#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238237.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_2238237_Fobs loop_ _publ_author_name 'Zheng, Yunfa' _publ_section_title ; 2,4-Dibromo-6-{[(5-chloro-2-methylphenyl)imino]methyl}phenol ; _journal_coeditor_code RK2407 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1190 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.594 _cell_angle_gamma 90.000 _cell_length_a 31.6025 _cell_length_b 6.1828 _cell_length_c 14.8902 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file rk2407Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' manuscript in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 520.18 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 592.39 1303.91 95.33 o 8 0 0 12461.70 13933.45 363.92 o 10 0 0 5.64 85.12 59.76 o 12 0 0 137939.09 142939.67 1855.70 o 14 0 0 907.92 1014.41 100.35 o 16 0 0 98065.39 100456.45 1116.78 o 18 0 0 1068.83 1081.32 168.91 o 20 0 0 6362.68 6892.18 378.15 o 22 0 0 135.44 317.03 96.66 o 24 0 0 15115.40 14538.99 447.48 o 26 0 0 166.64 396.23 149.35 o 28 0 0 14048.86 13807.42 602.80 o 30 0 0 43.36 291.47 134.68 o 32 0 0 3325.49 3811.21 344.76 o 34 0 0 176.66 156.77 122.34 o 36 0 0 9.95 -47.11 148.27 o 3 1 0 1292.98 1361.55 74.05 o 5 1 0 50809.32 52824.21 675.79 o 7 1 0 3821.73 3753.40 110.78 o 9 1 0 25891.28 27417.81 372.68 o 11 1 0 28702.13 29208.73 424.97 o 13 1 0 1061.64 1071.11 85.77 o 15 1 0 8161.03 8012.76 248.00 o 17 1 0 31699.59 30514.32 652.48 o 19 1 0 1595.87 1701.92 139.29 o 21 1 0 18618.34 19647.89 598.80 o 23 1 0 5632.99 5830.72 273.67 o 25 1 0 1678.48 1827.46 111.38 o 27 1 0 152.64 363.78 73.79 o 29 1 0 6880.73 6639.05 281.84 o 31 1 0 1021.50 1365.19 159.33 o 33 1 0 4289.31 4835.19 274.20 o 35 1 0 120.19 40.10 152.60 o 0 2 0 29741.97 31399.94 522.67 o 2 2 0 46653.29 49744.29 497.14 o 4 2 0 14611.09 15245.74 255.53 o 6 2 0 6543.49 6844.74 239.34 o 8 2 0 1195.73 1111.56 99.99 o 10 2 0 19370.19 19326.84 324.26 o 12 2 0 26404.46 28107.25 620.57 o 14 2 0 29480.67 28545.81 466.61 o 16 2 0 191.13 103.37 44.67 o 18 2 0 8494.26 8619.47 279.71 o 20 2 0 78.66 63.94 27.58 o 22 2 0 321.70 308.62 55.78 o 24 2 0 109.32 133.80 56.15 o 26 2 0 4682.31 4523.29 167.60 o 28 2 0 576.21 535.07 70.59 o 30 2 0 1328.72 1449.13 121.99 o 32 2 0 156.46 216.57 101.78 o 34 2 0 113.38 158.48 87.71 o 1 3 0 236.47 247.54 43.34 o 3 3 0 26339.05 