349.51 14789.71 478.65 o 2 -5 1 2323.38 2335.55 141.28 o 3 -5 1 165.57 128.31 75.72 o 4 -5 1 1484.33 1462.96 68.36 o 5 -5 1 2672.70 2264.73 102.72 o 6 -5 1 743.07 653.48 66.96 o 7 -5 1 531.93 378.62 73.97 o -7 -4 1 1.49 -68.36 71.17 o -6 -4 1 533.98 493.96 62.05 o -5 -4 1 2226.30 2031.25 90.45 o -4 -4 1 1444.94 1272.25 55.74 o -3 -4 1 3141.55 2959.23 134.97 o -2 -4 1 928.60 837.18 40.32 o -1 -4 1 2776.68 3227.13 252.07 o 0 -4 1 358.57 435.76 23.49 o 1 -4 1 3984.68 4464.70 136.84 o 2 -4 1 348.07 380.38 72.57 o 3 -4 1 1422.11 1366.20 79.93 o 4 -4 1 342.24 331.65 39.62 o 5 -4 1 459.51 445.23 43.12 o 6 -4 1 2.69 -39.97 50.83 o -7 -3 1 314.05 395.80 70.47 o -6 -3 1 173.72 222.97 49.78 o -5 -3 1 1752.48 1684.88 87.29 o -4 -3 1 118.14 125.51 31.20 o -3 -3 1 1914.25 2002.15 75.72 o -2 -3 1 8962.28 8938.69 334.80 o -1 -3 1 6585.95 6861.68 197.92 o 0 -3 1 8490.85 9341.69 245.47 o 1 -3 1 8402.05 8180.21 336.38 o 2 -3 1 47.65 129.01 44.87 o 3 -3 1 332.41 295.89 31.90 o 4 -3 1 6139.13 5785.94 224.37 o 5 -3 1 1227.85 1097.31 75.02 o 6 -3 1 592.46 568.29 49.08 o 7 -3 1 72.32 91.15 54.34 o -7 -2 1 178.45 165.82 63.81 o -6 -2 1 382.31 382.13 48.38 o -5 -2 1 1397.43 1228.07 54.34 o -4 -2 1 1136.43 1040.16 49.78 o -3 -2 1 3162.08 2945.21 129.71 o -2 -2 1 28.45 26.64 17.88 o -1 -2 1 167.38 162.88 15.25 o 0 -2 1 16494.20 17953.44 1155.33 o 1 -2 1 14550.74 12654.81 433.68 o 2 -2 1 953.78 1028.60 55.74 o 3 -2 1 67.68 110.43 20.68 o 4 -2 1 12281.87 12027.28 407.02 o 5 -2 1 6951.11 7080.27 250.66 o 6 -2 1 312.38 366.35 41.72 o 7 -2 1 337.33 318.68 53.64 o 8 -2 1 97.33 143.04 65.91 o -7 -1 1 5.67 -57.14 57.14 o -6 -1 1 3004.69 2998.14 141.28 o -5 -1 1 6147.20 6269.74 249.26 o -4 -1 1 604.75 626.48 35.06 o -3 -1 1 249.95 269.59 22.44 o -2 -1 1 329.04 346.02 18.93 o -1 -1 1 1775.32 2186.44 186.68 o 0 -1 1 4162.75 4925.95 344.27 o 1 -1 1 9716.80 8737.77 272.13 o 2 -1 1 9641.67 9330.63 267.49 o 3 -1 1 2052.52 2082.08 86.24 o 4 -1 1 2965.71 2986.57 121.65 o 5 -1 1 590.25 594.23 34.01 o 6 -1 1 44.50 62.05 35.06 o 7 -1 1 565.14 633.85 53.29 o 8 -1 1 772.46 836.13 71.17 o -7 0 1 239.13 183.00 58.90 o -6 0 1 1392.14 1581.81 66.96 o -5 0 1 2694.08 2521.71 110.78 o -4 0 1 203.29 153.90 27.70 o -3 0 1 5119.19 4924.22 174.24 o -2 0 1 19078.36 16065.59 373.37 o -1 0 1 5842.39 5825.61 536.56 o 0 0 1 2918.79 2876.26 75.45 o 1 0 1 5859.26 5268.02 536.38 o 2 0 1 2057.96 1940.80 72.22 o 3 