#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:22:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181012 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209203.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_2209203_Fobs loop_ _publ_author_name 'Ma, Jun-Ying' 'Lv, Ben-Lian' 'Gu, Shao-Hua' 'Guo, Jin-Wu' 'Yin, Wei-Ping' _publ_section_title ; Dibromo{2-[2-(methylamino)ethyliminomethyl]phenolato}zinc(II) ; _journal_coeditor_code HG2036 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1322 _journal_page_last m1323 _journal_volume 62 _journal_year 2006 _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 90.990 _cell_angle_gamma 90.000 _cell_length_a 10.5993 _cell_length_b 7.4257 _cell_length_c 17.6239 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file hg2036Isup2.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 237.55 _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 1799.12 1680.51 64.34 o 4 0 0 1969.72 2085.01 84.40 o 6 0 0 4140.30 3874.11 152.37 o 8 0 0 24.37 36.84 44.44 o 10 0 0 816.35 703.23 78.84 o 12 0 0 1489.46 1498.77 187.56 o 1 1 0 2275.68 2350.05 59.97 o 2 1 0 1336.04 1380.19 38.43 o 3 1 0 1280.47 1275.12 43.96 o 4 1 0 18927.08 18587.76 459.82 o 5 1 0 770.35 727.58 30.52 o 6 1 0 1558.78 1395.74 49.15 o 7 1 0 11.23 -3.20 17.91 o 8 1 0 993.55 992.62 75.93 o 9 1 0 1.76 -0.25 30.56 o 10 1 0 7257.91 7454.83 295.83 o 11 1 0 188.84 182.62 53.11 o 12 1 0 3.32 -36.06 48.60 o 13 1 0 7.09 -3.75 77.70 o 0 2 0 47033.49 46324.83 1593.63 o 1 2 0 7568.44 7554.56 187.94 o 2 2 0 2099.51 2127.90 57.71 o 3 2 0 1025.62 1108.25 35.17 o 4 2 0 3955.80 4007.45 107.20 o 5 2 0 11111.43 10954.73 277.58 o 6 2 0 3207.63 3120.90 90.21 o 7 2 0 1552.55 1515.05 85.55 o 8 2 0 666.45 721.55 43.90 o 9 2 0 1374.84 1425.45 91.88 o 10 2 0 614.28 562.67 64.77 o 11 2 0 695.97 837.23 79.83 o 12 2 0 83.68 -2.93 53.22 o 13 2 0 35.53 -30.78 57.50 o 1 3 0 14693.07 14732.23 364.52 o 2 3 0 7735.95 8044.58 202.86 o 3 3 0 20.59 50.34 11.12 o 4 3 0 5207.65 5154.87 135.70 o 5 3 0 2167.22 2231.16 76.48 o 6 3 0 1697.94 1626.09 63.21 o 7 3 0 109.29 117.73 29.73 o 8 3 0 1211.82 1091.19 63.36 o 9 3 0 0.01 -2.63 33.32 o 10 3 0 412.21 518.82 55.80 o 11 3 0 1300.55 1224.99 140.92 o 12 3 0 2.52 1.45 55.91 o 13 3 0 