26446.67 1001.77 o 5 3 0 4878.39 4878.74 178.26 o 7 3 0 16428.93 15825.95 332.74 o 9 3 0 15217.91 14292.81 641.55 o 11 3 0 1092.81 1185.84 84.68 o 13 3 0 4644.87 4095.59 210.24 o 15 3 0 8272.56 7307.11 247.20 o 17 3 0 9.33 -26.97 50.81 o 19 3 0 9835.00 8791.84 282.42 o 21 3 0 2348.87 2229.65 119.06 o 23 3 0 1381.22 1369.39 83.36 o 25 3 0 1881.51 1999.61 106.41 o 27 3 0 31.94 47.15 39.36 o 29 3 0 1306.13 1484.03 200.65 o 31 3 0 2744.46 2713.43 213.59 o 33 3 0 192.24 295.69 108.94 o 0 4 0 211.79 196.35 67.41 o 2 4 0 5656.36 5157.87 183.48 o 4 4 0 1356.41 1348.40 90.58 o 6 4 0 478.71 491.72 57.67 o 8 4 0 5.24 23.03 18.06 o 10 4 0 4475.38 4276.88 168.92 o 12 4 0 1257.68 1269.42 96.51 o 14 4 0 5151.06 5354.40 247.38 o 16 4 0 108.69 66.64 51.58 o 18 4 0 158.81 273.63 67.24 o 20 4 0 502.56 514.23 101.32 o 22 4 0 66.42 58.74 57.52 o 24 4 0 273.15 129.53 65.46 o 26 4 0 2289.93 2018.67 169.37 o 28 4 0 85.23 256.30 87.90 o 30 4 0 236.98 474.26 198.57 o 1 5 0 175.51 159.45 56.98 o 3 5 0 15.87 1.90 54.43 o 5 5 0 331.40 334.74 58.37 o 7 5 0 413.46 382.55 126.25 o 9 5 0 27.69 -32.52 67.79 o 11 5 0 4622.10 4752.34 230.21 o 13 5 0 46.93 -35.74 57.52 o 15 5 0 1281.03 1231.55 121.67 o 17 5 0 254.38 214.46 75.45 o 19 5 0 438.95 295.15 74.81 o 21 5 0 28.15 17.43 55.47 o 23 5 0 1507.79 1458.63 265.68 o 25 5 0 134.70 286.39 158.54 o 27 5 0 713.25 840.89 226.16 o 0 6 0 75.63 141.36 86.20 o 2 6 0 3442.17 3452.32 191.78 o 4 6 0 26.22 33.30 53.39 o 6 6 0 544.29 658.13 87.38 o 8 6 0 614.46 794.59 116.13 o 10 6 0 844.51 786.10 118.72 o 12 6 0 2529.66 2448.08 184.01 o 14 6 0 3271.42 3702.59 216.64 o 16 6 0 8.33 70.61 123.93 o 18 6 0 503.57 644.50 189.91 o 20 6 0 11.21 292.52 166.04 o 22 6 0 92.55 88.77 154.94 o 1 7 0 256.22 300.89 115.03 o 3 7 0 1231.13 1565.47 224.10 o 5 7 0 43.20 84.61 113.98 o 7 7 0 465.07 572.07 117.51 o 9 7 0 205.63 445.66 178.41 o 11 7 0 194.70 338.14 190.89 o -37 1 1 973.39 1241.73 166.49 o -35 1 1 1174.73 1353.69 158.68 o -33 1 1 1585.89 1740.03 145.48 o -31 1 1 24.71 -18.00 61.43 o -29 1 1 334.44 166.25 119.03 o -27 1 1 585.03 465.04 156.86 o -25 1 1 1737.10 1533.79 155.51 o -23 1 1 8009.91 7586.13 280.77 o -21 1 1 10055.66 9788.01 304.12 o -19 1 1 4080.53 4019.20 209.93 o -17 1 1 5770.79 5861.66 197.46 o -15 1 1 422.46 421.65 59.84 o -13 1 1 78.41 114.28 39.11 o -11 1 1 10496.92 10263.74 270.97 o -9 1 1 24931.41 24927.47 604.46 o -7 1 1 55295.60 