#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203035.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_2203035_Fobs loop_ _publ_author_name 'Affan, M. A.' 'Shamsuddin, Mustaffa B.' 'Yusof, M. Sukeri M.' 'Yamin, Bohari M.' _publ_section_title ; Dichloromethyl[1-(2-pyridyl)ethanone benzoylhydrazonato]tin(IV) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m126 _journal_page_last m128 _journal_volume 60 _journal_year 2004 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1865 _cell_length_b 14.6093 _cell_length_c 16.1974 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7672 _[local]_cod_data_source_file ac6075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' af3m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.63 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 418.59 389.86 14.53 o 4 0 0 8899.93 8678.28 242.06 o 6 0 0 1315.85 1202.75 31.94 o 8 0 0 189.78 200.97 20.01 o 1 1 0 5534.56 5895.35 94.43 o 2 1 0 3661.47 3955.31 64.40 o 3 1 0 5713.01 5667.60 92.20 o 4 1 0 2892.19 2840.52 49.37 o 5 1 0 530.69 577.95 14.40 o 6 1 0 135.93 135.06 7.04 o 7 1 0 3496.37 3562.63 83.61 o 8 1 0 68.73 80.31 10.47 o 9 1 0 182.83 200.14 15.08 o 0 2 0 14941.86 14811.13 238.42 o 1 2 0 16084.19 15735.29 216.07 o 2 2 0 563.88 536.47 10.88 o 3 2 0 14061.89 14280.14 226.68 o 4 2 0 5797.31 6010.24 98.97 o 5 2 0 1064.13 1016.60 21.75 o 6 2 0 333.43 345.72 10.25 o 7 2 0 126.95 119.22 8.55 o 8 2 0 90.43 96.12 13.64 o 9 2 0 47.46 53.50 9.43 o 1 3 0 508.41 555.82 8.79 o 2 3 0 762.46 856.79 16.32 o 3 3 0 867.70 883.47 17.66 o 4 3 0 4989.36 5124.85 85.31 o 5 3 0 7.43 17.73 9.71 o 6 3 0 2746.65 2830.63 57.32 o 7 3 0 621.06 593.47 19.38 o 8 3 0 691.42 712.00 22.54 o 9 3 0 6.34 4.15 9.00 o 0 4 0 5031.01 5603.03 91.57 o 1 4 0 11165.07 11356.56 141.23 o 2 4 0 1437.27 1382.42 19.90 o 3 4 0 13972.69 13909.59 193.63 o 4 4 0 31.30 30.56 4.63 o 5 4 0 847.35 809.47 16.49 o 6 4 0 505.79 456.21 15.20 o 7 4 0 270.00 265.58 12.74 o 8 4 0 0.20 4.51 4.81 o 9 4 0 15.32 15.42 10.63 o 1 5 0 1687.23 1554.59 22.08 o 2 5 0 222.25 201.26 5.16 o 3 5 0 269.78 263.98 7.04 o 4 5 0 2173.01 2330.18 37.32 o 5 5 0 1775.31 1802.04 65.85 o 6 5 0 652.92 621.92 18.47 o 7 5 0 1334.47 1316.86 32.54 o 8 5 0 411.62 402.83 20.61 o 9 5 0 201.43 176.12 23.91 o 0 6 0 27597.68 27588.36 