61.51 -72.17 70.22 o 0 4 0 231.32 275.45 24.11 o 1 4 0 2109.44 2171.68 63.02 o 2 4 0 955.90 1007.30 37.65 o 3 4 0 4652.04 4456.08 119.41 o 4 4 0 8299.38 8013.83 206.48 o 5 4 0 2713.39 2777.17 89.46 o 6 4 0 977.73 966.00 65.70 o 7 4 0 575.11 555.57 47.69 o 8 4 0 1339.24 1367.42 74.64 o 9 4 0 854.55 914.19 74.57 o 10 4 0 42.99 30.77 46.12 o 11 4 0 480.31 483.49 72.72 o 12 4 0 69.94 56.80 74.43 o 1 5 0 3421.69 3307.13 92.85 o 2 5 0 1160.14 1173.72 42.41 o 3 5 0 72.21 75.53 18.75 o 4 5 0 277.30 297.09 27.83 o 5 5 0 156.27 117.50 35.79 o 6 5 0 2348.58 2434.70 101.94 o 7 5 0 3020.33 3083.62 171.88 o 8 5 0 837.59 906.45 64.79 o 9 5 0 36.40 21.04 40.93 o 10 5 0 50.11 79.20 47.03 o 11 5 0 279.25 235.51 57.86 o 0 6 0 720.49 754.45 49.23 o 1 6 0 284.52 293.55 24.33 o 2 6 0 621.27 688.47 34.05 o 3 6 0 5208.90 5261.27 159.89 o 4 6 0 1005.67 999.89 55.05 o 5 6 0 153.09 160.80 35.50 o 6 6 0 102.69 133.32 35.52 o 7 6 0 25.54 28.56 34.18 o 8 6 0 5.29 50.69 40.86 o 9 6 0 6.42 -22.77 51.02 o 10 6 0 24.20 54.53 69.50 o 1 7 0 121.69 47.92 30.41 o 2 7 0 195.20 279.49 51.61 o 3 7 0 709.25 682.23 72.89 o 4 7 0 162.19 216.26 64.11 o 5 7 0 523.28 522.20 109.49 o 6 7 0 40.29 -6.91 64.11 o 7 7 0 2057.75 2415.97 166.72 o 8 7 0 57.39 37.41 77.24 o 9 7 0 0.65 -53.81 73.90 o 0 8 0 20.97 5.80 80.85 o 1 8 0 1.41 44.95 45.08 o 2 8 0 214.53 178.94 68.75 o 3 8 0 1540.46 1677.75 133.75 o 5 8 0 397.80 348.44 101.93 o 6 8 0 17.35 36.82 75.93 o 7 8 0 2.93 1.10 74.74 o 1 9 0 1.03 96.04 92.52 o 2 9 0 432.33 598.67 161.15 o 3 9 0 0.20 -52.09 86.47 o 4 9 0 60.36 -81.84 106.90 o -13 0 1 64.38 63.01 102.39 o -11 0 1 1400.71 1102.56 102.63 o -9 0 1 3614.15 3334.63 182.36 o -7 0 1 5786.29 5592.76 243.35 o -5 0 1 14978.40 14525.08 514.07 o -3 0 1 50676.30 48344.64 1670.16 o -1 0 1 19296.09 18026.37 1089.39 o 1 0 1 1969.20 2185.01 78.40 o 3 0 1 22650.18 23792.97 825.72 o 5 0 1 1885.49 1864.01 80.15 o 7 0 1 2170.18 2188.38 100.56 o 9 0 1 9244.81 9189.04 875.01 o 11 0 1 444.40 381.48 109.67 o 13 0 1 3.53 82.33 103.32 o -13 1 1 868.07 1031.98 122.03 o -12 1 1 59.06 82.88 56.42 o -11 1 1 8.10 -44.41 45.42 o -10 1 1 2.76 -11.02 34.82 o -9 1 1 11.87 -4.51 29.90 o -8 1 1 1082.56 1066.16 51.70 o -7 1 1 355.48 342.39 30.28 o -6 1 1 1256.20 1167.43 44.28 o -5 1 1 