#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/61/2236174.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_2236174_Fobs loop_ _publ_author_name 'Zhang, Dingjun' 'Yu, Hong' 'Jin, Yue-Bao' 'Lei, Ke-Wei' _publ_section_title ; Bis{2,4-dibromo-6-[(E)-(4-fluorobenzyl)iminomethyl]phenolato-\k^2^N,O}zinc ; _journal_coeditor_code DS2215 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1424 _journal_volume 68 _journal_year 2012 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 133.490 _cell_angle_gamma 90.000 _cell_length_a 14.6277 _cell_length_b 9.8273 _cell_length_c 13.0879 _exptl_crystal_F_000 773.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file ds2215Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0613-LEIKW33 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.63 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-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 0 -12 0 77.09 75.79 17.45 o 2 -12 0 513.04 515.13 24.94 o 1 -11 0 508.77 540.99 23.82 o 3 -11 0 421.49 452.29 22.13 o 5 -11 0 381.50 441.49 25.38 o 0 -10 0 1698.89 1713.82 55.87 o 2 -10 0 127.66 107.51 11.72 o 4 -10 0 225.03 214.62 15.03 o 6 -10 0 1242.94 1267.80 46.16 o 1 -9 0 634.35 654.51 22.81 o 3 -9 0 29.29 27.40 7.18 o 5 -9 0 186.56 163.22 12.60 o 7 -9 0 547.34 535.17 33.15 o 9 -9 0 827.20 788.25 35.04 o 0 -8 0 6367.32 6168.75 125.22 o 2 -8 0 118.73 101.68 12.62 o 4 -8 0 652.59 646.37 21.79 o 6 -8 0 455.05 444.08 19.57 o 8 -8 0 1301.15 1275.64 38.88 o 10 -8 0 620.86 608.13 41.42 o 1 -7 0 7636.49 7299.58 77.64 o 3 -7 0 365.69 382.34 12.89 o 5 -7 0 485.11 472.43 14.97 o 7 -7 0 31.77 105.28 10.67 o 9 -7 0 388.94 395.30 22.31 o 0 -6 0 7572.13 7391.24 132.03 o 2 -6 0 6003.24 6012.58 51.25 o 4 -6 0 3500.67 3433.87 35.12 o 6 -6 0 3167.63 3163.98 39.61 o 8 -6 0 540.94 513.83 17.64 o 10 -6 0 585.92 513.41 29.19 o 1 -5 0 3615.42 3471.07 32.06 o 3 -5 0 16448.96 15611.30 92.82 o 5 -5 0 165.92 187.59 7.96 o 7 -5 0 595.31 555.89 15.96 o 9 -5 0 1470.14 1416.13 27.07 o 11 -5 0 722.88 681.59 33.72 o 0 -4 0 1814.45 1874.32 28.97 o 2 -4 0 3808.48 3675.75 27.32 o 4 -4 0 4571.56 4734.66 43.91 o 6 -4 0 7291.00 7186.31 53.67 o 8 -4 0 524.51 518.98 16.83 o 10 -4 0 1072.51 1047.20 52.43 o 12 -4 0 1494.77 1451.04 61.25 o 1 -3 0 1803.06 1723.42 13.46 o 3 -3 0 10986.73 11169.73 64.10 o 5 -3 0 5524.60 5610.95 47.64 o 7 -3 0 4834.19 4712.92 42.45 o 9 -3 0 1483.25 1508.96 42.29 o 11 -3 0 2556.70 2544.50 123.16 o 0 -2 0 2736.33 2685.01 29.84 o 2 -2 0 89181.56 88480.57 618.74 o 4 -2 0 9036.16 8891.62 72.97 o 6 -2 0 2076.78 2106.01 27.35 o 8 -2 0 3557.01 3539.39 40.31 o 10 -2 0 2187.97 2301.67 94.51 o 12 -2 0 921.33 897.36 47.37 o 1 -1 0 25082.47 25194.75 240.59 o 3 -1 0 598.92 