440.17 o 1 6 0 331.93 310.73 6.90 o 2 6 0 12770.07 13619.47 170.34 o 3 6 0 148.16 152.95 5.40 o 4 6 0 5249.18 5407.67 79.82 o 5 6 0 401.51 403.44 26.05 o 6 6 0 783.00 769.19 21.55 o 7 6 0 91.54 92.59 11.01 o 8 6 0 5.83 12.29 10.35 o 1 7 0 497.51 496.60 10.33 o 2 7 0 3049.23 3316.60 45.26 o 3 7 0 4288.28 4351.32 58.47 o 4 7 0 1161.38 1146.67 21.33 o 5 7 0 1645.55 1619.80 35.30 o 6 7 0 62.25 60.98 6.97 o 7 7 0 1614.38 1556.89 47.04 o 8 7 0 2.49 5.92 9.19 o 0 8 0 10350.92 10456.68 171.05 o 1 8 0 470.41 427.25 9.26 o 2 8 0 4950.09 5296.26 70.13 o 3 8 0 4790.87 4832.77 64.99 o 4 8 0 5907.14 6014.49 129.10 o 5 8 0 96.98 77.08 7.08 o 6 8 0 21.30 16.55 5.01 o 7 8 0 111.76 112.13 12.17 o 8 8 0 209.18 214.64 16.70 o 1 9 0 803.54 807.22 14.82 o 2 9 0 301.45 301.02 8.17 o 3 9 0 1026.41 1087.40 19.10 o 4 9 0 2828.36 2737.35 55.67 o 5 9 0 847.17 848.48 23.39 o 6 9 0 616.88 613.19 25.71 o 7 9 0 151.41 175.46 17.37 o 8 9 0 499.18 490.85 36.87 o 0 10 0 8.88 19.64 3.09 o 1 10 0 8669.33 8918.24 115.12 o 2 10 0 158.68 149.41 6.02 o 3 10 0 5368.32 5525.60 120.14 o 4 10 0 1512.51 1475.32 33.71 o 5 10 0 259.23 258.16 12.23 o 6 10 0 229.78 242.40 15.99 o 7 10 0 132.54 144.40 20.70 o 1 11 0 2326.71 2294.33 38.40 o 2 11 0 1803.64 1800.37 28.92 o 3 11 0 36.83 32.71 4.59 o 4 11 0 175.24 175.64 9.96 o 5 11 0 26.05 24.81 6.36 o 6 11 0 391.82 376.32 20.46 o 7 11 0 328.12 299.66 36.31 o 0 12 0 3456.85 3525.40 80.01 o 1 12 0 1894.96 1882.91 33.67 o 2 12 0 4063.77 4013.91 63.41 o 3 12 0 256.85 237.12 10.05 o 4 12 0 512.83 529.45 17.24 o 5 12 0 990.04 980.94 35.70 o 6 12 0 787.97 817.48 32.80 o 7 12 0 85.62 85.70 12.87 o 1 13 0 391.25 367.61 12.09 o 2 13 0 3.39 8.49 3.47 o 3 13 0 35.80 29.57 4.87 o 4 13 0 7.48 10.04 3.98 o 5 13 0 1139.81 1235.76 37.30 o 6 13 0 67.08 66.13 15.67 o 0 14 0 2997.46 2752.14 67.21 o 1 14 0 156.61 135.50 7.79 o 2 14 0 2799.38 2936.62 51.15 o 3 14 0 467.29 449.33 14.72 o 4 14 0 1034.66 1000.18 24.58 o 5 14 0 14.78 30.65 6.11 o 6 14 0 301.43 317.60 20.20 o 1 15 0 44.85 49.27 5.79 o 2 15 0 16.39 21.65 6.28 o 3 15 0 406.02 384.41 16.38 o 4 15 0 349.00 333.99 13.35 o 5 15 0 508.91 522.61 25.49 o 0 16 0 80.80 70.80 9.43 o 1 16 0 1866.52 1907.09 44.00 o 2 16 0 474.29 480.27 18.80 o 3 16 0 582.09 592.89 21.42 o 4 16 0 177.67 198.69 12.74 o 5 16 0 290.96 312.84 