#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181053 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213371.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_2213371_Fobs loop_ _publ_author_name 'Zhu, Qi-Yong' 'Wei, Yi-Jun' 'Wang, Feng-Wu' _publ_section_title ; Dibromido{4-chloro-2-[3-(dimethylamino)propyliminomethyl]phenolato}zinc(II) ; _journal_coeditor_code HG2197 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1431 _journal_page_last m1432 _journal_volume 63 _journal_year 2007 _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 91.886 _cell_angle_gamma 90.000 _cell_length_a 7.1032 _cell_length_b 14.8507 _cell_length_c 16.0580 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file hg2197Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.27 _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 2225.84 2386.20 138.69 o 4 0 0 2737.19 2260.93 119.64 o 6 0 0 1375.25 1371.85 146.85 o 8 0 0 998.23 1539.06 220.63 o 1 1 0 644.70 940.01 36.37 o 2 1 0 29175.88 28305.11 972.51 o 3 1 0 184.10 279.95 20.76 o 4 1 0 2695.70 3005.63 107.96 o 5 1 0 1709.64 1638.21 71.62 o 6 1 0 5881.82 5983.12 226.90 o 7 1 0 5.03 27.10 43.78 o 8 1 0 413.99 588.71 83.00 o 0 2 0 28425.67 28916.15 1285.82 o 1 2 0 4341.40 5984.47 191.35 o 2 2 0 10069.07 10472.63 365.85 o 3 2 0 12.94 80.37 16.09 o 4 2 0 2407.21 2506.39 92.21 o 5 2 0 446.61 400.15 40.54 o 6 2 0 247.29 218.85 36.35 o 7 2 0 898.53 760.56 83.69 o 8 2 0 163.44 36.73 56.89 o 1 3 0 7885.22 9900.72 315.51 o 2 3 0 23266.40 23536.53 811.10 o 3 3 0 2752.97 2508.65 108.97 o 4 3 0 1215.91 1221.36 54.33 o 5 3 0 141.58 119.16 27.89 o 6 3 0 745.03 733.75 111.46 o 7 3 0 30.04 69.96 48.78 o 8 3 0 638.22 611.43 184.32 o 0 4 0 7726.92 5821.86 269.63 o 1 4 0 2979.70 2952.32 99.15 o 2 4 0 3301.76 3630.35 132.90 o 3 4 0 2495.76 2608.44 101.24 o 4 4 0 28051.15 27177.03 947.73 o 5 4 0 112.69 70.01 31.81 o 6 4 0 137.51 103.54 39.70 o 7 4 0 7.96 2.38 42.20 o 8 4 0 110.04 124.31 66.35 o 1 5 0 8671.75 9574.81 307.69 o 2 5 0 12089.43 11569.94 404.31 o 3 5 0 1976.73 2201.81 103.21 o 4 5 0 1447.32 1443.03 71.18 o 5 5 0 1608.41 1627.97 136.10 o 6 5 0 169.87 209.91 46.23 o 7 5 0 438.08 443.30 63.11 o 8 5 0 325.84 335.91 79.89 o 0 6 0 8409.72 9829.08 449.00 o 1 6 0 1727.49 1444.63 56.65 o 2 6 0 11262.14 12442.41 399.49 o 3 6 0 1395.41 1477.59 80.77 o 4 6 0 1244.59 1370.35 82.36 o 5 6 0 786.59 716.35 63.35 o 6 6 0 870.79 700.77 68.74 o 7 6 0 93.48 95.91 49.88 o 8 6 0 140.02 61.92 74.40 o 1 7 0 1430.65 1175.35 50.52 o 2 7 0 3673.31 3106.11 108.96 o 3 7 0 1962.94 1730.56 124.70 o 4 7 0 2549.66 2589.56 128.02 o 5 7 0 99.48 121.20 39.31 o 6 7 0 901.03 873.04 103.69 o 7 7 0 400.35 444.88 66.33 o 8 7 0 233.71 