283.73 291.03 20.03 o -4 1 1 942.95 917.70 33.42 o -3 1 1 16001.43 16044.36 395.90 o -2 1 1 880.91 941.63 32.36 o -1 1 1 18348.49 20095.52 491.34 o 0 1 1 2232.23 2304.37 59.51 o 1 1 1 27257.75 28585.25 697.05 o 2 1 1 7846.49 8138.41 202.09 o 3 1 1 6117.06 6393.90 162.15 o 4 1 1 2311.51 2239.39 63.80 o 5 1 1 12363.59 12214.34 306.73 o 6 1 1 8.08 6.72 15.85 o 7 1 1 2026.87 1986.28 65.91 o 8 1 1 2326.59 2411.37 86.01 o 9 1 1 3485.39 3454.33 131.92 o 10 1 1 57.98 29.25 42.73 o 11 1 1 305.81 320.02 58.08 o 12 1 1 299.88 269.00 81.36 o 13 1 1 869.78 958.44 120.05 o -13 2 1 3.75 -13.49 58.96 o -12 2 1 782.75 639.40 79.00 o -11 2 1 260.80 243.88 59.52 o -10 2 1 80.31 101.62 47.19 o -9 2 1 2807.11 2795.43 114.72 o -8 2 1 4.36 18.22 24.61 o -7 2 1 436.09 494.59 34.92 o -6 2 1 114.77 144.19 22.16 o -5 2 1 14567.53 14462.85 362.35 o -4 2 1 3302.17 3369.11 91.50 o -3 2 1 6225.46 5933.38 151.24 o -2 2 1 25798.04 26001.94 637.02 o -1 2 1 118.88 148.91 9.17 o 0 2 1 5133.35 5396.11 135.54 o 1 2 1 9312.22 9708.21 240.49 o 2 2 1 21364.97 21688.99 532.72 o 3 2 1 4411.29 4163.35 108.67 o 4 2 1 859.11 824.30 31.37 o 5 2 1 107.44 164.47 17.50 o 6 2 1 49.53 78.20 17.49 o 7 2 1 25.31 17.35 21.27 o 8 2 1 190.33 284.78 37.01 o 9 2 1 2161.41 2377.77 111.09 o 10 2 1 875.32 872.78 74.90 o 11 2 1 72.34 82.61 49.60 o 12 2 1 172.27 126.06 57.96 o 13 2 1 110.77 75.56 80.39 o -13 3 1 108.51 143.13 80.61 o -12 3 1 769.41 756.02 86.00 o -11 3 1 95.64 30.74 60.37 o -10 3 1 26.15 39.63 47.53 o -9 3 1 953.82 1082.75 83.03 o -8 3 1 3926.22 3949.88 147.11 o -7 3 1 8.94 32.84 23.58 o -6 3 1 2251.19 2241.71 79.83 o -5 3 1 4489.45 4346.97 118.01 o -4 3 1 216.10 239.38 17.70 o -3 3 1 910.45 971.34 33.87 o -2 3 1 10511.26 10741.56 268.41 o -1 3 1 3093.38 3066.70 81.58 o 0 3 1 1382.18 1365.47 40.69 o 1 3 1 85.24 91.16 11.75 o 2 3 1 2602.43 2551.07 69.99 o 3 3 1 2804.38 2686.94 74.59 o 4 3 1 1716.91 1542.81 49.62 o 5 3 1 13693.82 13248.23 334.30 o 6 3 1 29.16 48.78 20.01 o 7 3 1 47.34 25.33 26.02 o 8 3 1 6050.54 6321.11 215.24 o 9 3 1 98.55 43.87 35.78 o 10 3 1 157.74 161.96 42.75 o 11 3 1 442.46 568.51 71.66 o 12 3 1 84.25 83.86 58.45 o 13 3 1 2.13 -95.47 63.64 o -12 4 1 386.50 313.45 71.78 o -11 4 1 77.57 66.42 102.57 o -10 4 1 16.23 -21.95 50.71 o -9 