#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:12:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181151 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223027.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_2223027_Fobs loop_ _publ_author_name 'Lu, Jiu-Fu' 'Min, Suo-Tian' 'Ge, Hong-Guang' 'Ji, Xiao-Hui' 'Bai, Yue-Fei' _publ_section_title ; N'-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-4-hydroxy-3-methoxybenzohydrazide dihydrate ; _journal_coeditor_code CI2888 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2259 _journal_volume 65 _journal_year 2009 _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 112.420 _cell_angle_gamma 90.000 _cell_length_a 9.2620 _cell_length_b 8.6790 _cell_length_c 24.2890 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7831 _cod_data_source_file ci2888Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI2888r P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.19 _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 11123.00 11372.67 762.49 o 2 0 0 2077.35 2231.09 152.66 o 3 0 0 15391.38 15770.28 1057.64 o 4 0 0 15081.46 15499.19 1039.21 o 5 0 0 1934.20 1716.68 120.95 o 6 0 0 555.27 642.29 67.17 o 7 0 0 73.44 67.40 33.84 o 8 0 0 1332.69 1236.45 119.14 o 9 0 0 212.50 253.02 108.15 o 10 0 0 47.51 27.97 53.69 o 1 1 0 7534.24 7721.62 365.90 o 2 1 0 1076.49 993.54 53.70 o 3 1 0 37.29 29.08 7.76 o 4 1 0 4974.94 5272.17 251.10 o 5 1 0 239.91 238.43 27.11 o 6 1 0 66.42 59.33 14.18 o 7 1 0 33.60 68.03 18.48 o 8 1 0 509.80 516.78 45.10 o 9 1 0 13.74 42.29 24.49 o 10 1 0 0.10 -0.81 30.01 o 0 2 0 897.89 819.65 56.93 o 1 2 0 11574.15 12084.37 573.03 o 2 2 0 808.95 848.85 42.55 o 3 2 0 255.96 255.01 22.74 o 4 2 0 2323.07 2183.06 116.41 o 5 2 0 1821.66 1789.28 97.58 o 6 2 0 5.87 19.40 14.42 o 7 2 0 457.03 536.81 40.03 o 8 2 0 54.96 97.06 27.76 o 9 2 0 570.02 595.37 62.42 o 10 2 0 1.26 -9.85 31.60 o 1 3 0 1901.52 1846.83 100.02 o 2 3 0 100.06 93.37 8.79 o 3 3 0 866.94 809.98 41.50 o 4 3 0 20.26 27.17 11.45 o 5 3 0 820.43 820.18 49.50 o 6 3 0 504.04 541.44 53.30 o 7 3 0 507.62 533.82 46.41 o 8 3 0 105.07 119.88 31.10 o 9 3 0 1.03 -11.12 28.38 o 10 3 0 6.74 -32.25 31.82 o 0 4 0 5705.79 5470.27 370.02 o 1 4 0 397.86 407.10 23.94 o 2 4 0 532.76 559.53 30.87 o 3 4 0 740.84 827.94 43.59 o 4 4 0 514.61 533.02 63.19 o 5 4 0 525.04 540.04 44.35 o 6 4 0 51.70 43.24 19.33 o 7 4 0 429.41 424.92 59.25 o 8 4 0 12.65 11.09 26.77 o 9 4 0 0.90 17.62 33.22 o 10 4 0 14.90 -59.08 56.90 o 1 5 0 91.84 102.93 15.10 o 2 5 0 6602.25 6510.77 347.11 o 3 5 0 1888.40 1880.52 