114.77 71.29 o 0 8 0 36732.79 37572.55 2085.06 o 1 8 0 3910.49 4202.45 145.35 o 2 8 0 474.05 485.13 37.28 o 3 8 0 267.97 234.99 37.40 o 4 8 0 23.07 14.40 31.72 o 5 8 0 116.12 93.43 40.45 o 6 8 0 514.49 402.62 89.76 o 7 8 0 678.15 767.31 81.71 o 8 8 0 46.42 -86.48 57.65 o 1 9 0 67.95 51.73 18.34 o 2 9 0 31.07 58.96 24.09 o 3 9 0 110.88 132.59 60.24 o 4 9 0 88.23 64.40 36.20 o 5 9 0 1261.78 1068.37 82.64 o 6 9 0 244.84 271.27 57.11 o 7 9 0 0.40 8.22 52.82 o 0 10 0 53.14 31.54 42.14 o 1 10 0 136.46 121.69 27.95 o 2 10 0 3365.15 3267.08 153.75 o 3 10 0 124.66 61.23 35.11 o 4 10 0 1616.97 1400.53 94.07 o 5 10 0 986.43 990.25 84.43 o 6 10 0 4.67 -13.75 49.05 o 7 10 0 52.72 -14.24 55.92 o 1 11 0 863.68 869.63 58.91 o 2 11 0 1961.53 1947.94 110.84 o 3 11 0 1204.21 1178.37 85.38 o 4 11 0 72.38 9.01 38.11 o 5 11 0 37.67 15.86 60.98 o 6 11 0 33.28 3.11 51.57 o 7 11 0 112.88 113.93 67.43 o 0 12 0 181.28 125.16 107.99 o 1 12 0 187.88 250.52 43.87 o 2 12 0 437.78 313.10 56.49 o 3 12 0 2583.73 2209.33 146.92 o 4 12 0 982.17 1039.82 88.44 o 5 12 0 130.95 177.63 57.77 o 6 12 0 143.90 117.96 60.55 o 1 13 0 907.84 800.54 70.08 o 2 13 0 9.98 -13.43 60.77 o 3 13 0 122.31 79.41 49.79 o 4 13 0 92.07 41.89 46.61 o 5 13 0 44.66 73.06 51.73 o 6 13 0 146.82 32.72 62.00 o 0 14 0 734.58 602.97 100.74 o 1 14 0 636.93 655.25 81.73 o 2 14 0 171.36 98.96 50.75 o 3 14 0 2.15 -38.64 42.28 o 4 14 0 4.60 10.32 47.68 o 5 14 0 39.53 44.24 53.94 o 1 15 0 351.56 224.84 63.78 o 2 15 0 188.07 270.05 71.19 o 3 15 0 410.24 397.51 66.54 o 4 15 0 87.13 -14.12 51.25 o 5 15 0 198.79 157.95 81.99 o 0 16 0 868.18 787.74 170.63 o 1 16 0 318.07 391.35 119.83 o 2 16 0 83.19 72.65 81.66 o 3 16 0 32.70 145.98 67.06 o 4 16 0 35.39 22.46 63.46 o 1 17 0 7.45 37.82 81.41 o 2 17 0 39.65 -21.09 63.42 o 3 17 0 0.45 7.14 70.41 o 0 18 0 5.48 83.52 124.00 o 1 18 0 5.90 76.58 87.24 o 2 18 0 104.43 -49.28 129.90 o -7 0 1 200.94 256.56 109.68 o -5 0 1 5518.17 5116.24 307.85 o -3 0 1 10473.42 10392.45 473.11 o -1 0 1 20120.72 18848.38 1043.05 o 1 0 1 3975.41 5367.85 294.11 o 3 0 1 3462.81 3061.80 181.17 o 5 0 1 6317.41 6451.10 310.28 o 7 0 1 3125.41 2852.14 210.79 o -8 1 1 21.82 -3.89 74.69 o -7 1 1 2043.52 2020.25 137.34 o -6 1 1 189.58 159.80 33.68 o -5 1 1 1966.85 2174.17 87.08 o -4 1 1 1547.28 1470.36 61.15 o -3 1 1 418.45 724.08 34.31 o -2 1 1 13977.76 16138.49 511.41 o -1 1 1 16752.58 18763.21 590.61 o 0 1 1 1357.03 1927.75 62.88 o 1 1 1 22468.01 22885.17 783.96 o 2 1 1 130.39 150.40 16.26 o 3 1 1 548.09 795.30 45.28 o 4 1 1 196.98 348.45 31.32 o 5 1 1 2008.67 2132.05 87.10 o 6 1 1 1905.91 1821.15 107.30 o 7 1 1 929.50 916.30 109.26 o 8 1 1 1.42 19.15 57.25 o -8 2 1 364.07 402.53 75.70 o -7 2 1 