#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218861.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_2218861_Fobs loop_ _publ_author_name 'Tang, Chun-Bao' _publ_section_title ; 2-Chloro-N'-(3,5-dibromo-2-hydroxybenzylidene)benzohydrazide methanol solvate ; _journal_coeditor_code AT2583 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1382 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.356 _cell_angle_gamma 90.000 _cell_length_a 11.1563 _cell_length_b 9.6961 _cell_length_c 18.5362 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file at2583Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 376.19 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 5824.42 5029.64 261.30 o 2 0 0 45907.79 97501.30 6152.67 o 8 0 0 75.91 182.33 274.07 o 9 0 0 79.15 603.08 263.79 o 12 0 0 2.95 90.04 249.15 o 1 1 0 3399.37 4301.02 166.12 o 2 1 0 5879.40 7488.59 294.70 o 3 1 0 1506.99 1828.30 85.55 o 4 1 0 1028.80 1302.08 151.44 o 8 1 0 36.93 525.99 190.24 o 11 1 0 99.61 554.79 182.58 o 12 1 0 5.70 47.14 163.60 o 0 2 0 20130.66 24084.01 1047.73 o 1 2 0 1289.52 1540.33 57.95 o 2 2 0 2337.51 2835.58 105.11 o 3 2 0 10198.46 12170.26 436.62 o 4 2 0 1843.03 2024.42 94.72 o 5 2 0 13464.13 14375.43 634.32 o 6 2 0 649.48 1400.46 434.10 o 8 2 0 22.83 68.44 170.62 o 9 2 0 124.49 446.09 230.69 o 10 2 0 105.84 367.61 172.40 o 12 2 0 31.66 124.34 166.57 o 1 3 0 2456.93 2902.52 106.78 o 2 3 0 13518.04 15922.52 570.86 o 3 3 0 6990.41 8190.25 297.66 o 4 3 0 5522.60 6156.65 225.37 o 5 3 0 4540.24 4798.98 202.62 o 6 3 0 7.59 -47.13 80.31 o 7 3 0 161.06 159.07 137.99 o 8 3 0 16.27 -13.92 77.98 o 10 3 0 74.08 202.51 176.39 o 11 3 0 2.17 -153.92 302.69 o 0 4 0 11.62 9.53 23.62 o 1 4 0 1415.64 1493.41 59.33 o 2 4 0 2362.83 2655.41 101.86 o 3 4 0 7319.55 8594.46 311.93 o 4 4 0 958.00 983.96 64.17 o 5 4 0 2.82 20.93 37.95 o 6 4 0 22.88 12.38 44.24 o 7 4 0 7.52 -40.96 79.31 o 8 4 0 1426.52 1791.87 133.24 o 9 4 0 31.81 23.22 98.34 o 10 4 0 244.42 1004.78 324.20 o 11 4 0 84.81 390.78 386.32 o 1 5 0 4556.36 5052.51 185.72 o 2 5 0 2343.33 2732.13 105.01 o 3 5 0 4711.95 5546.10 206.47 o 4 5 0 2279.04 2495.52 101.70 o 5 5 0 89.81 137.36 29.66 o 6 5 0 226.19 281.94 62.42 o 7 5 0 1293.24 1306.76 104.44 o 8 5 0 390.57 462.18 70.19 o 9 5 0 446.06 453.86 226.37 o 10 5 0 23.19 -134.86 150.35 o 11 5 0 8.29 -99.96 357.32 o 0 6 0 3375.76 3613.68 165.48 o 1 6 0 1763.76 1962.06 67.59 o 2 6 0 728.19 863.77 43.75 o 3 6 0 307.38 403.77 31.82 o 4 6 0 2716.64 2994.16 