4 1 160.43 140.23 41.39 o -8 4 1 617.54 649.92 54.70 o -7 4 1 2098.89 2060.07 90.42 o -6 4 1 977.44 872.34 71.34 o -5 4 1 3854.78 3510.85 110.07 o -4 4 1 154.05 172.09 18.20 o -3 4 1 9.17 48.83 15.24 o -2 4 1 13253.82 13280.80 332.44 o -1 4 1 373.35 365.39 19.30 o 0 4 1 413.97 423.09 22.98 o 1 4 1 9498.25 9483.26 239.58 o 2 4 1 4772.32 4858.23 127.83 o 3 4 1 732.96 714.53 31.27 o 4 4 1 975.18 958.21 58.94 o 5 4 1 3491.33 3586.01 121.76 o 6 4 1 1921.60 1860.60 82.03 o 7 4 1 1410.49 1280.30 86.29 o 8 4 1 10.02 56.09 33.60 o 9 4 1 125.17 110.98 40.53 o 10 4 1 109.13 109.95 43.95 o 11 4 1 83.07 -1.98 45.37 o 12 4 1 456.59 478.96 76.68 o -11 5 1 1.48 -24.46 54.19 o -10 5 1 697.06 759.19 69.80 o -9 5 1 763.02 790.45 89.69 o -8 5 1 285.91 321.74 49.85 o -7 5 1 19.73 41.94 33.86 o -6 5 1 652.54 658.33 59.39 o -5 5 1 3056.90 3010.03 113.35 o -4 5 1 2087.13 2166.61 68.52 o -3 5 1 939.65 1050.64 48.02 o -2 5 1 517.19 525.16 26.55 o -1 5 1 78.70 89.04 15.66 o 0 5 1 37.00 49.16 14.67 o 1 5 1 83.68 94.44 15.74 o 2 5 1 12673.58 12344.98 311.77 o 3 5 1 7052.99 7039.90 184.18 o 4 5 1 310.18 401.28 33.73 o 5 5 1 2092.46 1800.46 79.44 o 6 5 1 160.15 136.95 32.66 o 7 5 1 68.48 69.10 41.14 o 8 5 1 748.20 750.03 60.16 o 9 5 1 6.71 16.21 39.20 o 10 5 1 31.93 4.38 41.71 o 11 5 1 41.56 -6.10 52.79 o -10 6 1 157.50 199.80 55.55 o -9 6 1 99.27 -10.74 44.27 o -8 6 1 1079.99 1232.36 79.08 o -7 6 1 1057.39 1023.26 68.18 o -6 6 1 3360.73 3304.31 148.25 o -5 6 1 30.33 17.72 28.13 o -4 6 1 6.94 -7.30 23.78 o -3 6 1 194.43 197.54 22.88 o -2 6 1 1328.56 1218.05 47.19 o -1 6 1 104.35 138.96 22.45 o 0 6 1 1042.86 1088.16 43.83 o 1 6 1 453.68 409.26 29.11 o 2 6 1 112.93 140.70 25.94 o 3 6 1 143.31 192.43 32.24 o 4 6 1 183.84 219.97 38.06 o 5 6 1 100.26 81.88 36.61 o 6 6 1 3901.14 3666.12 163.26 o 7 6 1 267.02 321.72 53.57 o 8 6 1 31.24 29.48 47.88 o 9 6 1 29.06 -1.18 52.36 o 10 6 1 10.78 9.77 79.68 o -9 7 1 40.59 -9.30 76.24 o -8 7 1 30.88 30.33 136.58 o -7 7 1 17.95 58.43 72.47 o -6 7 1 3.64 -60.30 77.89 o -5 7 1 3.43 23.79 56.50 o -4 7 1 2531.94 2648.66 166.17 o -3 7 1 367.57 416.10 67.93 o -2 7 1 338.88 444.51 76.03 o -1 7 1 1.72 -3.22 31.70 o 0 7 1 375.74 539.63 61.24 o 1 7 1 18.88 115.69 41.73 o 2 7 1 2624.56 2644.72 158.00 o 3 7 1 160.66 