136.56 196.39 57.74 o -6 2 1 673.30 781.29 74.52 o -5 2 1 1294.84 1201.96 74.17 o -4 2 1 8381.65 8569.99 280.76 o -3 2 1 127.28 196.01 19.60 o -2 2 1 692.29 422.87 22.32 o -1 2 1 392.31 491.29 36.97 o 0 2 1 10.55 11.96 13.71 o 1 2 1 22200.40 26436.66 1010.31 o 2 2 1 15.16 68.03 15.52 o 3 2 1 5134.20 5474.96 218.58 o 4 2 1 651.75 556.99 44.95 o 5 2 1 3461.95 3441.44 139.20 o 6 2 1 228.10 152.67 34.41 o 7 2 1 185.34 161.75 53.88 o 8 2 1 369.35 476.57 123.65 o -8 3 1 90.86 117.69 77.85 o -7 3 1 433.50 389.67 67.77 o -6 3 1 930.58 777.88 66.37 o -5 3 1 5277.03 4901.79 188.48 o -4 3 1 1243.10 1174.81 82.51 o -3 3 1 47831.68 48067.48 1668.44 o -2 3 1 179.88 222.67 18.10 o -1 3 1 1600.20 1908.84 71.43 o 0 3 1 3902.14 3125.56 112.83 o 1 3 1 21901.31 22658.37 778.23 o 2 3 1 536.07 611.52 31.14 o 3 3 1 8674.93 8459.19 300.11 o 4 3 1 1476.59 1389.73 66.57 o 5 3 1 2403.13 2096.68 96.57 o 6 3 1 507.15 479.86 95.65 o 7 3 1 77.79 112.27 55.13 o 8 3 1 0.19 51.41 72.42 o -8 4 1 9.45 119.30 98.85 o -7 4 1 75.81 98.83 47.39 o -6 4 1 710.56 879.95 71.69 o -5 4 1 1337.38 1251.36 110.40 o -4 4 1 31.86 11.97 21.41 o -3 4 1 1207.55 1736.13 73.50 o -2 4 1 1755.07 1706.35 67.75 o -1 4 1 23659.43 22392.38 771.36 o 0 4 1 1035.31 1260.81 47.35 o 1 4 1 49914.48 52397.18 1646.72 o 2 4 1 5230.13 5521.49 181.73 o 3 4 1 37983.82 38326.03 1319.54 o 4 4 1 611.55 566.44 38.75 o 5 4 1 33.90 8.61 24.79 o 6 4 1 247.69 261.81 47.69 o 7 4 1 155.67 92.87 46.66 o 8 4 1 13.86 62.35 63.20 o -8 5 1 84.87 124.82 69.38 o -7 5 1 781.66 542.43 67.35 o -6 5 1 791.68 748.07 68.94 o -5 5 1 2198.23 2234.89 187.16 o -4 5 1 2389.09 2570.91 120.68 o -3 5 1 20829.46 21805.55 855.06 o -2 5 1 258.60 251.51 34.81 o -1 5 1 1894.04 2742.06 94.04 o 0 5 1 66.47 44.95 11.21 o 1 5 1 317.56 208.69 32.92 o 2 5 1 45.58 117.03 15.03 o 3 5 1 847.93 804.75 43.80 o 4 5 1 467.01 461.36 45.64 o 5 5 1 2269.46 2356.17 122.27 o 6 5 1 3.77 -60.12 40.08 o 7 5 1 5.30 -12.64 45.22 o 8 5 1 324.87 275.77 74.00 o -8 6 1 238.04 346.65 81.56 o -7 6 1 8.71 88.44 48.84 o -6 6 1 139.45 194.35 47.32 o -5 6 1 354.65 310.51 45.52 o -4 6 1 1622.68 1612.19 90.32 o -3 6 1 308.02 339.34 37.41 o -2 6 1 3530.17 3059.65 117.03 o -1 6 1 8103.81 8690.59 281.61 o 0 6 1 992.41 1154.18 52.58 o 1 6 1 657.36 716.88 34.45 o 2 6 1 659.39 994.39 43.73 o 3 6 1 136.36 180.95 23.21 o 4 6 1 15.70 10.33 26.87 o 5 6 1 4032.71 3958.39 180.99 o 6 6 1 53.65 4.05 41.40 o 7 6 1 518.80 493.04 68.66 o 8 6 1 310.91 359.51 71.48 o -8 7 1 157.38 191.30 64.97 o -7 7 1 1740.31 1781.15 122.82 o -6 7 1 74.44 47.19 42.27 o -5 7 1 796.33 787.13 93.11 o -4 7 1 2189.91 2026.95 108.11 o -3 7 1 221.76 173.89 31.49 o -2 7 1 1809.10 1759.64 76.46 o -1 7 1 12048.01 12025.42 