#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012634.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_2012634_Fobs loop_ _publ_author_name 'Rosair, Georgina M.' 'Dey, Dilip Kumar' 'Samanta, Brajagopal' 'Mitra, Samiran' _publ_section_title ; [5-Bromo-N-(2-carboxylatophenyl)salicylideniminato]dimethyltin(IV) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m266 _journal_page_last m267 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.702 _cell_angle_gamma 90.000 _cell_length_a 8.8719 _cell_length_b 12.0961 _cell_length_c 15.3229 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file gg1098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Dd2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.35 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 15635.17 11754.49 239.57 o 4 0 0 19504.72 16091.15 376.75 o 6 0 0 8765.87 7288.55 317.67 o 8 0 0 10.15 63.97 46.04 o 10 0 0 5.30 17.11 49.71 o 1 1 0 21343.49 22899.77 107.68 o 2 1 0 4468.04 4856.42 359.63 o 3 1 0 3576.70 3261.17 424.62 o 4 1 0 13611.75 11621.67 1006.65 o 5 1 0 7056.06 5876.26 480.78 o 6 1 0 865.99 839.39 40.40 o 7 1 0 3.60 11.32 58.26 o 8 1 0 2406.72 2099.30 85.05 o 9 1 0 9.22 2.44 48.62 o 10 1 0 2607.23 2396.96 191.84 o 0 2 0 8245.26 8781.27 138.53 o 1 2 0 1601.56 1934.67 101.72 o 2 2 0 2220.60 2338.16 151.57 o 3 2 0 9473.10 9510.05 267.96 o 4 2 0 1457.77 1334.23 86.92 o 5 2 0 5652.56 4158.46 269.45 o 6 2 0 5447.66 4742.73 286.16 o 7 2 0 398.37 286.43 45.77 o 8 2 0 2256.44 1837.69 111.10 o 9 2 0 5116.60 4164.71 166.64 o 10 2 0 224.12 135.13 52.29 o 1 3 0 11559.05 12607.85 559.75 o 2 3 0 2562.45 3132.12 161.35 o 3 3 0 5404.32 6073.70 234.14 o 4 3 0 232.66 256.69 30.15 o 5 3 0 3599.45 3366.40 176.42 o 6 3 0 3017.88 2896.62 160.26 o 7 3 0 9927.23 8284.33 290.37 o 8 3 0 346.01 267.55 48.35 o 9 3 0 535.44 504.95 52.97 o 10 3 0 1138.27 944.58 60.03 o 0 4 0 14580.17 15348.11 260.49 o 1 4 0 17510.98 17568.13 1006.99 o 2 4 0 4852.45 5616.69 210.78 o 3 4 0 24563.88 26833.29 455.25 o 4 4 0 22.63 44.28 30.56 o 5 4 0 134.35 168.95 36.40 o 6 4 0 5254.50 5739.33 278.01 o 7 4 0 731.03 711.25 69.94 o 8 4 0 657.56 618.63 50.39 o 9 4 0 701.81 778.89 56.36 o 10 4 0 107.41 73.20 50.39 o 1 5 0 4030.98 4350.81 205.62 o 2 5 0 37679.42 41136.18 529.13 o 3 5 0 130.17 156.05 