120.65 o 5 6 0 185.40 225.02 47.16 o 6 6 0 103.69 107.39 92.05 o 7 6 0 526.65 548.17 158.54 o 8 6 0 49.75 32.22 54.07 o 9 6 0 152.89 130.81 94.32 o 10 6 0 17.06 61.75 97.77 o 1 7 0 7609.33 8558.62 289.26 o 2 7 0 486.11 661.95 48.18 o 3 7 0 443.41 538.14 46.60 o 4 7 0 1077.01 1091.54 68.66 o 5 7 0 389.89 439.81 60.96 o 6 7 0 1488.47 1969.54 302.78 o 7 7 0 302.46 274.62 74.85 o 8 7 0 209.32 96.74 73.87 o 9 7 0 2.25 94.90 80.62 o 10 7 0 107.10 173.77 251.42 o 0 8 0 4534.56 4256.16 451.65 o 1 8 0 699.30 877.22 67.15 o 2 8 0 432.19 502.07 55.22 o 3 8 0 1065.30 1247.32 116.05 o 4 8 0 18.00 -4.52 44.63 o 5 8 0 668.71 779.75 100.28 o 6 8 0 94.51 -41.45 358.39 o 7 8 0 3.54 -179.12 464.08 o 8 8 0 0.07 -155.60 245.51 o 9 8 0 86.88 -66.26 137.64 o 1 9 0 2532.66 2583.28 216.03 o 2 9 0 29.99 -1.30 77.69 o 3 9 0 4.27 -24.44 44.56 o 4 9 0 700.12 849.83 83.48 o 5 9 0 293.35 279.20 144.85 o 6 9 0 1154.54 1120.79 365.92 o 7 9 0 3.50 -60.55 636.93 o 8 9 0 25.13 -231.76 680.80 o 0 10 0 361.79 412.94 152.08 o 1 10 0 1514.76 1468.51 157.78 o 2 10 0 13.81 52.45 93.65 o 3 10 0 940.53 1325.39 169.16 o 4 10 0 343.00 773.16 303.08 o 5 10 0 346.17 244.04 339.79 o 6 10 0 12.89 -110.16 456.68 o 7 10 0 13.07 -121.55 565.72 o 1 11 0 155.64 321.18 115.58 o 2 11 0 6.04 -89.36 101.55 o 3 11 0 0.10 7.31 107.09 o 4 11 0 206.02 294.25 299.43 o 5 11 0 46.58 -99.09 366.27 o 0 12 0 437.50 563.30 196.90 o 1 12 0 156.23 137.92 120.74 o 2 12 0 444.61 569.09 149.06 o 3 12 0 330.37 377.00 273.44 o -12 1 1 1.59 -4.46 185.39 o -11 1 1 123.49 446.04 187.86 o -9 1 1 82.28 160.67 196.72 o -7 1 1 182.92 413.58 161.29 o -6 1 1 351.40 390.15 153.03 o -5 1 1 2243.09 2020.10 106.16 o -4 1 1 13429.43 13132.90 671.19 o -3 1 1 8777.35 8850.46 392.31 o -2 1 1 3850.82 3995.48 177.19 o -1 1 1 1696.62 1827.98 76.24 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4.43 301.72 381.81 o -11 3 1 10.49 -132.52 341.44 o -10 3 1 0.94 90.35 166.42 o -9 3 1 72.71 92.45 147.73 o -8 3 1 508.91 566.80 246.31 o -7 3 1 1562.02 1236.54 189.49 o -6 3 1 64.50 62.22 36.48 o -5 3 1 528.59 558.57 44.77 o -4 3 1 1661.43 1504.08 64.95 o -3 3 1 23.44 19.09 17.46 o -2 3 1 3458.62 3537.75 131.44 o -1 3 1 1672.50 1728.54 66.01 o 0 3 1 2253.44 2208.24 82.76 o 1 3 1 66.66 83.10 17.93 o 2 3 1 52.52 88.41 18.48 o 3 3 1 914.60 888.64 47.30 o 4 3 1 304.20 344.20 36.61 o 5 3 1 1215.35 1151.67 174.55 o 6 3 1 803.37 786.29 203.63 o 7 3 1 112.40 74.58 49.61 o 8 3 1 20.88 39.96 115.68 o 9 3 1 153.41 189.68 155.51 o 10 