387.81 o 0 7 1 6208.64 5176.03 173.71 o 1 7 1 25226.18 26050.91 826.02 o 2 7 1 56.39 6.55 13.68 o 3 7 1 310.57 318.41 38.66 o 4 7 1 151.32 151.06 35.31 o 5 7 1 1393.24 1226.84 85.46 o 6 7 1 207.73 255.12 56.43 o 7 7 1 767.68 777.61 92.92 o 8 7 1 141.27 183.96 67.15 o -8 8 1 4.69 49.15 63.46 o -7 8 1 0.35 -39.64 48.76 o -6 8 1 176.22 271.75 55.42 o -5 8 1 2117.05 1934.03 114.08 o -4 8 1 459.07 444.72 49.98 o -3 8 1 3831.62 3346.13 236.98 o -2 8 1 2109.01 1789.49 80.83 o -1 8 1 9123.67 8939.33 321.07 o 0 8 1 723.80 660.06 37.46 o 1 8 1 8.30 37.23 16.08 o 2 8 1 6455.86 6782.46 226.05 o 3 8 1 818.94 896.98 72.66 o 4 8 1 914.55 807.26 67.08 o 5 8 1 1213.12 1156.12 85.94 o 6 8 1 579.74 578.35 69.29 o 7 8 1 1444.29 1429.11 173.47 o 8 8 1 81.53 98.02 65.53 o -7 9 1 399.34 396.72 69.34 o -6 9 1 719.63 698.64 76.20 o -5 9 1 303.02 237.98 81.72 o -4 9 1 465.98 501.51 56.07 o -3 9 1 796.72 795.70 63.98 o -2 9 1 2183.93 2246.05 132.08 o -1 9 1 1962.66 1876.71 76.07 o 0 9 1 3847.38 4154.29 145.82 o 1 9 1 6734.75 6852.42 252.29 o 2 9 1 17.99 47.36 22.70 o 3 9 1 9.72 1.22 28.99 o 4 9 1 424.04 466.18 85.77 o 5 9 1 36.72 123.52 46.46 o 6 9 1 397.09 354.98 58.95 o 7 9 1 8.22 -25.33 52.25 o -7 10 1 64.53 79.32 59.64 o -6 10 1 474.14 628.85 89.19 o -5 10 1 469.54 439.40 62.10 o -4 10 1 867.68 726.22 80.09 o -3 10 1 9.28 13.48 32.51 o -2 10 1 527.83 376.58 44.93 o -1 10 1 187.50 197.70 31.68 o 0 10 1 75.05 149.25 27.25 o 1 10 1 2191.93 2422.48 94.52 o 2 10 1 550.27 534.60 52.28 o 3 10 1 1599.95 1387.18 89.65 o 4 10 1 579.20 568.52 60.58 o 5 10 1 259.85 266.11 53.95 o 6 10 1 84.80 127.05 60.16 o 7 10 1 64.95 123.01 60.84 o -7 11 1 54.60 99.85 61.43 o -6 11 1 79.54 120.78 56.48 o -5 11 1 360.18 321.43 78.99 o -4 11 1 1351.22 1239.42 92.99 o -3 11 1 3676.80 3347.85 162.34 o -2 11 1 228.68 229.03 45.47 o -1 11 1 669.13 694.72 52.46 o 0 11 1 1663.36 1774.94 78.61 o 1 11 1 1204.95 1197.30 69.34 o 2 11 1 91.67 87.73 42.33 o 3 11 1 1918.33 1733.50 118.51 o 4 11 1 2395.70 2328.65 140.05 o 5 11 1 244.31 183.14 55.63 o 6 11 1 1.92 32.00 51.94 o 7 11 1 0.70 30.02 64.98 o -6 12 1 199.85 132.09 75.73 o -5 12 1 33.06 45.32 49.01 o -4 12 1 303.22 331.56 72.11 o -3 12 1 94.03 91.03 41.99 o -2 12 1 1629.77 1551.81 99.52 o -1 12 1 686.38 679.89 62.31 o 0 12 1 4.18 6.02 34.41 o 1 12 1 1504.70 1681.98 88.43 o 2 12 1 1535.36 1518.27 108.77 o 3 12 1 2298.54 2385.83 227.98 o 4 12 1 390.81 352.77 69.82 o 5 12 1 3.87 -38.28 46.46 o 6 12 1 163.87 237.58 64.75 o -6 13 1 53.26 74.97 63.20 o -5 13 1 382.23 396.40 68.20 o -4 13 1 448.57 398.90 63.06 o -3 13 1 789.69 907.59 81.85 o -2 13 1 274.30 402.11 55.59 o -1 13 1 110.22 136.23 40.50 o 0 13 1 86.43 86.59 38.45 o 1 13 1 166.85 