42.78 o 4 5 0 13746.15 15699.73 421.43 o 5 5 0 657.86 830.77 49.44 o 6 5 0 2045.06 2074.27 127.39 o 7 5 0 637.57 618.22 49.03 o 8 5 0 2632.88 2247.98 155.91 o 9 5 0 84.96 51.20 50.66 o 0 6 0 20323.50 20589.69 381.91 o 1 6 0 5446.14 5623.43 169.21 o 2 6 0 1953.26 1837.96 113.81 o 3 6 0 4640.91 5523.93 271.76 o 4 6 0 562.67 829.28 55.14 o 5 6 0 485.73 493.55 42.51 o 6 6 0 3859.64 3933.15 229.93 o 7 6 0 205.89 302.59 47.53 o 8 6 0 3306.46 3264.81 154.42 o 9 6 0 174.12 246.23 51.34 o 1 7 0 4214.76 5017.97 176.47 o 2 7 0 1059.59 1167.18 80.27 o 3 7 0 3651.28 4259.37 245.41 o 4 7 0 6008.48 6782.78 272.03 o 5 7 0 1237.43 1571.77 100.64 o 6 7 0 609.90 703.51 48.35 o 7 7 0 2717.92 2922.97 163.11 o 8 7 0 1161.47 1147.35 76.33 o 9 7 0 717.91 743.17 55.00 o 0 8 0 6832.04 6614.65 263.61 o 1 8 0 396.65 418.49 23.38 o 2 8 0 3.94 -34.22 34.22 o 3 8 0 3654.31 3891.59 229.52 o 4 8 0 2695.81 2611.42 199.92 o 5 8 0 5972.15 6118.25 235.36 o 6 8 0 386.24 405.40 47.67 o 7 8 0 0.40 41.69 48.49 o 8 8 0 227.77 204.26 52.02 o 1 9 0 12074.20 12080.38 223.43 o 2 9 0 775.60 772.64 62.07 o 3 9 0 1206.72 1330.02 78.23 o 4 9 0 105.84 110.42 43.32 o 5 9 0 5939.36 5762.55 207.25 o 6 9 0 38.78 -12.90 47.94 o 7 9 0 1760.53 1782.68 121.69 o 8 9 0 291.13 263.89 52.42 o 0 10 0 12879.31 12876.86 297.57 o 1 10 0 173.71 201.53 34.16 o 2 10 0 1768.40 1863.76 117.21 o 3 10 0 1211.63 1220.96 79.18 o 4 10 0 3660.38 3462.15 176.83 o 5 10 0 159.73 203.99 47.40 o 6 10 0 1249.85 1326.08 76.19 o 7 10 0 66.87 151.57 49.30 o 1 11 0 23.05 25.76 28.90 o 2 11 0 875.86 823.98 58.67 o 3 11 0 979.83 956.26 63.70 o 4 11 0 5306.77 5489.16 168.95 o 5 11 0 104.45 208.47 47.94 o 6 11 0 424.80 338.85 51.20 o 0 12 0 4977.47 4891.31 164.61 o 1 12 0 114.08 106.69 31.31 o 2 12 0 832.10 842.31 54.19 o 3 12 0 121.72 75.65 46.04 o 4 12 0 385.32 416.00 49.16 o 5 12 0 1043.13 1136.76 65.05 o 1 13 0 1663.10 1823.39 118.09 o 2 13 0 1850.83 1681.37 109.47 o 3 13 0 271.77 187.01 47.53 o 4 13 0 562.16 588.61 50.39 o 0 14 0 83.58 6.65 45.90 o 1 14 0 1025.02 1051.33 42.24 o 2 14 0 32.59 44.55 45.50 o -9 0 1 715.03 686.94 51.34 o -7 0 1 5214.46 4169.19 247.04 o -5 0 1 447.70 558.46 32.87 o -3 0 1 1685.74 1406.89 82.57 o -1 0 1 142.10 378.10 165.15 o 1 0 1 28777.07 21447.70 159.46 o 3 0 1 6766.86 6320.61 223.55 o 