54853.57 594.63 o -5 1 1 14475.90 14739.25 247.42 o -3 1 1 25755.81 27683.66 301.78 o 3 1 1 27.79 102.90 40.60 o 5 1 1 58086.13 60159.17 477.56 o 7 1 1 6240.83 6368.36 99.73 o 9 1 1 18418.72 18726.58 199.84 o 11 1 1 23093.11 23946.08 255.13 o 13 1 1 12184.97 12860.85 196.76 o 15 1 1 3070.02 3368.29 108.12 o 17 1 1 20240.04 20488.11 291.31 o 19 1 1 3129.03 3107.35 121.77 o 21 1 1 28405.71 27965.38 390.13 o 23 1 1 27.62 61.98 45.90 o 25 1 1 30.58 45.53 53.06 o 27 1 1 1393.51 1376.21 122.69 o 29 1 1 31.87 -56.72 74.55 o 31 1 1 730.24 796.85 127.42 o 33 1 1 2371.27 2507.63 206.47 o 35 1 1 76.11 51.76 81.83 o -36 2 1 134.75 72.97 87.59 o -34 2 1 21.93 62.88 62.67 o -32 2 1 2817.20 3115.00 176.26 o -30 2 1 31.88 57.19 83.10 o -28 2 1 7526.99 8078.47 265.66 o -26 2 1 15.99 13.76 75.06 o -24 2 1 6840.48 6926.67 304.72 o -22 2 1 85.93 46.07 78.42 o -20 2 1 2684.71 2755.76 178.11 o -18 2 1 70.46 84.72 50.12 o -16 2 1 14665.91 12851.12 724.54 o -14 2 1 257.91 389.39 64.99 o -12 2 1 134316.27 136807.66 1292.37 o -10 2 1 1648.53 1731.66 73.65 o -8 2 1 237.15 199.84 28.10 o -6 2 1 3284.70 3327.16 91.29 o -4 2 1 32594.89 33306.21 428.69 o -2 2 1 3274.59 3424.79 104.32 o 0 2 1 155445.59 158708.34 1270.69 o 2 2 1 658.66 501.34 78.93 o 4 2 1 24449.95 25565.69 559.08 o 6 2 1 2950.97 3122.23 108.92 o 8 2 1 3012.97 2979.01 110.44 o 10 2 1 5422.14 5478.22 130.70 o 12 2 1 25374.72 23564.63 515.91 o 14 2 1 2363.08 2317.73 76.65 o 16 2 1 24440.50 24689.72 294.48 o 18 2 1 73.70 83.77 28.87 o 20 2 1 1596.03 1511.02 83.89 o 22 2 1 673.38 621.40 67.56 o 24 2 1 2571.84 2496.43 131.58 o 26 2 1 2851.42 2746.44 130.73 o 28 2 1 2016.93 2299.06 126.62 o 30 2 1 1314.89 1366.97 143.43 o 32 2 1 733.88 635.65 123.02 o 34 2 1 47.05 59.61 122.14 o -33 3 1 846.77 737.08 130.75 o -31 3 1 12.59 149.22 94.15 o -29 3 1 1608.00 1747.45 147.91 o -27 3 1 1059.10 1100.76 117.29 o -25 3 1 46.58 28.09 55.76 o -23 3 1 188.96 278.95 55.90 o -21 3 1 1061.52 1084.56 85.90 o -19 3 1 1.83 -20.08 32.11 o -17 3 1 2002.79 1966.34 100.51 o -15 3 1 2256.08 1941.72 179.30 o -13 3 1 1305.95 1097.40 164.82 o -11 3 1 5077.02 5225.31 254.14 o -9 3 1 2470.95 2647.58 219.96 o -7 3 1 2090.08 2228.87 69.63 o -5 3 1 350.33 416.00 60.47 o -3 3 1 2154.41 2292.70 141.75 o -1 3 1 65.13 15.04 45.96 o 1 3 1 7885.99 8366.30 367.40 o 3 3 1 23514.01 25310.86 662.07 o 5 3 1 15629.17 14888.69 340.97 o 7 3 1 2988.20 3256.87 