506.55 6.25 o 5 -1 0 3737.82 3705.60 47.57 o 7 -1 0 125.01 121.15 5.66 o 9 -1 0 3924.66 3900.16 56.49 o 11 -1 0 175.83 182.73 32.11 o 13 -1 0 160.00 176.78 24.63 o 2 0 0 8401.31 8485.27 41.17 o 4 0 0 3996.56 4001.92 30.84 o 6 0 0 8177.68 7987.78 90.95 o 8 0 0 548.18 554.43 18.88 o 10 0 0 1547.81 1510.28 38.85 o 12 0 0 633.10 637.61 40.65 o 1 1 0 20459.44 20398.19 244.65 o 3 1 0 1003.15 970.56 13.11 o 5 1 0 3311.66 3321.29 31.47 o 7 1 0 91.43 84.92 4.92 o 9 1 0 4130.45 4094.09 124.79 o 11 1 0 230.53 266.15 24.48 o 13 1 0 192.82 149.63 23.88 o 0 2 0 3521.98 3527.98 31.42 o 2 2 0 88954.84 87964.90 518.86 o 4 2 0 8207.78 7966.23 51.93 o 6 2 0 2342.40 2326.38 42.73 o 8 2 0 3510.22 3485.85 101.36 o 10 2 0 2536.92 2516.26 57.63 o 12 2 0 952.18 936.09 44.10 o 1 3 0 2486.30 2436.77 28.72 o 3 3 0 9872.68 10191.61 63.04 o 5 3 0 4880.73 4965.72 56.41 o 7 3 0 5011.93 4959.67 76.93 o 9 3 0 1354.26 1318.20 36.16 o 11 3 0 2693.67 2449.13 113.88 o 0 4 0 2186.73 2195.82 32.14 o 2 4 0 5497.24 5572.63 43.38 o 4 4 0 3459.85 3588.31 35.82 o 6 4 0 7189.10 7151.83 118.18 o 8 4 0 585.14 553.70 20.43 o 10 4 0 953.61 871.38 43.91 o 12 4 0 1442.59 1309.65 87.06 o 1 5 0 4077.30 4134.38 32.70 o 3 5 0 17319.00 17268.41 116.35 o 5 5 0 212.64 249.78 7.81 o 7 5 0 386.45 345.76 18.14 o 9 5 0 1589.88 1564.42 50.91 o 11 5 0 652.00 648.67 40.01 o 0 6 0 8855.81 9050.47 98.69 o 2 6 0 5811.24 5854.04 58.54 o 4 6 0 3843.79 3895.01 39.16 o 6 6 0 2979.95 3179.94 46.71 o 8 6 0 419.29 363.79 23.65 o 10 6 0 534.93 550.09 55.65 o 1 7 0 7838.96 7821.41 72.94 o 3 7 0 329.30 364.22 13.69 o 5 7 0 630.51 635.50 17.50 o 7 7 0 11.21 90.17 21.53 o 9 7 0 368.77 382.03 27.07 o 0 8 0 5865.81 5973.43 76.43 o 2 8 0 163.60 143.81 7.78 o 4 8 0 618.00 647.85 18.59 o 6 8 0 477.45 499.19 25.12 o 8 8 0 1433.63 1385.32 45.08 o 10 8 0 686.79 720.95 44.69 o 1 9 0 613.98 645.42 17.65 o 3 9 0 83.28 87.49 7.64 o 5 9 0 210.61 221.38 17.78 o 7 9 0 511.21 577.00 29.87 o 9 9 0 763.56 768.59 44.09 o 0 10 0 1821.65 1904.88 44.05 o 2 10 0 96.54 73.39 8.59 o 4 10 0 218.71 234.43 14.80 o 6 10 0 1305.35 1342.42 45.10 o 1 11 0 481.74 520.25 18.50 o 3 11 0 402.95 416.30 19.75 o 5 11 0 296.26 354.11 22.27 o 0 12 0 62.98 64.50 13.22 o 2 12 0 527.31 551.58 22.06 o -2 -12 1 13.86 5.84 9.92 o 0 -12 1 13.38 16.27 10.20 o -5 -11 1 512.96 492.17 28.98 o -3 -11 1 50.13 48.85 10.08 o -1 -11 1 420.39 442.65 21.45 o 1 -11 1 41.93 42.87 10.01 o 3 -11 1 65.02 79.26 11.56 o 5 -11 1 256.47 263.45 24.19 o -8 -10 1 158.77 188.40 25.71 o -6 -10 1 227.40 198.46 16.71 o -4 -10 1 196.96 227.19 15.45 o -2 -10 1 959.94 922.21 28.75 o 0 -10 1 882.43 826.44 27.53 o 2 -10 1 660.02 681.30 29.44 o 4 -10 1 484.68 444.17 21.71 o 6 -10 1 348.51 374.10 25.48 o -9 -9 1 29.19 25.69 10.68 o -7 -9 1 780.85 721.07 37.81 o -5 -9 1 302.02 335.21 16.86 o -3 -9 1 183.03 182.97 12.87 o -1 -9 1 345.10 325.76 16.29 o 1 -9 1 2996.48 2919.14 50.18 o 3 -9 1 1382.84 1389.47 34.53 o 5 -9 1 246.40 232.90 15.58 o 7 -9 1 411.94 456.82 25.10 o -10 -8 1 35.66 37.60 11.33 o -8 -8 1 1411.38 1355.87 38.60 o -6 -8 1 1171.07 1093.15 26.53 o -4 -8 1 2364.02 2329.64 48.56 o -2 -8 1 204.49 204.72 15.14 o 0 -8 1 941.53 875.25 24.46 o 2 -8 1 6303.47 6087.82 74.20 o 4 -8 1 409.12 416.88 17.01 o 6 -8 1 19.68 7.62 9.22 o 8 -8 1 1289.29 1265.52 37.35 o -11 -7 1 149.39 153.80 21.96 o -9 -7 1 1673.66 1625.59 36.04 o -7 -7 1 6201.95 5986.54 66.65 o -5 -7 1 588.58 573.29 15.38 o -3 -7 1 254.89 249.09 12.55 o -1 -7 1 1427.57 1354.69 20.67 o 1 -7 1 2074.32 1933.82 29.90 o 3 -7 1 2490.28 2435.99 34.55 o 5 -7 1 409.65 443.75 16.14 o 7 -7 1 291.48 321.43 15.74 o 9 -7 1 540.26 489.13 29.69 o -12 -6 1 183.59 223.39 25.97 o -10 -6 1 2299.80 2260.11 48.31 o -8 -6 1 4353.69 4312.13 52.70 o -6 -6 1 1331.66 1323.32 21.70 o -4 -6 1 3582.09 3399.51 35.02 o -2 -6 1 4554.46 4561.82 47.02 o 0 -6 1 725.60 767.48 16.90 o 2 -6 1 3488.13 3384.16 33.81 o 4 -6 1 1572.80 1508.03 24.83 o 6 -6 1 648.50 671.27 19.94 o 8 -6 1 753.51 688.77 21.52 o 10 -6 1 645.78 575.95 40.08 o -11 -5 1 2330.06 2082.82 63.68 o -9 -5 1 4500.06 4472.41 60.29 o -7 -5 1 655.74 674.65 15.97 o -5 -5 1 6762.46 6509.08 53.13 o -3 -5 1 3129.31 3142.93 30.29 o -1 -5 1 11042.53 10709.19 96.86 o 1 -5 1 5975.70 5948.30 44.37 o 3 -5 1 6892.78 6764.44 59.37 o 5 -5 1 5697.71 5687.84 56.13 o 7 -5 1 153.58 161.18 9.32 o 9 -5 1 207.49 237.15 20.15 o 11 -5 1 115.80 123.99 22.09 o -12 -4 1 572.62 576.64 41.19 o -10 -4 1 1912.01 2012.49 40.74 o -8 -4 1 220.81 225.42 8.28 o -6 -4 1 3029.83 2928.80 34.69 o -4 -4 1 10772.76 10767.03 67.93 o -2 -4 1 10225.19 10221.48 70.16 o 0 -4 1 6432.74 6188.84 45.43 o 2 -4 1 9232.84 9643.56 65.25 o 4 -4 1 22347.74 22022.01 142.98 o 6 -4 1 4106.38 4079.35 49.88 o 8 -4 1 454.24 462.65 18.63 o 10 -4 1 265.97 265.03 20.96 o -13 -3 1 711.53 791.23 45.18 o -11 -3 1 186.75 186.83 18.49 o -9 -3 1 525.05 510.19 15.48 o -7 -3 1 1671.79 1621.82 19.37 o -5 -3 1 1284.69 1259.68 16.48 o -3 -3 1 6562.20 6875.38 51.90 o -1 -3 1 31008.93 31071.43 147.60 o 1 -3 1 21995.21 21757.74 124.74 o 3 -3 1 12104.88 12688.53 85.79 o 5 -3 1 10475.79 9884.79 124.10 o 7 -3 1 2220.11 2187.27 36.48 o 9 -3 1 220.01 204.10 18.81 o 11 -3 1 49.03 48.66 12.95 o -12 -2 1 245.67 253.95 24.69 o -10 -2 1 3699.89 3675.37 104.17 o -8 -2 1 1993.63 1954.57 25.97 o -6 -2 1 3076.32 3047.92 27.78 o -4 -2 1 9456.31 9448.03 60.18 o -2 -2 1 9163.89 9522.55 40.65 o 0 -2 1 30669.96 30877.06 181.84 o 2 -2 1 67988.73 65756.00 759.31 