5 0 1 19254.95 15117.09 429.17 o 7 0 1 24230.46 20409.33 429.44 o 9 0 1 3.85 -49.57 49.57 o -10 1 1 462.20 422.95 37.36 o -9 1 1 3515.41 3172.75 215.60 o -8 1 1 959.62 823.34 52.02 o -7 1 1 1675.71 1517.62 72.41 o -6 1 1 363.52 314.65 46.86 o -5 1 1 1541.29 1334.73 57.52 o -4 1 1 194.94 211.48 54.87 o -3 1 1 54052.72 47895.43 2408.10 o -2 1 1 382.34 438.83 62.34 o -1 1 1 12263.91 13390.37 160.80 o 0 1 1 8765.74 6230.95 1233.28 o 1 1 1 17748.35 18558.84 182.93 o 2 1 1 12385.12 11020.77 480.64 o 3 1 1 21352.78 18999.50 1218.04 o 4 1 1 291.66 273.80 19.83 o 5 1 1 1235.75 1120.15 63.89 o 6 1 1 9586.73 7728.42 232.75 o 7 1 1 54.89 44.75 33.21 o 8 1 1 1183.04 969.12 48.44 o 9 1 1 1534.75 1457.79 64.09 o 10 1 1 53.32 131.83 88.21 o -10 2 1 1664.89 1398.06 72.66 o -9 2 1 111.39 105.53 49.71 o -8 2 1 2776.35 2392.21 172.35 o -7 2 1 2704.69 2241.05 124.27 o -6 2 1 2.25 50.66 38.16 o -5 2 1 10836.21 9230.81 349.85 o -4 2 1 37140.68 35374.71 549.50 o -3 2 1 3000.73 3597.42 189.87 o -2 2 1 23492.48 25566.29 342.52 o -1 2 1 23403.81 25038.21 906.42 o 0 2 1 1966.58 2031.74 61.93 o 1 2 1 2629.06 2943.31 104.37 o 2 2 1 4461.34 4937.76 193.40 o 3 2 1 838.94 847.20 52.97 o 4 2 1 5297.47 4886.69 249.49 o 5 2 1 96.38 99.69 31.92 o 6 2 1 5.76 21.59 39.25 o 7 2 1 51.86 119.79 44.55 o 8 2 1 23.32 21.05 46.99 o 9 2 1 707.60 687.08 54.19 o 10 2 1 1859.90 1870.01 108.79 o -10 3 1 526.72 391.55 51.88 o -9 3 1 43.52 -30.42 50.12 o -8 3 1 3416.78 3175.04 178.59 o -7 3 1 967.48 743.44 52.97 o -6 3 1 13443.74 11756.12 376.34 o -5 3 1 942.94 981.25 68.04 o -4 3 1 69.98 83.39 28.66 o -3 3 1 9565.30 10139.13 285.89 o -2 3 1 18460.32 21339.37 329.62 o -1 3 1 1221.02 1242.73 101.18 o 0 3 1 46956.05 47297.25 752.00 o 1 3 1 5750.04 6427.73 126.87 o 2 3 1 78.34 51.61 20.64 o 3 3 1 2186.55 2371.43 130.38 o 4 3 1 40.23 64.92 29.47 o 5 3 1 1363.57 1106.20 99.14 o 6 3 1 4895.25 4406.87 278.01 o 7 3 1 416.86 402.96 47.53 o 8 3 1 5054.40 4120.57 197.20 o 9 3 1 324.05 302.32 51.20 o 10 3 1 69.56 29.47 50.93 o -10 4 1 1568.44 1658.41 95.34 o -9 4 1 29.08 6.79 50.25 o -8 4 1 261.60 305.85 48.89 o -7 4 1 4249.91 4007.44 220.29 o -6 4 1 1078.89 1032.99 80.40 o -5 4 1 7363.15 7272.12 320.79 o -4 4 1 253.50 269.05 35.85 o -3 4 1 104.13 193.94 34.90 o -2 4 1 3794.05 4135.65 186.61 o -1 