#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216544.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_2216544_Fobs loop_ _publ_author_name 'Wu, Deng-Yu' 'Li, Fang-Shi' 'Xia, Jin-Yun' 'Mao, Nan-Wen' 'Yao, Hong-Liang' _publ_section_title ; (4-Carboxybutyl)triphenylphosphonium bromide ; _journal_coeditor_code HK2349 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4532 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.910 _cell_angle_beta 87.150 _cell_angle_gamma 81.070 _cell_length_a 9.2690 _cell_length_b 13.6740 _cell_length_c 17.0750 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8113 _[local]_cod_data_source_file hk2349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.93 _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 0 229.92 390.55 22.21 o 2 0 0 13786.20 12858.02 136.38 o 3 0 0 2243.54 2437.11 78.06 o 4 0 0 140.01 139.10 46.82 o 5 0 0 526.90 613.42 66.51 o 6 0 0 537.67 509.17 85.69 o 7 0 0 65.50 112.72 74.81 o 8 0 0 39.84 5.79 100.13 o 9 0 0 3.67 66.22 113.26 o 10 0 0 203.93 174.52 128.41 o 11 0 0 7.92 122.45 122.45 o -11 1 0 31.90 34.32 112.08 o -10 1 0 91.94 87.39 111.66 o -9 1 0 66.01 104.73 104.73 o -8 1 0 338.10 310.32 95.35 o -7 1 0 362.86 421.94 83.25 o -6 1 0 2.38 5.20 51.58 o -5 1 0 348.20 398.57 45.05 o -4 1 0 2493.14 2926.36 73.81 o -3 1 0 208.98 222.55 27.75 o -2 1 0 17406.59 16453.89 109.82 o -1 1 0 664.40 843.47 21.98 o 0 1 0 145.49 206.43 6.87 o 1 1 0 1755.00 2558.39 33.53 o 2 1 0 23605.07 18076.80 457.97 o 3 1 0 58.95 33.61 20.45 o 4 1 0 1754.80 1730.02 54.23 o 5 1 0 1105.36 1154.34 58.24 o 6 1 0 339.70 388.80 59.28 o 7 1 0 1611.22 1956.45 103.93 o 8 1 0 271.48 273.08 91.93 o 9 1 0 10.83 24.78 97.19 o 10 1 0 265.09 302.06 122.13 o 11 1 0 6.91 185.99 110.90 o -10 2 0 0.27 93.32 93.32 o -9 2 0 0.39 96.46 74.50 o -8 2 0 19.06 55.96 60.27 o -7 2 0 213.12 241.71 61.30 o -6 2 0 1029.89 1084.25 69.02 o -5 2 0 249.22 221.26 37.24 o -4 2 0 2188.26 2682.09 70.22 o -3 2 0 52.62 32.23 23.08 o -2 2 0 16612.88 16161.93 116.73 o -1 2 0 299.38 418.58 20.58 o 0 2 0 8884.56 9726.71 84.99 o 1 2 0 2736.41 3245.42 43.89 o 2 2 0 13790.72 14369.83 104.57 o 3 2 0 11702.21 12037.56 110.74 o 4 2 0 2582.19 2761.09 64.50 o 5 2 0 968.33 1058.44 52.44 o 6 2 0 406.70 354.41 51.29 o 7 2 0 81.98 254.64 56.99 o 8 2 0 232.78 333.91 66.91 o 9 2 0 64.85 108.54 74.16 o 10 2 0 36.42 134.79 86.53 o 11 2 0 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