328.35 63.48 o 2 13 1 46.34 53.74 39.88 o 3 13 1 3.01 -39.07 42.30 o 4 13 1 241.39 366.07 64.18 o 5 13 1 208.81 244.36 59.27 o 6 13 1 14.41 -11.84 58.96 o -5 14 1 2.29 -33.80 51.81 o -4 14 1 25.05 -15.92 46.04 o -3 14 1 21.78 42.49 46.37 o -2 14 1 522.85 560.08 72.71 o -1 14 1 761.22 741.22 85.30 o 0 14 1 0.83 23.36 39.79 o 1 14 1 133.66 80.78 79.03 o 2 14 1 2.58 -61.20 40.80 o 3 14 1 18.42 9.06 51.30 o 4 14 1 3.48 80.51 49.42 o 5 14 1 417.99 233.45 65.14 o -5 15 1 153.08 146.24 65.36 o -4 15 1 85.20 102.46 56.01 o -3 15 1 0.79 -65.67 44.72 o -2 15 1 27.34 39.40 55.84 o -1 15 1 298.20 334.31 83.67 o 0 15 1 1314.15 1472.67 165.62 o 1 15 1 182.91 167.93 62.36 o 2 15 1 49.15 18.63 58.21 o 3 15 1 42.62 -69.96 49.23 o 4 15 1 81.06 113.16 54.51 o 5 15 1 1.06 -39.28 55.88 o -4 16 1 46.95 112.58 57.78 o -3 16 1 45.10 26.73 51.50 o -2 16 1 238.12 226.86 69.85 o -1 16 1 23.91 -40.05 75.92 o 0 16 1 319.77 305.61 92.50 o 1 16 1 21.75 -49.38 94.89 o 2 16 1 316.11 441.80 115.96 o 3 16 1 51.85 -88.36 58.91 o 4 16 1 320.76 205.71 81.67 o -3 17 1 109.44 96.84 75.78 o -2 17 1 38.23 19.49 92.71 o -1 17 1 61.88 172.98 67.17 o 0 17 1 131.70 146.67 163.56 o 1 17 1 39.21 25.70 87.00 o 2 17 1 0.06 -43.73 61.81 o 3 17 1 29.36 -67.37 65.75 o -2 18 1 31.62 111.83 72.96 o -1 18 1 0.95 -31.32 97.90 o 0 18 1 52.08 -82.56 82.65 o 1 18 1 7.88 77.90 98.93 o 2 18 1 138.31 -18.52 70.17 o -8 0 2 1162.76 1533.14 222.02 o -6 0 2 2278.58 2297.59 170.73 o -4 0 2 13.52 -24.16 18.50 o -2 0 2 11953.58 12003.34 539.58 o 0 0 2 4298.39 3587.15 203.57 o 2 0 2 14645.75 16414.92 889.87 o 4 0 2 22120.91 20712.38 1129.74 o 6 0 2 706.33 790.47 76.95 o 8 0 2 3.55 120.29 106.02 o -8 1 2 57.33 183.85 81.21 o -7 1 2 1138.29 1210.06 103.03 o -6 1 2 590.04 578.79 55.71 o -5 1 2 15.66 -6.85 18.96 o -4 1 2 40.20 52.18 16.47 o -3 1 2 3477.22 2785.00 96.22 o -2 1 2 61257.40 63519.21 1994.12 o -1 1 2 2887.21 2440.43 80.73 o 0 1 2 30028.96 32113.45 1008.82 o 1 1 2 139.08 128.45 10.50 o 2 1 2 1805.21 1338.19 54.73 o 3 1 2 321.68 242.68 26.05 o 4 1 2 706.10 800.42 51.68 o 5 1 2 22.18 45.17 25.17 o 6 1 2 2219.45 2201.90 186.54 o 7 1 2 0.87 -52.65 35.10 o 8 1 2 582.89 465.52 168.06 o -8 2 2 413.26 451.15 79.22 o -7 2 2 103.44 114.54 51.68 o -6 2 2 2464.68 2490.20 151.42 o -5 2 2 3942.98 3817.68 150.42 o -4 2 2 1293.57 1293.14 55.71 o -3 2 2 7.53 15.28 11.74 o -2 2 2 1658.80 1579.28 56.37 o -1 2 2 9274.11 10013.04 317.97 o 0 2 2 4514.77 4460.42 144.89 o 1 2 2 8496.06 8047.48 281.41 o 2 2 2 1914.22 2486.87 93.50 o 3 2 2 582.41 707.27 47.31 o 4 2 2 562.33 561.00 62.27 o 5 2 2 67.68 30.30 32.45 o 6 2 2 210.13 182.01 37.02 o 7 2 2 62.23 72.75 50.90 o 8 2 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