0 1 1107.11 1213.35 56.44 o 4 0 1 6586.33 7147.58 286.77 o 5 0 1 98.77 134.97 28.05 o 6 0 1 1834.56 1794.61 85.89 o 7 0 1 6.00 18.58 44.52 o 8 0 1 133.76 54.34 62.05 o -7 1 1 8.95 -17.18 57.49 o -6 1 1 737.64 847.70 61.00 o -5 1 1 43.82 112.54 31.20 o -4 1 1 5778.99 6334.59 308.16 o -3 1 1 62.87 50.83 19.28 o -2 1 1 7919.54 8041.56 240.85 o -1 1 1 3404.17 3919.05 132.87 o 0 1 1 6562.69 6988.40 283.09 o 1 1 1 773.02 679.59 86.24 o 2 1 1 1730.48 1869.28 70.12 o 3 1 1 10672.09 9429.85 308.86 o 4 1 1 27538.09 25264.05 543.05 o 5 1 1 1606.89 1695.40 88.70 o 6 1 1 224.93 227.88 37.86 o 7 1 1 643.05 708.17 52.94 o 8 1 1 342.08 361.10 66.26 o -7 2 1 146.22 190.36 62.75 o 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85.19 o -3 4 1 2402.95 2254.92 95.71 o -2 4 1 6273.05 6065.00 291.68 o -1 4 1 588.26 709.44 23.25 o 0 4 1 12.30 21.98 13.26 o 1 4 1 3063.29 3128.52 180.02 o 2 4 1 4221.60 3953.12 148.29 o 3 4 1 13435.69 11712.81 442.78 o 4 4 1 6313.12 6081.13 245.05 o 5 4 1 138.78 149.70 34.36 o 6 4 1 22.97 27.70 41.37 o 7 4 1 1436.69 1619.67 102.72 o -6 5 1 1932.57 1742.72 80.63 o -5 5 1 4.21 -32.60 48.38 o -4 5 1 812.79 818.95 45.58 o -3 5 1 2022.94 1957.28 61.35 o -2 5 1 4085.19 4196.42 199.13 o -1 5 1 412.23 460.29 24.34 o 0 5 1 1435.34 1675.22 230.33 o 1 5 1 932.94 886.48 51.01 o 2 5 1 494.73 515.35 33.66 o 3 5 1 1902.44 1818.80 79.23 o 4 5 1 1947.14 2113.63 83.79 o 5 5 1 16.42 -1.05 37.16 o 6 5 1 114.68 125.16 49.08 o 7 5 1 1091.22 1402.31 78.53 o -6 6 1 959.46 960.23 77.48 o -5 6 1 194.22 247.16 56.44 o -4 6 1 96.06 17.88 45.58 o -3 6 1 4349.54 3933.13 175.99 o -2 6 1 3286.88 3947.86 190.36 o -1 6 1 1176.73 1278.54 53.46 o 0 6 1 2850.81 3127.58 262.58 o 1 6 1 1809.68 1928.17 91.68 o 2 6 1 86.74 68.36 31.90 o 3 6 1 33.87 2.10 32.60 o 4 6 1 122.38 106.93 38.91 o 5 6 1 586.68 638.40 55.04 o 6 6 1 1.67 18.58 56.09 o -4 7 1 81.75 151.10 58.20 o -3 7 1 1233.39 1491.36 127.26 o -2 7 1 427.04 416.84 61.70 o -1 7 1 922.10 940.31 73.45 o 0 7 1 1654.36 1684.26 218.23 o 1 7 1 5949.04 6459.36 595.28 o 2 7 1 2382.53 2154.65 85.89 o 3 7 1 1399.82 1400.21 55.04 o 4 7 1 422.51 423.50 50.83 o 5 7 1 7.01 43.47 53.99 o 6 7 1 214.06 263.28 65.91 o -4 8 1 31.32 187.91 84.14 o -3 8 1 1521.56 1776.03 172.83 o -2 8 1 6.08 -3.51 68.71 o -1 8 1 1803.56 1668.07 59.73 o 0 8 1 237.38 294.69 36.04 o 1 8 1 143.89 124.01 34.89 o 2 8 1 40.42 -23.49 47.68 o 3 8 1 634.51 563.38 