28.75 o 1 17 0 6.49 13.63 8.76 o 2 17 0 285.39 291.60 14.92 o 3 17 0 15.22 19.78 5.35 o 4 17 0 173.86 195.30 16.23 o 0 18 0 59.14 58.77 14.79 o 1 18 0 737.62 748.93 24.95 o 2 18 0 260.20 263.02 14.35 o 1 0 1 29585.27 24576.41 1132.09 o 2 0 1 12966.73 12709.87 234.01 o 3 0 1 169.84 136.49 20.20 o 4 0 1 8617.39 8695.47 171.51 o 5 0 1 695.33 734.59 13.52 o 6 0 1 2752.73 2887.33 45.75 o 7 0 1 38.20 36.56 4.64 o 8 0 1 541.75 573.23 24.96 o 9 0 1 15.15 17.90 5.94 o -9 1 1 59.37 79.91 17.37 o -8 1 1 84.13 105.98 11.32 o -7 1 1 221.01 234.83 14.37 o -6 1 1 1028.75 1014.94 18.14 o -5 1 1 1603.52 1528.48 26.85 o -4 1 1 958.16 922.45 16.71 o -3 1 1 12735.37 12850.43 177.84 o -2 1 1 861.49 861.69 13.34 o -1 1 1 24008.68 21383.95 272.62 o 0 1 1 1244.76 1340.68 17.45 o 1 1 1 24660.62 22147.35 347.29 o 2 1 1 743.96 741.31 15.17 o 3 1 1 12674.81 12745.52 203.69 o 4 1 1 928.90 879.25 19.01 o 5 1 1 1644.11 1622.15 27.40 o 6 1 1 1007.23 993.14 18.07 o 7 1 1 209.09 224.53 13.08 o 8 1 1 85.86 102.13 11.13 o 9 1 1 56.79 70.40 10.91 o -9 2 1 160.27 168.88 15.51 o -8 2 1 317.88 351.27 14.78 o -7 2 1 1952.56 1996.91 42.46 o -6 2 1 691.24 685.96 15.61 o -5 2 1 1470.11 1516.94 27.16 o -4 2 1 3735.25 3939.11 58.11 o -3 2 1 3011.41 2959.71 44.20 o -2 2 1 128.73 116.83 3.25 o -1 2 1 2074.51 2219.61 31.05 o 0 2 1 11481.06 11448.16 174.15 o 1 2 1 1889.64 1996.44 30.49 o 2 2 1 119.23 117.99 8.14 o 3 2 1 3071.76 3020.85 50.94 o 4 2 1 3629.40 3878.78 66.53 o 5 2 1 1589.66 1709.52 31.85 o 6 2 1 729.74 748.38 16.30 o 7 2 1 1912.69 1954.31 36.52 o 8 2 1 305.02 306.94 18.18 o 9 2 1 157.05 159.32 14.87 o -9 3 1 124.66 115.79 17.62 o -8 3 1 94.12 105.25 9.29 o -7 3 1 576.31 584.04 23.55 o -6 3 1 1608.54 1640.15 42.02 o -5 3 1 1090.21 1159.73 22.37 o -4 3 1 5711.52 5965.62 87.19 o -3 3 1 1603.75 1666.37 26.34 o -2 3 1 4292.50 4172.67 49.07 o -1 3 1 4209.28 4546.25 51.78 o 0 3 1 39573.26 33733.99 413.84 o 1 3 1 4043.19 4307.08 72.94 o 2 3 1 4263.39 4212.40 68.91 o 3 3 1 1588.79 1675.62 30.49 o 4 3 1 5849.91 6150.99 100.18 o 5 3 1 1003.60 1066.03 23.52 o 6 3 1 1571.53 1573.88 28.57 o 7 3 1 579.64 572.20 15.94 o 8 3 1 86.40 90.99 8.23 o 9 3 1 137.07 122.95 19.88 o -9 4 1 191.88 199.90 25.04 o -8 4 1 205.12 211.29 11.62 o -7 4 1 1262.05 1289.44 39.86 o -6 4 1 97.53 91.42 6.98 o -5 4 1 