303.43 o 9 3 1 14130.48 13873.47 291.10 o 11 3 1 112.92 89.53 43.31 o 13 3 1 146.80 115.25 46.79 o 15 3 1 1355.33 1317.54 113.74 o 17 3 1 10327.75 9697.80 503.32 o 19 3 1 2945.39 2768.12 135.13 o 21 3 1 8919.29 8137.88 370.58 o 23 3 1 1767.70 1842.96 113.34 o 25 3 1 279.08 259.77 49.17 o 27 3 1 177.49 268.82 57.95 o 29 3 1 1160.60 939.33 129.35 o 31 3 1 732.67 1157.56 250.80 o 33 3 1 1226.16 1178.90 246.53 o -30 4 1 2500.34 2846.58 215.04 o -28 4 1 1057.58 827.57 121.23 o -26 4 1 5289.81 4917.18 305.94 o -24 4 1 4.49 -7.29 67.66 o -22 4 1 503.10 413.51 85.58 o -20 4 1 1360.01 1130.28 124.92 o -18 4 1 6992.07 6798.92 412.93 o -16 4 1 0.90 -50.72 57.47 o -14 4 1 23243.21 22465.67 982.43 o -12 4 1 9543.19 9579.69 300.28 o -10 4 1 13637.09 13311.58 421.29 o -8 4 1 3606.46 3937.16 173.78 o -6 4 1 2102.84 2223.47 105.08 o -4 4 1 3082.46 3130.96 145.53 o -2 4 1 15071.19 14296.15 316.33 o 0 4 1 149.60 145.45 44.75 o 2 4 1 37142.76 36634.62 521.51 o 4 4 1 1205.72 1193.98 81.87 o 6 4 1 4953.40 4849.68 144.28 o 8 4 1 1442.19 1576.01 118.43 o 10 4 1 3888.62 3799.87 359.70 o 12 4 1 13.18 -17.60 42.29 o 14 4 1 15458.23 15249.77 465.08 o 16 4 1 250.10 260.82 99.59 o 18 4 1 3603.82 3609.38 178.15 o 20 4 1 707.69 685.27 89.72 o 22 4 1 12.54 129.73 53.89 o 24 4 1 400.72 314.14 78.54 o 26 4 1 700.90 763.93 108.88 o 28 4 1 776.20 1006.43 237.32 o 30 4 1 575.26 735.76 204.66 o -27 5 1 161.10 184.44 164.91 o -25 5 1 1048.53 1477.32 258.80 o -23 5 1 422.86 456.31 102.30 o -21 5 1 1763.67 1894.43 160.16 o -19 5 1 1266.70 1423.59 138.93 o -17 5 1 269.86 256.95 81.74 o -15 5 1 4092.41 3620.54 214.30 o -13 5 1 431.50 460.35 91.27 o -11 5 1 932.85 904.33 114.79 o -9 5 1 16291.11 16719.56 899.72 o -7 5 1 551.22 502.16 62.37 o -5 5 1 4002.63 3984.55 194.12 o -3 5 1 1603.15 1505.25 118.65 o -1 5 1 396.52 415.15 77.04 o 1 5 1 759.44 819.51 90.09 o 3 5 1 12635.72 12222.13 308.48 o 5 5 1 135.04 37.57 39.35 o 7 5 1 20322.46 18214.02 1252.86 o 9 5 1 142.98 176.99 70.59 o 11 5 1 14.89 20.43 53.73 o 13 5 1 14.58 28.29 48.94 o 15 5 1 1790.20 1900.91 131.35 o 17 5 1 1130.39 1079.82 102.98 o 19 5 1 6849.50 6534.21 260.98 o 21 5 1 86.14 41.64 119.89 o 23 5 1 2929.09 2781.08 351.80 o 25 5 1 426.82 345.50 173.53 o 27 5 1 59.38 271.58 164.26 o -22 6 1 541.24 538.08 195.78 o -20 6 1 85.04 233.83 156.44 o -18 6 1 793.17 625.00 182.71 o -16 6 1 298.57 194.14 83.07 o -14 6 1 1484.13 