#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/03/2100369.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_2100369_Fobs loop_ _publ_author_name 'Britton, Doyle' _publ_section_title ; 3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates ; _journal_coeditor_code DE5020 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 109 _journal_page_last 117 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.600 _cell_angle_beta 108.550 _cell_angle_gamma 106.130 _cell_length_a 8.2440 _cell_length_b 9.1200 _cell_length_c 11.6870 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file de5020MBr-Asup5.hkl _[local]_cod_data_source_block MBr-A #BEGIN Tags that were not found in dictionaries: _shelx_title 'MBr-A in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.88 _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' 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 5.08 51.90 4.71 o 2 0 0 8789.41 9631.66 123.00 o 3 0 0 152.26 155.36 6.61 o 4 0 0 20196.17 20555.17 260.62 o 5 0 0 34.11 56.97 8.63 o 6 0 0 34.38 50.52 13.00 o 7 0 0 46.89 75.58 39.20 o 8 0 0 2506.01 2448.83 89.95 o 9 0 0 176.28 228.99 30.07 o -9 1 0 44.44 129.52 40.64 o -8 1 0 94.37 143.28 25.87 o -7 1 0 332.36 334.26 20.04 o -6 1 0 0.50 12.51 11.64 o -5 1 0 19.27 39.67 10.11 o -4 1 0 678.62 632.14 13.48 o -3 1 0 550.47 539.94 14.11 o -2 1 0 739.14 733.34 28.28 o -1 1 0 237.37 256.07 4.89 o 0 1 0 5981.35 6039.18 78.38 o 1 1 0 2.10 10.68 3.67 o 2 1 0 4825.41 4820.88 67.94 o 3 1 0 106.71 130.28 6.83 o 4 1 0 8353.29 8051.36 108.47 o 5 1 0 13.24 29.94 8.66 o 6 1 0 1816.30 1782.89 55.86 o 7 1 0 32.87 23.69 23.63 o 8 1 0 1673.63 1808.83 63.71 o 9 1 0 49.83 39.57 29.54 o -10 2 0 808.51 752.58 67.20 o -9 2 0 194.27 263.20 41.66 o -8 2 0 46.12 90.01 30.32 o -7 2 0 875.08 876.00 28.59 o -6 2 0 5589.81 5416.22 92.33 o -5 2 0 578.87 568.80 18.75 o -4 2 0 456.92 447.31 26.40 o -3 2 0 2257.24 2341.28 40.00 o -2 2 0 1925.71 2026.45 28.70 o -1 2 0 809.24 930.08 16.41 o 0 2 0 1017.67 1099.70 16.58 o 1 2 0 681.86 766.33 13.71 o 2 2 0 10.67 49.24 6.68 o 3 2 0 504.37 555.39 13.42 o 4 2 0 3.36 16.36 7.27 o 5 2 0 439.60 466.62 40.15 o 6 2 0 1880.05 1882.56 59.21 o 7 2 0 97.10 119.14 26.56 o 8 2 0 81.96 112.62 31.34 o -10 3 0 786.85 786.55 59.23 o -9 3 0 40.22 52.76 20.26 o -8 3 0 463.59 464.71 24.66 o -7 3 0 531.09 466.64 25.72 o -6 3 0 10255.46 9909.92 155.31 o -5 3 0 41.99 60.20 10.01 o -4 3 0 3095.30 3097.15 53.24 o -3 3 0 559.76 590.12 12.10 o -2 3 0 36390.71 37145.91 703.58 o -1 3 0 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135.61 o -1 7 0 2375.91 2344.65 39.45 o 0 7 0 1717.62 1723.31 38.42 o 1 7 0 0.39 7.08 12.35 o 2 7 0 3017.31 3037.51 78.66 o 3 7 0 143.56 201.49 19.01 o 4 7 0 112.70 156.49 19.48 o 5 7 0 55.05 69.42 41.98 o -9 8 0 1033.43 1005.52 107.88 o -8 8 0 102.09 