633.52 638.16 13.51 o -4 4 1 4718.71 4868.68 71.32 o -3 4 1 3966.22 4059.48 60.47 o -2 4 1 1223.90 1206.56 18.20 o -1 4 1 1430.11 1481.04 18.58 o 0 4 1 12280.19 12466.68 141.62 o 1 4 1 1388.67 1392.62 31.13 o 2 4 1 1405.72 1378.59 24.05 o 3 4 1 4137.26 4260.92 69.78 o 4 4 1 4695.68 4833.18 81.76 o 5 4 1 580.23 599.58 15.43 o 6 4 1 70.49 64.14 5.26 o 7 4 1 1261.15 1298.34 31.95 o 8 4 1 224.83 238.22 19.32 o 9 4 1 178.69 180.71 24.04 o -9 5 1 19.47 29.95 13.72 o -8 5 1 148.83 163.08 14.24 o -7 5 1 395.99 393.54 23.63 o -6 5 1 533.89 507.93 21.75 o -5 5 1 643.70 667.09 21.11 o -4 5 1 3875.22 3955.20 58.51 o -3 5 1 12232.52 12737.61 159.37 o -2 5 1 3089.02 3251.02 43.80 o -1 5 1 5734.76 6090.95 72.46 o 0 5 1 6408.39 6628.06 76.73 o 1 5 1 6167.71 6528.40 89.67 o 2 5 1 3212.85 3373.00 49.19 o 3 5 1 12213.76 12691.21 203.75 o 4 5 1 3787.47 3803.23 66.89 o 5 5 1 664.47 658.39 14.76 o 6 5 1 571.74 570.09 14.88 o 7 5 1 381.58 394.68 19.58 o 8 5 1 146.70 164.94 13.29 o 9 5 1 22.35 27.94 12.71 o -8 6 1 370.54 374.24 20.46 o -7 6 1 111.40 122.70 12.84 o -6 6 1 1415.93 1349.09 40.40 o -5 6 1 395.79 383.45 26.99 o -4 6 1 5772.85 6031.39 87.30 o -3 6 1 3037.33 3129.67 42.76 o -2 6 1 1252.56 1295.92 18.99 o -1 6 1 5801.53 5852.66 67.66 o 0 6 1 4233.95 4442.07 52.77 o 1 6 1 5604.09 5640.66 83.09 o 2 6 1 1138.27 1151.32 18.96 o 3 6 1 3032.16 3133.81 48.11 o 4 6 1 5775.57 5907.46 87.77 o 5 6 1 371.52 375.49 17.52 o 6 6 1 1381.64 1369.19 31.98 o 7 6 1 109.41 107.84 11.51 o 8 6 1 398.62 387.43 20.48 o -8 7 1 274.95 276.45 17.83 o -7 7 1 163.62 178.49 14.63 o -6 7 1 513.66 510.84 22.54 o -5 7 1 2009.26 1968.65 41.32 o -4 7 1 646.88 673.77 18.21 o -3 7 1 10155.28 10572.74 134.89 o -2 7 1 408.61 412.55 8.16 o -1 7 1 14757.60 15726.35 175.53 o 0 7 1 1.38 8.58 1.66 o 1 7 1 14122.49 15003.72 215.79 o 2 7 1 415.46 428.60 10.21 o 3 7 1 10106.81 10709.29 151.08 o 4 7 1 645.64 658.07 14.68 o 5 7 1 2085.07 2040.97 42.77 o 6 7 1 563.89 559.87 18.16 o 7 7 1 159.38 175.57 17.05 o 8 7 1 260.51 216.13 23.72 o -8 8 1 324.93 356.60 17.64 o -7 8 1 438.28 395.29 21.15 o -6 8 1 1188.23 1183.15 37.85 o -5 8 1 270.32 253.29 12.82 o -4 8 1 1074.96 1079.26 31.57 o -3 8 1 1427.20 1406.57 22.76 o -2 8 1 3038.34 3025.09 38.29 o -1 8 1 3486.56 3440.82 42.38 o 0 8 1 124.17 156.36 4.48 o 1 8 1 