1282.72 139.85 o -12 6 1 638.10 485.91 100.50 o -10 6 1 1253.50 1384.08 150.58 o -8 6 1 875.36 794.12 78.27 o -6 6 1 203.84 175.84 61.05 o -4 6 1 3.85 98.74 109.96 o -2 6 1 2368.75 2453.29 138.55 o 0 6 1 919.53 1028.50 201.69 o 2 6 1 3180.96 2904.40 169.53 o 4 6 1 1400.43 1433.95 117.49 o 6 6 1 10.18 95.85 45.00 o 8 6 1 119.51 172.42 118.14 o 10 6 1 45.34 173.06 73.90 o 12 6 1 486.98 371.32 82.37 o 14 6 1 3163.36 3017.19 340.00 o 16 6 1 362.69 253.67 140.40 o 18 6 1 52.27 -41.45 135.05 o 20 6 1 202.16 60.08 162.00 o -13 7 1 49.34 385.42 167.82 o -11 7 1 644.08 703.83 187.01 o -9 7 1 24.02 143.30 125.02 o -7 7 1 418.46 593.47 110.61 o -5 7 1 21.55 157.25 122.28 o -3 7 1 10.90 -28.42 94.33 o 1 7 1 12.81 26.77 98.30 o 3 7 1 9.85 33.85 95.61 o 5 7 1 1333.62 1427.72 229.23 o 7 7 1 13.45 26.06 114.31 o 9 7 1 462.37 616.74 209.47 o 11 7 1 287.90 505.33 201.45 o -36 0 2 392.40 496.13 159.27 o -34 0 2 342.80 706.52 207.60 o -32 0 2 4780.80 4688.26 423.98 o -30 0 2 770.19 668.22 190.17 o -28 0 2 2041.39 2468.45 301.70 o -26 0 2 8000.45 8638.08 511.73 o -24 0 2 59211.80 59602.91 1617.24 o -22 0 2 1802.75 1596.55 167.81 o -20 0 2 197.40 263.31 73.91 o -18 0 2 4912.18 4380.27 307.18 o -16 0 2 66456.82 66102.91 1238.21 o -14 0 2 55.84 49.29 67.44 o -12 0 2 117359.05 116671.66 1635.47 o -10 0 2 16297.53 17395.42 475.92 o -8 0 2 32338.30 34156.49 650.30 o -6 0 2 24129.08 25690.62 497.39 o 2 0 2 7433.87 8098.51 214.87 o 4 0 2 110960.88 111554.84 1283.81 o 6 0 2 24849.19 26464.80 494.71 o 8 0 2 239.03 336.07 103.03 o 10 0 2 17829.81 19419.15 336.93 o 12 0 2 18943.66 19393.81 528.66 o 14 0 2 11896.94 12039.89 368.33 o 16 0 2 10711.51 9887.40 291.04 o 18 0 2 473.99 388.23 108.06 o 20 0 2 2594.65 2316.00 221.37 o 22 0 2 9346.01 9778.00 338.86 o 24 0 2 1716.40 1638.34 157.87 o 26 0 2 8463.47 8352.18 465.15 o 28 0 2 4296.55 4221.50 350.74 o 30 0 2 2723.75 2673.14 287.58 o 32 0 2 1417.67 1680.53 243.77 o 34 0 2 371.13 223.94 114.79 o 36 0 2 284.47 202.71 134.58 o -37 1 2 20.37 95.86 70.94 o -35 1 2 1060.59 1038.48 276.88 o -33 1 2 369.88 350.89 188.80 o -31 1 2 142.71 184.81 125.53 o -29 1 2 643.20 861.92 146.76 o -27 1 2 5607.83 5529.59 296.50 o -25 1 2 368.76 329.86 78.86 o -23 1 2 8598.23 8048.48 275.30 o -21 1 2 767.41 798.25 80.26 o -19 1 2 13256.30 12342.33 373.09 o -17 1 2 544.29 450.23 79.60 o -15 1 2 560.44 558.80 64.49 o -13 1 2 1723.86 1969.40 105.21 o -11 1 2 41562.72 39493.81 1820.77 o -9 1 2 32180.20 32320.86 595.84 o -7 1 2 97061.03 95550.19 1085.04 o -5 1 2 33184.59 35052.21 587.80 o -3 1 2 9142.24 9690.03 149.66 o -1 1 2 5499.86 5893.94 99.32 o 1 1 2 569.61 660.66 71.25 o 3 1 2 31350.62 33946.52 767.56 o 5 1 2 141315.41 140864.64 1127.08 o 7 1 2 9831.91 10735.61 201.68 o 9 1 2 109995.20 110535.04 793.25 o 11 1 2 11715.56 12551.54 212.04 o 13 1 2 3809.10 4487.50 135.52 o 15 1 2 2245.41 2296.34 106.76 o 17 1 2 23227.19 23113.28 328.78 o 19 1 2 2809.59 2743.46 135.49 o 21 1 2 31124.39 29587.12 565.39 o 23 1 2 4340.56 4496.19 287.61 o 25 1 2 40.03 44.88 54.90 o 27 1 2 75.75 11.18 74.48 o 29 1 2 200.01 125.63 162.52 o 31 1 2 83.30 169.06 86.45 o 33 1 2 2212.54 2597.61 214.03 o 35 1 2 251.37 140.04 225.65 o -36 2 2 853.37 1122.42 125.89 o -34 2 2 89.27 119.23 112.13 o -32 2 2 514.10 259.57 136.52 o -30 2 2 2672.29 2261.32 270.32 o -28 2 2 384.57 390.74 137.88 o -26 2 2 8084.86 7968.71 467.79 o -24 2 2 3675.46 3827.97 239.12 o -22 2 2 2987.76 2714.22 191.61 o -20 2 2 6365.93 5986.75 267.91 o -18 2 2 1262.26 1048.77 153.73 o -16 2 2 846.87 802.75 96.30 o -14 2 2 27484.62 27197.07 1031.11 o -12 2 2 16257.39 16253.26 366.76 o -10 2 2 17250.04 16410.13 307.41 o -8 2 2 8789.89 8956.84 183.30 o -6 2 2 4976.63 5235.10 112.01 o -4 2 2 1932.07 1974.27 75.68 o -2 2 2 14831.84 15882.31 298.53 o 0 2 2 2095.65 2451.12 80.27 o 2 2 2 51913.75 52555.92 613.03 o 4 2 2 547.21 496.90 88.11 o 6 2 2 12222.63 12100.05 411.20 o 8 2 2 9237.48 8288.65 305.16 o 10 2 2 525.77 496.61 29.87 o 12 2 2 11974.35 12393.48 277.84 o 14 2 2 6568.16 6372.58 128.54 o 16 2 2 44.50 90.35 29.75 o 18 2 2 5225.86 5221.35 130.05 o 20 2 2 564.19 558.40 56.25 o 22 2 2 330.93 101.23 83.88 o 24 2 2 6153.60 5837.52 244.54 o 26 2 2 46.33 4.74 60.36 o 28 2 2 333.12 322.77 81.23 o 30 2 2 329.00 269.01 204.73 o 32 2 2 59.49 126.37 156.70 o 34 2 2 579.77 647.65 219.63 o -33 3 2 1034.69 1024.32 157.36 o -31 3 2 63.57 -64.70 79.76 o -29 3 2 58.04 75.23 56.13 o -27 3 2 40.79 119.44 105.58 o -25 3 2 5033.89 5171.30 284.19 o -23 3 2 1445.52 1314.95 143.70 o -21 3 2 14453.56 13854.38 351.53 o -19 3 2 1539.78 1379.58 105.08 o -17 3 2 4470.12 4396.63 156.33 o -15 3 2 87.59 87.35 58.37 o -13 3 2 6767.28 6883.69 227.52 o -11 3 2 3142.42 3215.22 114.71 o -9 3 2 47182.18 47968.35 795.21 o -7 3 2 2427.69 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