104.67 o 4 5 0 36.57 47.02 21.02 o 5 5 0 439.32 436.35 45.71 o 6 5 0 5084.46 5164.23 357.07 o 7 5 0 473.97 550.94 50.59 o 8 5 0 85.74 92.73 30.56 o 9 5 0 37.73 65.29 36.60 o 0 6 0 0.61 -2.00 13.66 o 1 6 0 11.17 15.86 12.61 o 2 6 0 1749.66 1653.38 125.33 o 3 6 0 49.86 36.94 17.22 o 4 6 0 308.57 268.75 31.30 o 5 6 0 601.48 640.26 52.62 o 6 6 0 0.96 -14.99 20.71 o 7 6 0 9.59 2.24 25.78 o 8 6 0 2.68 30.37 28.45 o 9 6 0 7.40 -51.51 58.70 o 1 7 0 506.88 533.41 38.92 o 2 7 0 316.77 368.59 30.76 o 3 7 0 375.83 311.00 33.51 o 4 7 0 58.66 25.70 21.09 o 5 7 0 12.24 -18.66 20.62 o 6 7 0 3.74 -18.36 24.30 o 7 7 0 300.11 244.06 39.42 o 8 7 0 5.43 -4.04 30.36 o 0 8 0 24.40 26.23 28.42 o 1 8 0 141.66 182.37 28.56 o 2 8 0 3.78 14.96 19.42 o 3 8 0 1.02 -1.97 36.52 o 4 8 0 28.82 24.98 22.62 o 5 8 0 0.56 29.00 25.94 o 6 8 0 23.29 41.63 29.16 o 7 8 0 16.84 10.88 29.43 o 1 9 0 28.30 29.43 31.16 o 2 9 0 58.15 85.17 32.64 o 3 9 0 48.34 36.34 31.95 o 4 9 0 0.43 12.62 29.50 o 5 9 0 0.19 49.23 30.34 o 6 9 0 24.93 -10.16 29.34 o 0 10 0 107.42 123.54 45.24 o 1 10 0 39.13 -1.37 33.91 o 2 10 0 10.00 -30.45 45.84 o 3 10 0 5.25 -50.16 33.44 o 4 10 0 16.27 -3.45 32.79 o 1 11 0 2.20 24.98 48.12 o -11 1 1 62.23 120.74 69.87 o -10 1 1 10.98 2.96 28.97 o -9 1 1 374.09 396.89 40.72 o -8 1 1 493.20 513.24 44.01 o -7 1 1 2922.84 2899.24 174.43 o -6 1 1 193.91 239.27 23.24 o -5 1 1 58.32 60.62 9.50 o -4 1 1 3616.24 3340.21 160.23 o -3 1 1 6562.41 6544.15 340.61 o -2 1 1 15713.64 15623.60 740.24 o -1 1 1 0.91 0.13 2.09 o 0 1 1 1139.59 1141.01 59.66 o 1 1 1 11021.57 10809.65 510.92 o 2 1 1 19824.37 19848.05 1026.35 o 3 1 1 342.69 294.88 19.96 o 4 1 1 1990.10 1961.31 105.31 o 5 1 1 3311.26 3302.15 175.19 o 6 1 1 2037.75 1928.23 105.65 o 7 1 1 196.95 176.12 24.36 o 8 1 1 136.65 133.26 28.11 o 9 1 1 138.22 132.69 35.56 o 10 1 1 11.74 1.73 30.10 o -10 2 1 7.97 8.38 31.25 o -9 2 1 127.89 112.53 30.82 o -8 2 1 15.45 49.13 23.76 o -7 2 1 7.93 -1.30 14.19 o -6 2 1 152.24 173.15 19.74 o -5 2 1 1353.53 1477.99 81.85 o -4 2 1 4.54 -2.66 6.03 o -3 2 1 1503.24 1533.47 74.95 o -2 2 1 127.77 128.25 11.01 o -1 2 1 9888.55 9708.18 512.86 o 0 2 1 11.12 22.57 5.74 o 1 2 1 12.93 15.61 4.40 o 2 2 1 1441.86 1410.38 68.70 o 3 2 1 583.41 554.91 33.38 o 4 2 1 1745.72 1751.70 95.31 o 5 2 1 95.54 138.48 21.68 o 6 2 1 8.90 20.40 13.75 o 7 2 1 215.64 272.20 30.69 o 8 2 1 51.75 71.27 35.24 o 9 2 1 39.52 37.30 30.23 o 10 2 1 0.32 -38.41 29.70 o -10 3 1 0.31 -41.14 37.34 o -9 3 1 7.10 4.76 26.59 o -8 3 1 171.83 208.15 59.11 o -7 3 1 672.33 757.32 58.72 o -6 3 1 153.12 198.55 