#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228547.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228547_Fobs loop_ _publ_author_name 'Zhao, Liang' 'Feng, Li-Ping' _publ_section_title ; 2,6-Dibromo-4-butylanilinium chloride ; _journal_coeditor_code RZ2526 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3266 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.286 _cell_angle_beta 87.581 _cell_angle_gamma 87.174 _cell_length_a 4.9785 _cell_length_b 8.7844 _cell_length_c 14.8982 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file rz2526Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 133.05 _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 13.93 27.03 5.74 o 2 0 0 1702.28 1643.07 39.86 o 3 0 0 12.66 11.18 5.92 o 4 0 0 311.63 386.87 37.10 o 5 0 0 310.21 308.73 38.96 o 6 0 0 43.27 0.14 20.47 o -6 1 0 13.54 1.23 18.20 o -5 1 0 194.30 192.08 21.09 o -4 1 0 1325.32 1291.19 53.90 o -3 1 0 4.46 55.18 18.23 o -2 1 0 172.06 164.23 8.99 o -1 1 0 1535.92 1594.74 39.52 o 1 1 0 8070.07 7334.14 113.68 o 2 1 0 160.89 153.69 8.05 o 3 1 0 51.90 64.49 9.49 o 4 1 0 326.45 336.79 25.33 o 5 1 0 368.50 371.04 64.35 o 6 1 0 94.04 93.45 28.89 o -6 2 0 0.84 -4.64 25.56 o -5 2 0 47.09 60.22 46.21 o -4 2 0 548.74 610.47 29.79 o -3 2 0 3234.82 3152.04 162.77 o -2 2 0 6.88 35.18 7.67 o -1 2 0 4392.39 4747.49 133.30 o 0 2 0 2974.73 3206.11 58.44 o 1 2 0 910.38 1103.77 92.53 o 2 2 0 7791.95 7974.01 276.87 o 3 2 0 2964.97 2935.22 136.05 o 4 2 0 12.30 21.74 9.19 o 5 2 0 9.07 19.37 11.77 o 6 2 0 36.85 66.22 30.55 o -6 3 0 24.74 36.29 25.03 o -5 3 0 35.25 82.36 24.31 o -4 3 0 16.10 12.37 8.38 o -3 3 0 655.06 675.63 22.54 o -2 3 0 2050.29 1825.67 91.44 o -1 3 0 48.22 67.37 6.84 o 0 3 0 4.61 9.82 2.59 o 1 3 0 1492.51 1618.10 185.55 o 2 3 0 2.83 42.80 7.89 o 3 3 0 3514.23 3404.35 132.06 o 4 3 0 1005.71 1012.10 60.83 o 5 3 0 102.05 84.96 26.64 o 6 3 0 2.29 6.05 18.27 o -5 4 0 107.11 200.77 37.92 o -4 4 0 67.54 109.38 23.32 o -3 4 0 526.99 581.87 41.02 o -2 4 0 142.62 141.36 29.40 o -1 4 0 7369.23 7666.64 488.35 o 0 4 0 1948.19 2219.72 57.53 o 1 4 0 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3 -3 1 41.65 76.58 10.29 o 4 -3 1 219.11 194.85 30.06 o 5 -3 1 99.71 137.31 26.22 o 6 -3 1 130.70 166.91 33.92 o -6 -2 1 0.63 -24.99 24.99 o -5 -2 1 148.77 152.09 30.75 o -4 -2 1 1189.51 1179.21 59.62 o -3 -2 1 288.16 265.27 14.76 o -2 -2 1 1601.56 1656.88 50.72 o -1 -2 1 1748.78 1891.71 112.98 o 0 -2 1 55.37 47.27 7.86 o 1 -2 1 7004.69 6341.92 193.19 o 2 -2 1 6198.57 5989.43 145.91 o 3 -2 1 10.69 90.41 15.73 o 4 -2 1 227.95 197.78 12.73 o 5 -2 1 15.24 -1.81 31.77 o 6 -2 1 3.36 3.92 26.77 o -6 -1 1 100.92 136.13 34.34 o -5 -1 1 12.55 3.83 12.34 o -4 -1 1 7.85 -4.02 7.80 o -3 -1 1 2994.36 2736.20 89.56 o -2 -1 1 2883.08 2747.67 101.98 o -1 -1 1 1169.05 1008.00 37.16 o 1 -1 1 2484.27 2438.00 46.95 o 2 -1 1 2947.86 2792.56 118.14 o 3 -1 1 2200.97 2018.10 63.43 o 4 -1 1 188.95 200.16 16.91 o 5 -1 1 112.22 103.82 15.35 o 6 -1 1 107.27 39.83 26.25 o -6 0 1 57.23 35.66 20.37 o -5 0 1 302.55 287.68 39.83 o -4 0 1 245.88 246.06 23.94 o -3 0 1 175.79 191.03 23.93 o -2 0 1 12910.44 13235.71 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