3396.46 3324.15 51.91 o 2 8 1 2973.37 2940.33 46.86 o 3 8 1 1496.21 1481.60 26.08 o 4 8 1 1137.15 1155.22 22.02 o 5 8 1 269.44 249.95 11.46 o 6 8 1 1123.09 1129.65 29.21 o 7 8 1 453.42 449.08 21.95 o 8 8 1 341.84 352.80 30.83 o -8 9 1 13.03 11.89 6.01 o -7 9 1 92.71 105.70 10.12 o -6 9 1 954.68 1001.88 41.50 o -5 9 1 1022.02 996.47 25.83 o -4 9 1 1571.46 1462.62 38.42 o -3 9 1 598.85 586.99 13.30 o -2 9 1 5475.64 5737.60 69.31 o -1 9 1 3457.06 3513.42 48.59 o 0 9 1 7047.37 7290.41 86.17 o 1 9 1 3466.33 3528.49 48.64 o 2 9 1 5399.59 5713.36 85.18 o 3 9 1 587.83 588.47 13.97 o 4 9 1 1569.61 1542.49 41.25 o 5 9 1 1015.22 956.78 46.37 o 6 9 1 947.46 987.38 33.13 o 7 9 1 89.51 104.20 18.18 o 8 9 1 10.97 19.38 10.38 o -7 10 1 217.57 237.80 13.46 o -6 10 1 151.86 144.80 11.04 o -5 10 1 1112.11 1125.67 25.01 o -4 10 1 198.09 183.95 8.82 o -3 10 1 1649.17 1612.90 27.36 o -2 10 1 3490.12 3630.17 46.35 o -1 10 1 311.87 298.02 8.34 o 0 10 1 696.70 729.37 12.56 o 1 10 1 307.90 300.98 8.37 o 2 10 1 3451.11 3584.30 56.79 o 3 10 1 1652.61 1635.42 29.65 o 4 10 1 187.11 177.44 17.87 o 5 10 1 1155.84 1140.51 35.45 o 6 10 1 183.88 183.32 13.30 o 7 10 1 209.56 209.09 22.97 o -7 11 1 35.20 44.26 7.79 o -6 11 1 163.34 177.90 12.26 o -5 11 1 324.41 324.38 12.23 o -4 11 1 605.29 574.36 16.38 o -3 11 1 1050.83 1003.91 19.86 o -2 11 1 2754.22 2705.66 40.44 o -1 11 1 518.28 548.69 16.61 o 0 11 1 2988.37 2914.59 38.16 o 1 11 1 510.31 512.97 13.05 o 2 11 1 2888.49 2808.26 82.17 o 3 11 1 1030.23 999.91 27.74 o 4 11 1 568.29 559.28 22.25 o 5 11 1 343.34 348.42 17.75 o 6 11 1 188.59 231.05 22.65 o 7 11 1 32.93 29.07 10.95 o -7 12 1 137.49 150.86 15.33 o -6 12 1 560.79 552.33 26.09 o -5 12 1 742.33 738.36 23.00 o -4 12 1 1333.38 1355.24 28.93 o -3 12 1 196.08 192.45 10.57 o -2 12 1 217.82 226.03 9.72 o -1 12 1 1053.93 1017.35 36.97 o 0 12 1 566.59 556.98 13.96 o 1 12 1 987.06 984.33 18.75 o 2 12 1 172.07 189.93 8.19 o 3 12 1 184.06 184.32 10.45 o 4 12 1 1386.51 1392.84 40.77 o 5 12 1 714.39 722.91 27.79 o 6 12 1 547.82 527.22 35.68 o 7 12 1 146.08 141.82 22.18 o -6 13 1 268.81 257.57 18.10 o -5 13 1 730.88 706.37 50.87 o -4 13 1 234.09 229.93 10.52 o -3 13 1 1292.59 1249.30 27.36 o -2 13 1 306.88 320.17 11.44 o -1 13 1 2995.85 2948.53 44.35 o 0 13 1 0.24 2.05 2.70 o 1 13 1 