#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212018.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_2212018_Fobs loop_ _publ_author_name 'Zhang, Min' 'Su, Ping' 'Meng, Xiang-Gao' 'Xu, Xing-Man' _publ_section_title ; 1,4-Bis(bromomethyl)benzene ; _journal_coeditor_code BH2075 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o951 _journal_page_last o952 _journal_volume 63 _journal_year 2007 _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 98.885 _cell_angle_gamma 90.000 _cell_length_a 8.7424 _cell_length_b 4.6275 _cell_length_c 10.8189 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file bh2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061213cm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.30 _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 2 0 0 8.28 8.47 1.64 o 3 0 0 3977.67 3955.58 230.20 o 4 0 0 6635.21 7891.03 406.17 o 5 0 0 2634.01 3633.03 149.63 o 6 0 0 18.64 38.89 5.97 o 7 0 0 94.37 127.59 9.26 o 8 0 0 1534.22 2320.14 102.75 o 9 0 0 368.69 580.57 29.15 o 10 0 0 6.55 20.49 6.19 o 1 1 0 3622.14 4150.90 113.38 o 2 1 0 2599.13 2899.97 74.69 o 3 1 0 610.26 708.03 17.19 o 4 1 0 8.68 8.50 1.39 o 5 1 0 380.09 347.37 14.62 o 6 1 0 207.72 113.29 8.58 o 7 1 0 452.92 553.20 27.41 o 8 1 0 11.00 16.04 3.78 o 9 1 0 29.02 36.38 4.43 o 10 1 0 64.13 97.37 6.76 o 0 2 0 1255.04 1269.35 45.98 o 1 2 0 1256.21 1218.71 31.19 o 2 2 0 3.91 6.10 0.73 o 3 2 0 97.53 88.57 2.74 o 4 2 0 1704.39 1808.45 51.59 o 5 2 0 397.57 382.96 28.33 o 6 2 0 4.27 7.56 2.05 o 7 2 0 114.13 111.31 6.90 o 8 2 0 110.10 71.02 5.98 o 9 2 0 63.62 30.81 6.11 o 1 3 0 912.32 876.92 21.05 o 2 3 0 2296.66 2375.52 52.88 o 3 3 0 1274.53 1302.12 29.63 o 4 3 0 15.79 12.16 1.81 o 5 3 0 345.73 320.10 51.14 o 6 3 0 750.32 719.89 51.00 o 7 3 0 252.33 246.22 14.20 o 8 3 0 6.32 3.94 3.78 o 9 3 0 31.19 56.94 10.16 o 0 4 0 182.98 142.55 7.43 o 1 4 0 51.59 40.64 5.12 o 2 4 0 1.67 0.77 2.14 o 3 4 0 23.24 21.47 3.50 o 4 4 0 123.51 127.81 7.48 o 5 4 0 29.55 30.11 5.14 o 6 4 0 1.34 2.57 3.85 o 7 4 0 4.95 7.26 5.59 o 1 5 0 5.45 5.40 2.72 o 2 5 0 134.74 143.88 10.12 o 3 5 0 15.56 17.10 3.86 o 4 5 0 0.27 0.00 3.73 o 5 5 0 0.75 3.16 4.60 o -10 1 1 173.15 254.09 11.00 o -9 1 1 227.42 302.06 12.19 o -8 1 1 155.16 164.37 12.67 o -7 1 1 507.83 550.75 43.39 o -6 1 1 1469.04 861.58 33.30 o -5 1 1 2620.65 2469.56 68.85 o -4 1 1 1615.50 1821.86 52.77 o -3 1 1 2019.93 2164.29 56.08 o -2 1 1 8994.51 9464.82 242.23 o -1 1 1 4016.15 4329.47 108.15 o 0 1 1 5373.33 5210.44 166.88 o 1 1 1 1341.81 1531.74 40.84 o 2 1 1 5363.15 5420.92 170.21 o 3 1 1 3816.39 3762.17 114.62 o 4 1 1 2138.83 2423.67 66.66 o 5 1 1 59.54 63.65 5.63 o 7 1 1 616.73 472.35 19.92 o 8 1 1 278.44 370.36 18.95 o 9 1 1 0.04 0.00 3.69 o 10 1 1 86.94 