24.81 o -5 3 1 1.57 3.42 12.22 o -4 3 1 459.33 449.40 25.54 o -3 3 1 4209.52 3789.44 181.29 o -2 3 1 1348.65 1186.02 75.70 o -1 3 1 321.69 330.77 19.41 o 0 3 1 2236.45 2049.22 98.78 o 1 3 1 2339.55 2109.77 101.90 o 2 3 1 4289.95 4200.43 200.42 o 3 3 1 1894.67 1889.18 92.48 o 4 3 1 157.71 145.72 23.36 o 5 3 1 670.87 746.95 46.74 o 6 3 1 906.60 946.03 67.48 o 7 3 1 0.73 18.82 19.78 o 8 3 1 38.34 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225.01 198.25 29.88 o 5 5 1 1851.76 1470.97 160.55 o 6 5 1 461.34 450.00 42.90 o 7 5 1 18.33 4.10 30.52 o 8 5 1 61.29 51.58 28.16 o 9 5 1 99.40 134.35 40.84 o -9 6 1 102.87 98.76 35.54 o -8 6 1 20.68 -1.37 27.39 o -7 6 1 22.37 29.49 33.44 o -6 6 1 244.98 302.87 39.69 o -5 6 1 948.63 1066.53 74.83 o -4 6 1 233.92 230.35 28.56 o -3 6 1 139.04 161.90 19.77 o -2 6 1 699.22 723.42 46.44 o -1 6 1 1590.68 1618.51 91.55 o 0 6 1 771.98 746.61 46.36 o 1 6 1 487.81 421.97 30.99 o 2 6 1 242.81 229.31 22.61 o 3 6 1 769.48 717.50 56.05 o 4 6 1 533.85 588.55 57.95 o 5 6 1 199.24 283.51 32.94 o 6 6 1 501.87 444.69 44.19 o 7 6 1 268.62 285.27 42.38 o 8 6 1 23.31 25.33 29.21 o -8 7 1 1.20 -41.74 27.82 o -7 7 1 80.59 129.06 33.15 o -6 7 1 0.81 -20.00 22.60 o -5 7 1 11.82 -0.17 20.67 o -4 7 1 61.58 89.79 23.41 o -3 7 1 20.63 16.57 19.11 o -2 7 1 1.06 -7.93 14.28 o -1 7 1 178.85 164.81 20.69 o 0 7 1 7.27 -23.56 16.61 o 1 7 1 75.07 95.33 20.90 o 2 7 1 15.18 2.97 14.64 o 3 7 1 258.86 264.59 31.26 o 4 7 1 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1 8.40 55.86 47.87 o 2 10 1 2.54 -9.83 34.74 o 3 10 1 27.75 3.61 34.43 o 4 10 1 1.40 46.62 36.66 o -1 11 1 5.51 25.49 46.73 o 0 11 1 95.18 35.05 31.99 o 1 11 1 48.75 45.54 41.38 o -10 0 2 414.95 538.57 72.25 o -9 0 2 355.19 460.02 62.65 o -8 0 2 116.60 50.17 28.61 o -7 0 2 37.22 26.70 23.39 o -6 0 2 4041.40 3502.05 240.41 o -5 0 2 892.42 1168.34 83.87 o -4 0 2 2245.20 2308.09 158.98 o -3 0 2 10990.27 10531.92 707.39 o -2 0 2 737.27 784.62 54.64 o -1 0 2 7683.30 7590.40 507.95 o 0 0 2 170.70 204.09 14.91 o 1 0 2 8592.96 8580.36 576.06 o 2 0 2 7439.14 7445.82 499.76 o 3 0 2 412.19 397.37 31.90 o 4 0 2 2201.54 2371.15 163.39 o 5 0 2 331.30 403.65 36.29 o 6 0 2 214.89 239.56 36.97 o 7 0 2 485.64 504.96 60.19 o 8 0 2 119.67 114.28 34.94 o 9 0 2 275.66 231.35 47.67 o 10 0 2 184.39 132.85 44.85 o -11 1 2 9.03 -17.47 59.85 o -10 1 2 3.97 -7.64 30.88 o -9 1 2 442.69 410.83 41.97 o -8 1 2 71.94 38.01 19.82 o -7 1 2 60.92 101.17 19.82 o -6 1 2 22.47 35.97 13.11 o -5 1 2 1698.82 1762.75 96.10 o -4 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