o 4 -2 1 15019.66 15111.86 104.79 o 6 -2 1 1981.58 1851.58 32.68 o 8 -2 1 3672.85 3654.60 89.05 o 10 -2 1 85.77 66.95 15.92 o 12 -2 1 17.02 26.01 13.44 o -13 -1 1 333.73 362.04 31.97 o -11 -1 1 1245.26 1300.02 43.72 o -9 -1 1 3169.88 3183.60 53.14 o -7 -1 1 15430.52 15134.97 97.89 o -5 -1 1 10449.51 10359.24 63.62 o -3 -1 1 3673.75 3906.78 20.85 o 1 -1 1 11787.83 12172.91 60.80 o 3 -1 1 7813.98 7378.25 59.11 o 5 -1 1 188.94 188.48 5.98 o 7 -1 1 1426.76 1322.32 24.84 o 9 -1 1 905.82 913.68 35.04 o 11 -1 1 1328.55 1276.60 56.37 o -14 0 1 260.06 315.14 32.30 o -12 0 1 687.47 706.31 36.99 o -10 0 1 835.32 850.63 25.00 o -8 0 1 17916.46 18096.73 183.13 o -6 0 1 12514.48 12726.54 70.51 o -4 0 1 326.02 380.18 5.27 o -2 0 1 6219.76 6358.83 80.96 o 2 0 1 47983.77 47292.45 255.18 o 4 0 1 5705.86 5909.95 61.54 o 6 0 1 88.56 74.44 8.49 o 8 0 1 364.88 344.17 17.63 o 10 0 1 2032.90 2024.31 56.49 o 12 0 1 1319.12 1307.34 60.31 o -13 1 1 412.78 405.13 34.16 o -11 1 1 1245.65 1255.32 37.31 o -9 1 1 3003.94 2962.87 65.40 o -7 1 1 14698.55 14677.73 158.60 o -5 1 1 10525.27 10692.12 59.80 o -3 1 1 3053.03 3255.55 19.57 o 1 1 1 16063.57 16467.35 97.23 o 3 1 1 10013.38 9710.12 79.00 o 5 1 1 92.16 112.23 6.48 o 7 1 1 1498.66 1385.94 33.56 o 9 1 1 923.15 944.63 31.32 o 11 1 1 1131.04 1090.71 52.25 o -12 2 1 185.62 188.40 30.54 o -10 2 1 3367.88 3319.73 73.97 o -8 2 1 1938.34 2025.35 33.16 o -6 2 1 2651.60 2709.34 24.34 o -4 2 1 10176.99 10320.36 51.93 o -2 2 1 7617.80 7982.44 47.04 o 0 2 1 31810.17 32614.46 181.76 o 2 2 1 72820.86 71932.83 332.83 o 4 2 1 15534.95 16032.38 128.11 o 6 2 1 2318.73 2135.23 36.38 o 8 2 1 3664.62 3595.80 61.55 o 10 2 1 67.49 55.43 11.53 o 12 2 1 6.38 -17.70 17.70 o -13 3 1 703.02 682.75 36.36 o -11 3 1 320.24 356.01 26.78 o -9 3 1 477.55 501.96 18.02 o -7 3 1 1844.45 1840.55 24.27 o -5 3 1 1091.24 1102.60 12.03 o -3 3 1 6629.55 7093.13 40.43 o -1 3 1 31159.33 31765.38 263.40 o 1 3 1 20917.23 20984.61 120.53 o 3 3 1 13295.50 14166.08 90.71 o 5 3 1 10745.78 10551.33 89.90 o 7 3 1 2151.16 2103.59 41.69 o 9 3 1 182.47 151.53 14.24 o 11 3 1 52.70 59.08 13.95 o -12 4 1 528.83 570.57 63.74 o -10 4 1 2025.08 2048.21 56.20 o -8 4 1 268.41 289.86 15.21 o -6 4 1 3046.21 3042.59 32.54 o -4 4 1 10788.10 11123.67 66.33 o -2 4 1 9918.36 10104.34 78.38 o 0 4 1 7042.85 6995.69 41.46 o 2 4 1 9532.17 10155.64 74.12 o 4 4 1 23469.58 23974.31 157.17 o 6 4 1 3759.01 3696.25 64.77 o 8 4 1 491.90 502.03 22.56 o 10 4 1 249.19 259.58 36.75 o -11 5 1 2427.58 2394.74 244.77 o -9 5 1 5070.14 5108.45 159.50 o -7 5 1 882.74 932.88 17.50 o -5 5 1 6474.48 6315.18 45.25 o -3 5 1 3381.79 3408.17 26.70 o -1 5 1 10673.51 10773.72 62.56 o 1 5 1 6041.32 6299.18 64.65 o 3 5 1 