128.34 7.99 o -10 2 1 1.06 0.00 3.46 o -9 2 1 55.35 82.51 7.94 o -8 2 1 367.04 347.48 31.18 o -7 2 1 567.23 597.11 38.42 o -6 2 1 129.67 129.07 8.80 o -5 2 1 168.20 155.89 4.80 o -4 2 1 2582.43 2734.57 68.95 o -3 2 1 3697.54 4007.11 100.63 o -2 2 1 317.69 328.43 8.70 o -1 2 1 377.31 384.59 10.86 o 0 2 1 4432.73 4423.82 135.99 o 1 2 1 2821.26 3014.69 71.54 o 2 2 1 929.84 989.47 23.75 o 3 2 1 7.66 7.80 0.81 o 4 2 1 1266.41 1333.89 64.12 o 5 2 1 1859.11 1992.30 55.50 o 6 2 1 197.14 204.06 10.60 o 7 2 1 1.21 1.37 2.21 o 9 2 1 123.93 90.27 12.22 o -9 3 1 12.82 12.55 4.49 o -8 3 1 2.78 2.33 3.69 o -7 3 1 0.27 0.00 3.16 o -6 3 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56.26 o 4 1 2 522.67 476.77 13.46 o 5 1 2 124.75 118.94 6.20 o 6 1 2 189.24 103.45 10.74 o 7 1 2 29.46 36.36 6.68 o 8 1 2 155.17 194.85 16.80 o 9 1 2 19.28 31.13 4.80 o 10 1 2 1.85 0.00 4.26 o -10 2 2 12.20 10.45 3.82 o -9 2 2 1.80 0.00 2.81 o -8 2 2 97.99 86.65 10.46 o -7 2 2 212.35 219.62 12.54 o -6 2 2 416.06 394.59 14.44 o -5 2 2 0.05 1.92 1.14 o -4 2 2 171.95 155.23 6.47 o -3 2 2 2005.36 2109.08 49.95 o -2 2 2 1501.93 1663.12 39.26 o -1 2 2 6.49 6.45 1.61 o 0 2 2 773.00 766.77 25.69 o 1 2 2 942.09 865.14 23.52 o 2 2 2 1103.72 689.94 36.76 o 3 2 2 30.92 26.08 1.70 o 4 2 2 86.61 76.86 3.10 o 5 2 2 249.70 271.40 14.56 o 6 2 2 465.23 479.15 26.39 o 7 2 2 13.04 13.35 3.33 o 8 2 2 24.19 24.01 5.39 o 9 2 2 29.47 21.14 6.77 o -9 3 2 176.27 160.96 20.28 o -8 3 2 143.13 133.41 20.98 o -7 3 2 0.01 1.41 3.23 o -6 3 2 298.67 318.62 18.47 o -5 3 2 1027.98 1047.85 39.92 o -4 3 2 1305.25 1362.16 49.65 o -3 3 2 7.18 8.40 1.36 o -2 3 2 683.66 752.31 24.32 o -1 3 2 2511.54 2688.20 96.98 o 0 3 2 1758.13 1754.22 46.23 o 1 3 2 82.42 63.34 2.49 o 2 3 2 525.73 514.61 17.47 o 3 3 2 846.18 821.36 23.89 o 4 3 2 1068.92 1070.59 28.63 o 5 3 2 82.66 74.79 4.63 o 6 3 2 56.77 58.24 6.19 o 7 3 2 210.48 251.38 20.03 o 8 3 2 146.18 140.07 8.09 o -7 4 2 41.97 44.16 5.51 o -6 4 2 16.95 19.69 4.31 o -5 4 2 2.41 3.73 3.18 o -4 4 2 15.76 13.15 3.22 o -3 4 2 184.09 191.67 6.33 o -2 4 2 58.76 58.49 3.25 o -1 4 2 5.00 3.86 1.73 o 0 4 2 16.39 15.01 2.70 o 1 4 2 169.40 146.71 10.51 o 2 4 2 47.43 36.29 4.39 o 3 4 2 6.84 4.43 2.64 o 4 4 2 0.15 1.62 2.86 o 5 4 2 60.10 63.53 5.44 o 6 4 2 18.31 20.62 4.22 o 7 4 2 2.50 0.00 3.73 o -5 5 2 56.29 98.56 12.51 o -4 5 2 29.44 51.94 6.36 o -3 5 2 3.44 2.49 3.84 o -2 5 2 1.19 1.70 3.21 o -1 5 2 121.73 122.88 6.08 o 0 5 2 38.00 41.74 4.53 o 1 5 2 0.25 0.62 2.55 o 2 5 2 2.07 5.92 2.94 o 3 5 2 42.01 48.94 9.72 o 4 5 2 40.42 52.86 5.41 o -10 1 3 39.98 62.17 5.13 o -9 1 3 561.48 680.21 27.15 o -8 1 3 585.04 396.92 33.52 o -7 1 3 488.16 393.13 47.38 o -6 1 3 117.85 98.74 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