3 1 5.02 -88.74 194.08 o 11 3 1 47.36 88.80 301.01 o -11 4 1 150.28 580.37 194.11 o -10 4 1 345.72 510.65 267.30 o -9 4 1 70.26 103.09 139.36 o -8 4 1 103.83 108.23 51.92 o -7 4 1 110.39 88.89 44.10 o -6 4 1 4570.95 4117.04 180.73 o -5 4 1 8.84 29.10 22.29 o -4 4 1 63.26 21.86 22.40 o -3 4 1 169.32 157.34 18.72 o -2 4 1 285.09 356.32 23.41 o -1 4 1 23717.23 23526.47 723.58 o 0 4 1 348.13 388.78 29.23 o 1 4 1 5274.75 5240.08 192.87 o 2 4 1 351.44 394.31 25.14 o 3 4 1 1027.48 1040.81 49.69 o 4 4 1 6353.78 5756.16 218.18 o 5 4 1 2035.99 1801.37 126.95 o 6 4 1 4229.10 3549.47 346.10 o 7 4 1 216.73 176.45 81.96 o 8 4 1 262.52 131.59 121.66 o 9 4 1 6.58 -134.88 130.57 o 10 4 1 36.37 102.44 287.93 o 11 4 1 54.83 -16.13 171.72 o -11 5 1 103.40 71.61 585.75 o -10 5 1 23.81 -11.92 191.74 o -9 5 1 76.47 79.77 104.55 o -8 5 1 26.03 -19.19 53.45 o -7 5 1 1550.58 1540.90 203.48 o -6 5 1 2016.95 1891.62 110.02 o -5 5 1 315.40 372.88 39.98 o -4 5 1 4488.51 4502.02 171.51 o -3 5 1 4125.36 3938.51 148.94 o -2 5 1 1842.03 1762.51 71.46 o -1 5 1 5260.69 5219.15 165.10 o 0 5 1 14633.45 14451.32 449.36 o 1 5 1 16.48 19.29 14.47 o 2 5 1 1712.55 1572.87 65.45 o 3 5 1 93.29 113.57 21.61 o 4 5 1 1174.52 1120.14 57.81 o 5 5 1 1847.54 1912.42 98.77 o 6 5 1 1.15 -42.59 69.89 o 7 5 1 854.79 984.47 147.30 o 8 5 1 193.35 93.10 57.11 o 9 5 1 191.29 201.39 310.45 o 10 5 1 0.74 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5839.81 228.26 o -1 1 2 2905.64 2894.51 154.79 o 0 1 2 259.72 317.60 32.15 o 1 1 2 3104.50 2824.82 294.49 o 2 1 2 33184.71 26528.92 1678.75 o 3 1 2 2683.61 2732.41 207.35 o 4 1 2 698.98 1213.93 233.37 o 7 1 2 12.33 88.05 137.92 o 8 1 2 149.96 481.36 166.22 o 9 1 2 23.96 198.53 144.86 o 10 1 2 6.12 265.94 155.12 o 11 1 2 2.05 142.38 149.42 o -12 2 2 244.26 604.23 226.17 o -11 2 2 110.75 185.17 227.24 o -10 2 2 23.69 -121.17 176.85 o -9 2 2 143.95 260.31 196.00 o -8 2 2 113.03 36.14 134.83 o -7 2 2 500.77 727.95 336.51 o -6 2 2 841.24 836.57 61.08 o -5 2 2 1372.51 1292.27 71.75 o -4 2 2 2448.82 2379.46 92.98 o -3 2 2 3.78 21.73 15.74 o -2 2 2 38614.14 42359.34 1673.37 o -1 2 2 317.01 354.16 25.94 o 0 2 2 5596.81 5376.83 223.40 o 1 2 2 10898.57 10451.92 398.29 o 2 2 2 689.99 666.41 40.00 o 3 2 2 293.33 414.70 43.40 o 4 2 2 97.43 74.24 54.37 o 5 2 2 3279.46 5094.49 511.78 o 7 2 2 74.28 -20.18 116.15 o 8 2 2 451.55 1110.85 300.61 o 9 2 2 237.61 580.92 178.81 o 10 2 2 27.95 237.57 162.57 o 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