158.41 63.37 o 4 7 1 1602.85 1552.34 154.79 o 5 7 1 4.13 -28.66 54.74 o 6 7 1 264.16 315.42 113.72 o 7 7 1 157.55 208.18 89.40 o 8 7 1 6.76 63.19 72.21 o 9 7 1 34.94 49.26 75.77 o -7 8 1 15.41 20.53 75.72 o -6 8 1 1105.09 915.36 115.31 o -5 8 1 88.55 58.94 89.55 o -4 8 1 85.87 180.24 69.98 o -3 8 1 275.21 357.84 122.26 o -2 8 1 97.36 129.04 53.90 o -1 8 1 342.58 396.07 81.73 o 0 8 1 30.09 12.91 43.13 o 1 8 1 490.24 593.88 87.03 o 2 8 1 265.51 353.74 104.86 o 3 8 1 49.49 -26.29 75.17 o 4 8 1 24.90 -140.27 139.82 o 5 8 1 89.22 144.79 118.07 o 6 8 1 892.83 809.29 120.94 o 7 8 1 0.32 -16.79 76.32 o -4 9 1 184.90 209.78 91.80 o -3 9 1 2.44 -87.05 66.83 o -2 9 1 306.46 502.70 155.96 o -1 9 1 20.67 189.78 87.00 o 0 9 1 71.69 170.37 87.69 o 1 9 1 52.33 47.32 80.57 o 2 9 1 418.90 518.62 112.20 o 3 9 1 2.01 -147.20 98.13 o 4 9 1 308.76 393.55 106.42 o -12 0 2 4.35 97.39 100.66 o -10 0 2 82.14 25.75 85.23 o -8 0 2 897.17 803.31 73.94 o -6 0 2 8.79 16.34 21.77 o -4 0 2 16980.71 16187.84 568.52 o -2 0 2 23358.72 22424.61 777.73 o 0 0 2 28383.31 29992.35 1033.17 o 2 0 2 4774.81 5024.06 178.87 o 4 0 2 3831.84 3727.94 140.86 o 6 0 2 1853.77 2060.23 91.78 o 8 0 2 1556.12 1721.93 92.61 o 10 0 2 1518.56 1456.24 165.53 o 12 0 2 747.47 827.77 145.59 o -13 1 2 54.25 91.47 77.36 o -12 1 2 122.49 16.46 61.35 o -11 1 2 235.45 244.80 57.42 o -10 1 2 4108.15 4135.65 156.32 o -9 1 2 24.17 -4.50 29.50 o -8 1 2 573.40 586.35 41.56 o -7 1 2 1070.01 1147.02 52.01 o -6 1 2 382.57 372.66 24.37 o -5 1 2 36.63 33.02 11.73 o -4 1 2 27783.03 27712.89 749.53 o -3 1 2 12153.05 12369.86 338.06 o -2 1 2 317.50 351.10 27.31 o -1 1 2 5571.78 5731.51 142.61 o 0 1 2 12932.77 14101.38 378.12 o 1 1 2 4699.62 5013.01 137.50 o 2 1 2 4773.53 5184.27 130.84 o 3 1 2 3588.42 3661.03 95.55 o 4 1 2 95.82 107.71 12.45 o 5 1 2 2851.48 2907.21 82.19 o 6 1 2 15935.58 15687.95 393.85 o 7 1 2 46.78 48.48 19.60 o 8 1 2 4440.38 4864.96 239.09 o 9 1 2 589.41 697.51 52.91 o 10 1 2 1185.02 1333.34 87.60 o 11 1 2 704.97 680.87 71.39 o 12 1 2 52.45 -93.93 62.62 o 13 1 2 77.91 69.57 76.57 o -13 2 2 370.39 244.67 70.81 o -12 2 2 40.28 -28.32 54.93 o -11 2 2 68.19 49.55 54.10 o -10 2 2 702.51 668.71 86.04 o -9 2 2 1795.39 1985.26 103.78 o -8 2 2 1022.34 1121.88 54.89 o -7 2 