119.75 22.56 o -7 8 0 1161.25 1134.77 43.07 o -6 8 0 1903.64 1838.04 53.56 o -5 8 0 760.13 761.75 37.40 o -4 8 0 44.56 82.86 13.62 o -3 8 0 2158.65 2124.04 45.10 o -2 8 0 5405.90 5397.19 91.93 o -1 8 0 84.26 125.00 19.93 o 0 8 0 192.88 207.40 35.94 o 1 8 0 832.65 802.42 38.07 o 2 8 0 3747.72 3691.05 94.10 o 3 8 0 241.13 245.09 27.44 o 4 8 0 89.77 147.67 56.96 o -8 9 0 724.93 709.74 36.92 o -7 9 0 147.22 159.04 23.39 o -6 9 0 2.69 54.76 27.70 o -5 9 0 1657.90 1650.94 53.97 o -4 9 0 707.91 672.51 30.44 o -3 9 0 0.65 12.55 16.26 o -2 9 0 64.79 71.83 21.07 o -1 9 0 1256.32 1250.81 102.67 o 0 9 0 64.64 103.57 23.71 o 1 9 0 235.88 249.98 29.66 o 2 9 0 403.15 388.12 32.54 o 3 9 0 63.82 125.35 29.84 o -7 10 0 903.66 922.57 42.10 o -6 10 0 13.61 30.79 21.70 o -5 10 0 194.00 188.38 62.68 o -4 10 0 2447.64 2496.45 66.42 o -3 10 0 1694.06 1668.26 78.06 o -2 10 0 17.86 13.14 21.86 o -1 10 0 23.88 39.20 24.88 o 0 10 0 673.72 668.91 38.25 o 1 10 0 397.91 391.52 36.21 o 2 10 0 62.23 105.72 30.05 o -6 11 0 108.70 127.39 25.52 o -5 11 0 756.29 796.22 37.49 o -4 11 0 2073.64 2324.90 96.28 o -3 11 0 54.54 93.17 27.60 o -2 11 0 273.63 365.14 32.32 o -1 11 0 962.02 955.84 46.31 o 0 11 0 1105.08 1123.83 50.47 o 0 -11 1 0.75 48.24 37.43 o 1 -11 1 786.75 755.02 40.59 o 2 -11 1 1036.10 1020.82 45.57 o 3 -11 1 48.93 78.08 24.91 o 4 -11 1 102.60 159.98 25.28 o 5 -11 1 1236.38 1263.38 75.09 o 6 -11 1 1882.38 1920.74 70.78 o -2 -10 1 73.46 143.45 57.01 o -1 -10 1 340.65 360.59 30.60 o 0 -10 1 214.55 216.90 28.05 o 1 -10 1 288.37 274.18 27.30 o 2 -10 1 191.31 170.37 23.39 o 3 -10 1 1405.75 1400.66 38.65 o 4 -10 1 37.79 59.34 20.37 o 5 -10 1 25.19 34.96 20.26 o 6 -10 1 566.20 548.98 47.99 o 7 -10 1 1007.70 1012.68 44.69 o -3 -9 1 166.08 244.24 30.40 o -2 -9 1 5.41 30.64 24.10 o -1 -9 1 405.85 398.82 30.95 o 0 -9 1 3965.45 3796.27 93.10 o 1 -9 1 1430.94 1311.77 46.23 o 2 -9 1 318.49 328.30 19.36 o 3 -9 1 10.64 34.97 14.19 o 4 -9 1 3294.25 3331.02 79.30 o 5 -9 1 2323.87 2251.99 61.59 o 6 -9 1 265.38 292.13 26.46 o 7 -9 1 657.21 656.87 37.82 o 8 -9 1 120.16 162.65 26.60 o -5 -8 1 10.97 54.65 32.62 o -4 -8 1 367.71 391.16 33.64 o -3 -8 1 48.99 110.87 27.43 o -2 -8 1 1310.26 1222.26 46.82 o -1 -8 1 988.94 932.55 54.64 o 0 -8 1 4483.20 4300.52 106.33 o 1 -8 1 95.28 96.75 12.98 o 2 -8 1 1244.78 1245.17 32.01 o 3 -8 1 385.61 410.61 25.17 o 4 -8 1 2229.59 2188.32 96.81 o 5 -8 1 12.38 9.87 16.09 o 6 -8 1 1748.34 1647.69 50.42 o 7 -8 1 1006.76 995.39 40.78 o 8 -8 1 715.59 721.60 37.73 o 9 -8 1 579.85 585.24 51.57 o -6 -7 1 61.17 166.42 36.36 o -5 -7 1 30.68 46.41 26.04 o -4 -7 1 29.84 23.54 22.68 o -3 -7 1 63.34 65.90 35.83 o -2 -7 1 423.91 459.02 29.66 o -1 -7 1 34.61 38.41 17.89 o 0 -7 1 363.53 349.21 33.74 o 1 -7 1 1140.58 1111.49 28.17 o 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