3056.65 3015.32 50.22 o 2 13 1 286.60 288.56 9.48 o 3 13 1 1337.15 1316.14 27.79 o 4 13 1 212.74 224.88 12.00 o 5 13 1 701.15 703.36 23.08 o 6 13 1 285.81 292.07 19.00 o -6 14 1 573.04 584.31 32.03 o -5 14 1 252.48 236.57 16.71 o -4 14 1 142.87 146.18 9.22 o -3 14 1 415.18 415.29 14.01 o -2 14 1 574.83 496.68 27.15 o -1 14 1 796.43 769.20 18.79 o 0 14 1 0.65 3.11 3.33 o 1 14 1 759.75 732.41 22.21 o 2 14 1 569.07 532.02 18.72 o 3 14 1 406.41 396.88 13.86 o 4 14 1 145.49 157.33 10.66 o 5 14 1 255.64 258.02 13.67 o 6 14 1 564.02 536.37 28.91 o -5 15 1 341.79 340.31 25.99 o -4 15 1 264.45 290.27 13.17 o -3 15 1 331.04 336.19 12.98 o -2 15 1 1059.68 1034.11 28.64 o -1 15 1 2329.55 2333.72 49.72 o 0 15 1 612.28 632.48 17.38 o 1 15 1 2330.59 2252.69 41.86 o 2 15 1 1035.53 990.83 28.27 o 3 15 1 323.96 319.75 14.91 o 4 15 1 260.07 270.62 13.83 o 5 15 1 347.27 372.56 20.36 o -5 16 1 404.37 396.78 32.47 o -4 16 1 25.05 39.68 5.54 o -3 16 1 191.04 196.80 12.42 o -2 16 1 558.73 563.14 21.27 o -1 16 1 52.43 63.14 8.31 o 0 16 1 267.99 277.36 11.32 o 1 16 1 54.71 53.53 7.64 o 2 16 1 560.46 565.60 20.53 o 3 16 1 202.13 215.91 12.57 o 4 16 1 26.29 34.45 8.51 o 5 16 1 400.94 409.30 33.03 o -4 17 1 211.17 233.44 13.89 o -3 17 1 32.94 41.20 6.98 o -2 17 1 1130.69 1139.72 47.26 o -1 17 1 49.49 45.42 7.41 o 0 17 1 772.12 743.23 20.12 o 1 17 1 44.32 45.02 7.46 o 2 17 1 1134.42 1128.82 31.95 o 3 17 1 31.05 31.22 6.42 o 4 17 1 201.35 240.52 21.39 o -2 18 1 172.52 220.02 13.34 o -1 18 1 24.96 28.97 6.43 o 0 18 1 126.35 129.41 10.70 o 1 18 1 25.34 31.80 6.36 o 2 18 1 188.44 210.95 13.05 o 0 0 2 6870.51 6981.20 136.81 o 1 0 2 9963.88 9799.10 138.27 o 2 0 2 46741.32 40893.93 1365.77 o 3 0 2 16298.36 16309.64 260.32 o 4 0 2 315.60 295.15 8.08 o 5 0 2 369.80 336.27 8.05 o 6 0 2 1735.52 1704.84 33.68 o 7 0 2 1970.30 2003.51 57.58 o 8 0 2 9.16 13.15 7.80 o 9 0 2 97.64 112.62 12.87 o -9 1 2 155.15 179.20 24.32 o -8 1 2 190.27 201.01 10.82 o -7 1 2 688.40 694.89 20.57 o -6 1 2 402.62 421.32 10.93 o -5 1 2 1207.20 1190.22 21.70 o -4 1 2 8229.32 8583.52 123.17 o -3 1 2 4217.49 4414.76 62.72 o -2 1 2 8037.82 8143.88 140.62 o -1 1 2 2506.15 2492.50 35.44 o 0 1 2 47359.61 33008.60 1005.59 o 1 1 2 2392.09 2407.72 35.23 o 2 1 2 8896.88 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