4 1 6954.32 7651.48 144.41 o 0 4 1 15602.93 16114.02 192.55 o 1 4 1 8053.91 8639.41 155.95 o 2 4 1 2381.54 2495.02 174.25 o 3 4 1 522.28 562.54 44.28 o 4 4 1 20269.00 22148.41 481.19 o 5 4 1 1169.90 1059.89 67.23 o 6 4 1 272.72 298.65 43.46 o 7 4 1 2779.64 2502.49 133.91 o 8 4 1 2849.49 2369.94 163.93 o 9 4 1 545.44 433.24 52.97 o 10 4 1 860.84 852.50 53.10 o -9 5 1 1695.26 1549.22 118.29 o -8 5 1 20.23 111.64 48.21 o -7 5 1 83.20 138.12 45.23 o -6 5 1 684.57 677.30 57.45 o -5 5 1 89.81 104.17 37.76 o -4 5 1 268.64 274.07 34.22 o -3 5 1 3112.61 3420.86 211.87 o -2 5 1 416.29 533.20 54.19 o -1 5 1 23653.11 24741.44 486.48 o 0 5 1 4994.79 5414.70 138.14 o 1 5 1 178.58 245.11 28.45 o 2 5 1 0.23 10.19 24.31 o 3 5 1 26776.43 30098.37 516.77 o 4 5 1 88.20 80.94 34.63 o 5 5 1 9457.88 10630.50 352.16 o 6 5 1 159.61 260.22 44.68 o 7 5 1 463.04 439.22 48.62 o 8 5 1 157.83 169.49 49.71 o 9 5 1 2729.56 2707.03 124.95 o -9 6 1 29.33 65.60 50.12 o -8 6 1 200.39 147.76 50.93 o -7 6 1 6324.17 6843.49 216.21 o -6 6 1 1189.12 1295.39 93.98 o -5 6 1 12496.93 12842.77 356.37 o -4 6 1 374.55 522.20 60.98 o -3 6 1 668.55 917.69 61.52 o -2 6 1 34.15 60.44 25.80 o -1 6 1 34425.42 35735.18 519.76 o 0 6 1 8360.09 8714.49 189.81 o 1 6 1 17250.35 18607.20 267.69 o 2 6 1 69.69 68.31 27.03 o 3 6 1 460.44 481.59 38.16 o 4 6 1 3981.10 4309.90 269.18 o 5 6 1 6036.65 6251.34 267.14 o 6 6 1 1.47 54.60 46.18 o 7 6 1 2298.28 2259.93 168.14 o 8 6 1 1221.49 1328.25 83.66 o 9 6 1 179.91 221.65 51.20 o -9 7 1 1394.04 1458.77 99.14 o -8 7 1 380.48 423.87 52.15 o -7 7 1 774.51 812.98 56.09 o -6 7 1 2930.55 3365.99 193.67 o -5 7 1 986.12 1094.65 85.70 o -4 7 1 1698.37 1765.03 117.21 o -3 7 1 16769.66 17686.95 409.88 o -2 7 1 9184.13 9502.30 325.82 o -1 7 1 258.90 230.90 25.60 o 0 7 1 6358.59 6293.89 183.42 o 1 7 1 2567.09 2744.97 120.35 o 2 7 1 8.13 7.47 30.01 o 3 7 1 2811.42 3018.86 228.98 o 4 7 1 2026.56 2132.54 126.31 o 5 7 1 143.71 162.98 44.14 o 6 7 1 202.59 251.25 46.58 o 7 7 1 2.10 10.32 47.40 o 8 7 1 1672.45 1576.25 83.25 o 9 7 1 865.90 863.50 58.94 o -8 8 1 2477.01 2468.95 121.42 o -7 8 1 3.76 19.42 48.08 o -6 8 1 138.89 164.88 46.45 o -5 8 1 294.12 242.43 45.63 o -4 8 1 10849.51 11599.40 308.84 o -3 8 1 253.27 277.06 37.62 o -2 8 1 8967.63 9489.13 299.60 o -1 8 1 