58.20 o 4 8 1 143.11 173.54 57.85 o 5 8 1 1.98 -65.21 65.21 o -2 9 1 1004.32 983.72 92.20 o -1 9 1 39.66 75.13 72.22 o 0 9 1 456.46 486.27 48.44 o 1 9 1 212.41 238.89 44.41 o 2 9 1 39.79 132.52 59.95 o 3 9 1 4.78 -52.94 64.16 o -3 -8 2 92.87 59.95 77.13 o -2 -8 2 55.23 63.10 72.22 o -1 -8 2 331.23 324.99 55.42 o 0 -8 2 308.57 356.74 57.34 o 1 -8 2 371.66 425.72 73.45 o 2 -8 2 1316.45 1212.30 138.48 o 3 -8 2 165.95 365.65 154.60 o -4 -7 2 1432.35 1250.51 85.54 o -3 -7 2 12.98 19.98 63.45 o -2 -7 2 200.52 88.70 59.95 o -1 -7 2 25.67 91.61 40.98 o 0 -7 2 2.33 -32.88 42.20 o 1 -7 2 221.25 177.31 68.71 o 2 -7 2 122.24 42.77 102.37 o 3 -7 2 802.47 746.03 144.44 o 4 -7 2 379.46 570.04 166.17 o 5 -7 2 1191.78 1087.14 149.70 o -5 -6 2 795.76 801.42 79.23 o -4 -6 2 2709.37 2420.74 126.91 o -3 -6 2 166.88 363.20 55.04 o -2 -6 2 735.32 702.56 53.99 o -1 -6 2 2352.98 2358.48 187.56 o 0 -6 2 789.11 820.82 63.63 o 1 -6 2 1645.97 1839.86 65.38 o 2 -6 2 2724.10 2708.92 120.25 o 3 -6 2 25.66 -27.70 100.62 o 4 -6 2 106.83 32.60 113.24 o 5 -6 2 138.01 100.97 92.90 o 6 -6 2 18.88 -71.52 85.19 o -6 -5 2 200.81 341.46 74.32 o -5 -5 2 258.74 201.58 62.05 o -4 -5 2 52.38 19.63 46.98 o -3 -5 2 321.41 284.67 44.52 o -2 -5 2 13.03 -25.59 38.21 o -1 -5 2 2978.45 2992.29 262.06 o 0 -5 2 427.68 498.72 45.05 o 1 -5 2 873.79 998.79 55.39 o 2 -5 2 2210.51 2281.21 112.18 o 3 -5 2 1184.02 1521.51 114.29 o 4 -5 2 2513.59 2837.58 151.80 o 5 -5 2 4641.84 4339.10 220.86 o 6 -5 2 264.09 275.90 70.47 o 7 -5 2 63.38 141.98 71.17 o -5 -4 2 2425.05 2383.93 125.16 o -4 -4 2 1212.97 1174.44 54.69 o -3 -4 2 3228.87 3155.90 151.45 o -2 -4 2 6.64 8.06 30.85 o -1 -4 2 4020.49 4149.11 637.70 o 0 -4 2 345.62 349.85 32.60 o 1 -4 2 1164.81 1413.98 195.97 o 2 -4 2 480.37 354.08 75.72 o 3 -4 2 1554.84 1678.57 90.80 o 4 -4 2 555.10 565.48 57.85 o 5 -4 2 4905.67 4700.20 203.69 o 6 -4 2 278.42 280.81 56.79 o 7 -4 2 2.26 45.58 61.70 o -7 -3 2 2.29 -73.97 73.97 o -6 -3 2 81.01 78.88 57.85 o -5 -3 2 4261.90 4410.62 194.22 o -4 -3 2 2746.98 2639.15 117.79 o -3 -3 2 104.79 198.08 32.60 o -2 -3 2 1445.75 1374.27 57.14 o -1 -3 2 12608.86 12854.54 419.64 o 0 -3 2 4668.72 5243.91 311.49 o 1 -3 2 5682.26 5870.12 195.62 o 2 -3 2 617.27 739.37 70.47 o 3 -3 2 1124.19 991.79 62.05 o 4 -3 2 12.19 -14.02 36.46 o 5 -3 2 611.72 526.22 42.07 o 6 -3 2 73.86 31.20 44.52 o 7 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