2 2067.32 2054.88 116.71 o -6 2 2 298.34 353.17 36.22 o -5 2 2 8226.89 7827.14 223.28 o -4 2 2 3709.12 3706.76 110.73 o -3 2 2 1198.81 1214.34 37.70 o -2 2 2 8437.06 8968.21 223.46 o -1 2 2 7924.42 8228.29 204.70 o 0 2 2 30632.76 31851.19 778.05 o 1 2 2 7950.19 8210.47 204.20 o 2 2 2 303.95 316.40 18.81 o 3 2 2 841.11 785.02 27.70 o 4 2 2 5187.66 4653.85 123.06 o 5 2 2 123.00 82.56 15.50 o 6 2 2 1746.04 1742.57 57.87 o 7 2 2 7278.84 6823.51 200.44 o 8 2 2 90.01 92.75 30.15 o 9 2 2 332.55 374.11 43.64 o 10 2 2 1114.26 1291.32 127.09 o 11 2 2 304.66 326.60 59.28 o 12 2 2 73.68 69.82 56.34 o 13 2 2 1.36 -80.69 75.30 o -13 3 2 197.82 72.10 85.81 o -12 3 2 17.81 -33.88 73.39 o -11 3 2 221.39 206.22 77.90 o -10 3 2 704.37 727.51 128.55 o -9 3 2 19.52 2.25 33.66 o -8 3 2 781.91 818.42 56.98 o -7 3 2 34.36 59.21 24.38 o -6 3 2 4443.66 4361.78 135.29 o -5 3 2 511.06 499.75 30.55 o -4 3 2 6550.11 6427.06 166.56 o -3 3 2 27496.29 28362.12 697.18 o -2 3 2 200.90 234.17 16.24 o -1 3 2 1426.09 1372.01 41.25 o 0 3 2 7032.89 6903.19 174.38 o 1 3 2 8529.15 8244.83 254.60 o 2 3 2 2289.68 2207.08 67.14 o 3 3 2 4249.20 4288.50 113.62 o 4 3 2 7.23 30.48 12.72 o 5 3 2 2777.68 2861.77 83.26 o 6 3 2 86.41 83.68 21.70 o 7 3 2 196.11 194.53 31.53 o 8 3 2 677.85 611.08 48.66 o 9 3 2 258.08 263.35 41.51 o 10 3 2 29.52 5.78 38.84 o 11 3 2 1176.47 1046.26 88.40 o 12 3 2 23.97 16.84 55.60 o 13 3 2 14.78 -55.73 74.28 o -12 4 2 2.60 -78.88 63.76 o -11 4 2 430.75 459.60 73.24 o -10 4 2 415.02 500.43 58.79 o -9 4 2 229.31 276.72 60.30 o -8 4 2 2622.10 2520.21 141.01 o -7 4 2 1151.13 1102.88 63.83 o -6 4 2 881.77 866.53 44.87 o -5 4 2 1842.94 1839.70 67.05 o -4 4 2 226.05 233.52 19.66 o -3 4 2 1866.97 1816.50 56.34 o -2 4 2 184.56 210.74 16.36 o -1 4 2 35.90 34.00 11.34 o 0 4 2 291.20 299.48 17.63 o 1 4 2 8127.30 8106.76 226.62 o 2 4 2 2778.35 2743.35 77.49 o 3 4 2 883.19 887.47 36.48 o 4 4 2 16072.06 15757.19 435.03 o 5 4 2 359.25 375.89 30.67 o 6 4 2 274.20 291.07 35.32 o 7 4 2 4702.98 4676.17 165.96 o 8 4 2 88.82 74.80 33.93 o 9 4 2 21.08 69.60 38.19 o 10 4 2 596.11 712.27 112.00 o 11 4 2 2.99 -64.44 42.96 o 12 4 2 164.64 213.12 65.74 o -11 5 2 130.36 235.38 70.74 o -10 5 2 0.31 -33.68 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