826.30 871.82 42.61 o 0 8 1 156.49 191.65 21.90 o 1 8 1 3226.00 3409.97 160.72 o 2 8 1 4034.27 3877.19 232.24 o 3 8 1 3375.80 3998.75 222.33 o 4 8 1 3566.56 3863.48 220.83 o 5 8 1 1335.78 1515.68 89.50 o 6 8 1 545.32 574.90 55.28 o 7 8 1 1768.58 1925.29 130.38 o 8 8 1 202.97 272.31 51.61 o -8 9 1 2468.54 2478.86 107.84 o -7 9 1 31.58 -1.63 49.98 o -6 9 1 1437.85 1479.96 86.65 o -5 9 1 1092.85 1137.03 70.22 o -4 9 1 65.30 92.62 43.32 o -3 9 1 301.87 323.37 41.83 o -2 9 1 282.27 293.22 38.30 o -1 9 1 583.98 629.28 59.42 o 0 9 1 6358.23 7136.17 181.10 o 1 9 1 331.49 328.43 28.22 o 2 9 1 7722.61 7875.13 270.81 o 3 9 1 275.19 270.81 42.24 o 4 9 1 1610.19 1740.17 104.17 o 5 9 1 2265.99 2245.81 157.95 o 6 9 1 5936.47 6420.98 182.94 o 7 9 1 17.01 56.63 48.89 o 8 9 1 1688.99 1722.79 99.42 o -7 10 1 956.38 1054.18 64.65 o -6 10 1 7.99 72.25 48.35 o -5 10 1 415.03 416.00 48.35 o -4 10 1 1330.95 1320.24 84.75 o -3 10 1 371.90 327.17 43.05 o -2 10 1 1996.66 2077.13 118.70 o -1 10 1 601.21 653.77 37.76 o 0 10 1 192.54 199.39 28.18 o 1 10 1 6114.14 6158.06 391.28 o 2 10 1 2799.92 2735.82 184.57 o 3 10 1 3107.57 3290.75 180.50 o 4 10 1 1652.14 1805.91 101.72 o 5 10 1 3507.19 3488.23 154.83 o 6 10 1 11.75 -49.16 49.16 o 7 10 1 2313.52 2528.30 111.64 o -6 11 1 498.18 523.70 51.07 o -5 11 1 501.81 545.70 49.44 o -4 11 1 38.13 -5.84 46.72 o -3 11 1 12478.35 11859.88 233.73 o -2 11 1 334.16 387.88 42.51 o -1 11 1 1619.66 1612.09 114.97 o 0 11 1 750.56 708.74 33.89 o 1 11 1 4011.45 4199.67 203.72 o 2 11 1 1971.97 1807.40 99.69 o 3 11 1 5949.80 5854.23 184.30 o 4 11 1 317.19 323.78 48.89 o 5 11 1 1.57 1.63 47.53 o 6 11 1 80.03 70.76 49.57 o -5 12 1 1905.81 1849.23 105.53 o -4 12 1 785.19 865.54 56.09 o -3 12 1 51.43 82.17 45.09 o -2 12 1 1075.37 932.90 59.62 o -1 12 1 3782.65 3921.92 156.86 o 0 12 1 458.11 431.75 32.56 o 1 12 1 2946.64 2886.86 245.21 o 2 12 1 1151.16 1174.65 72.25 o 3 12 1 2.81 -7.88 45.77 o 4 12 1 2.33 -27.30 47.26 o 5 12 1 405.14 380.41 50.25 o -4 13 1 151.51 111.23 48.62 o -3 13 1 339.68 321.20 48.35 o -2 13 1 643.15 584.13 48.89 o -1 13 1 1210.22 1185.56 49.60 o 0 13 1 3641.19 3495.22 91.70 o 1 13 1 315.52 327.73 33.32 o 2 13 1 418.90 441.12 48.35 o 3 13 1 1379.85 1343.46 69.54 o 4 13 1 45.46 123.73 47.67 o -2 14 1 614.21 540.94 49.57 o -1 14 1 13.16 34.69 32.41 o 0 14 1 601.79 625.46 58.54 o 1 14 1 44.36 27.41 42.17 o 2 14 1 568.01 487.98 48.49 o -10 0 2 800.32 784.05 54.05 o -8 0 2 3091.67 2552.88 128.75 o -6 0 2 26879.41 21745.32 497.21 o -4 0 2 1266.29 1186.87 83.25 o -2 0 2 10499.52 7690.01 219.20 o 0 0 2 57433.73 40213.84 466.93 o 2 0 2 14559.49 12608.76 269.18 o 4 0 2 104.29 83.25 28.25 o 6 0 2 3394.66 3448.30 252.48 o 8 0 2 4316.77 4234.52 201.00 o 10 0 2 87.91 90.59 50.79 o -10 1 2 1002.71 937.08 40.80 o -9 1 2 111.56 149.90 34.57 o -8 1 2 2127.17 1870.78 80.98 o -7 1 2 5724.66 4550.44 176.20 o -6 1 2 7.31 38.42 26.45 o -5 1 2 2588.20 2271.36 248.54 o -4 1 2 6378.59 5901.29 595.20 o -3 1 2 14410.31 12914.10 709.28 o -2 1 2 22715.75 23487.67 268.03 o -1 1 2 1368.00 1462.26 45.66 o 0 1 2 3163.30 3223.02 70.45 o 1 1 2 14539.65 14471.66 156.49 o 2 1 2 6591.11 6140.74 147.93 o 3 1 2 3351.37 3207.71 132.23 o 4 1 2 19738.39 16683.71 283.99 o 5 1 2 626.81 575.55 42.31 o 6 1 2 82.38 96.58 28.90 o 7 1 2 996.26 964.46 50.74 o 8 1 2 665.36 642.99 35.65 o 9 1 2 1346.35 1252.12 51.51 o 10 1 2 959.82 965.45 77.21 o -10 2 2 3.00 -23.22 49.57 o -9 2 2 4054.62 3406.19 159.44 o -8 2 2 1.69 -46.18 46.18 o -7 2 2 448.54 448.05 45.50 o -6 2 2 118.11 102.54 38.84 o -5 2 2 5.80 6.52 31.92 o -4 2 2 2499.66 2426.71 134.05 o -3 2 2 23012.87 24035.67 399.97 o -2 2 2 144.51 163.52 20.37 o -1 2 2 6857.34 7292.05 120.99 o 0 2 2 30482.71 30539.49 341.98 o 1 2 2 801.40 831.22 38.32 o 2 2 2 16424.69 17630.18 314.27 o 3 2 2 39433.07 36871.92 506.18 o 4 2 2 4486.68 4817.02 253.29 o 5 2 2 4303.68 3599.05 184.16 o 6 2 2 7522.47 7019.78 310.60 o 7 2 2 10.95 -25.53 46.72 o 8 2 2 153.33 192.31 48.49 o 9 2 2 1493.99 1416.94 86.51 o 10 2 2 132.37 106.21 51.47 o -10 3 2 10.82 64.51 49.30 o -9 3 2 105.54 120.74 49.57 o -8 3 2 72.17 96.29 46.99 o -7 3 2 2834.54 2670.63 143.55 o -6 3 2 326.86 289.55 41.83 o -5 3 2 7839.97 7982.42 338.99 o -4 3 2 2567.31 3369.12 230.07 o -3 3 2 131.60 128.21 23.50 o -2 3 2 5097.30 5603.11 195.30 o -1 3 2 14580.01 15476.14 501.49 o 0 3 2 2687.55 2886.65 98.05 o 1 3 2 22760.41 24095.45 543.25 o 2 3 2 7460.11 8291.80 243.51 o 3 3 2 725.30 690.75 51.07 o 4 3 2 4241.42 4589.67 270.40 o 5 3 2 6299.91 5502.61 310.60 o 6 3 2 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