6135.29 6199.50 54.83 o 5 5 1 5937.67 6159.12 86.19 o 7 5 1 104.39 107.11 11.89 o 9 5 1 202.40 220.57 19.65 o 11 5 1 129.71 124.31 20.65 o -12 6 1 168.46 203.81 52.19 o -10 6 1 2170.73 2121.93 85.30 o -8 6 1 4363.22 4384.74 98.18 o -6 6 1 1230.87 1259.64 24.51 o -4 6 1 3265.06 3199.78 38.86 o -2 6 1 4513.73 4654.82 39.40 o 0 6 1 506.48 549.88 9.83 o 2 6 1 3090.10 3144.63 35.36 o 4 6 1 1258.07 1252.25 24.76 o 6 6 1 493.61 488.74 18.95 o 8 6 1 716.98 668.54 28.49 o 10 6 1 630.11 589.71 39.19 o -11 7 1 111.10 104.93 18.97 o -9 7 1 1652.13 1564.54 51.07 o -7 7 1 6406.81 6575.77 94.06 o -5 7 1 589.83 595.18 15.41 o -3 7 1 202.92 212.41 8.99 o -1 7 1 1555.06 1465.49 23.19 o 1 7 1 2195.60 2103.03 25.62 o 3 7 1 2696.66 2821.93 40.74 o 5 7 1 463.65 515.21 19.59 o 7 7 1 325.23 329.80 24.73 o 9 7 1 501.97 455.29 30.01 o -10 8 1 39.07 19.19 16.57 o -8 8 1 1309.02 1305.75 45.08 o -6 8 1 1004.50 982.21 29.10 o -4 8 1 2140.39 2146.40 33.98 o -2 8 1 262.79 271.92 9.70 o 0 8 1 1062.36 1097.61 27.24 o 2 8 1 6140.21 6131.38 64.10 o 4 8 1 459.78 507.10 17.92 o 6 8 1 45.54 78.20 12.66 o 8 8 1 1145.71 1139.23 47.23 o -9 9 1 15.20 13.62 11.62 o -7 9 1 701.18 721.50 31.81 o -5 9 1 298.23 335.93 15.90 o -3 9 1 181.78 203.55 10.64 o -1 9 1 453.52 459.34 15.15 o 1 9 1 2915.84 2987.72 47.70 o 3 9 1 1319.06 1391.30 31.59 o 5 9 1 303.76 298.03 21.03 o 7 9 1 320.05 390.02 28.93 o -8 10 1 196.42 228.10 25.93 o -6 10 1 267.43 276.89 33.50 o -4 10 1 247.15 263.45 14.17 o -2 10 1 907.72 927.99 23.08 o 0 10 1 783.73 773.78 21.16 o 2 10 1 659.88 711.04 21.89 o 4 10 1 463.90 455.60 25.68 o 6 10 1 356.14 323.45 24.22 o -5 11 1 522.64 511.29 34.37 o -3 11 1 45.64 45.25 8.15 o -1 11 1 396.41 412.13 17.86 o 1 11 1 30.62 39.53 8.17 o 3 11 1 70.67 66.30 11.03 o 5 11 1 222.14 266.53 25.20 o -2 12 1 17.30 24.44 11.32 o 0 12 1 3.63 7.38 7.75 o -2 -12 2 124.25 133.80 14.38 o 0 -12 2 395.62 415.85 23.23 o -7 -11 2 280.58 270.84 20.23 o -5 -11 2 76.14 76.81 11.64 o -3 -11 2 475.22 474.35 22.59 o -1 -11 2 114.54 150.62 13.94 o 1 -11 2 338.74 340.82 25.53 o 3 -11 2 238.90 258.60 20.01 o -8 -10 2 418.82 419.98 26.71 o -6 -10 2 620.81 614.62 27.34 o -4 -10 2 698.73 685.28 25.04 o -2 -10 2 1062.15 1065.00 31.18 o 0 -10 2 337.76 350.61 18.82 o 2 -10 2 100.72 99.42 11.72 o 4 -10 2 398.46 411.45 34.68 o -9 -9 2 289.45 281.40 22.35 o -7 -9 2 1110.91 1094.22 34.59 o -5 -9 2 4326.53 4091.81 60.90 o -3 -9 2 1519.03 1407.64 33.53 o -1 -9 2 503.25 486.91 20.16 o 1 -9 2 652.94 638.74 23.61 o 3 -9 2 385.51 424.46 26.63 o 5 -9 2 113.95 119.49 14.41 o 7 -9 2 82.94 60.66 11.10 o -10 -8 2 357.39 397.97 21.23 o -8 -8 2 609.85 619.46 22.64 o -6 -8 2 3006.04 2977.40 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o