#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213820.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_2213820_Fobs loop_ _publ_author_name 'Guo, Hong-Xu' 'Li, Guo-Ping' 'Liang, Min' _publ_section_title ; Poly[triaqua(\m~4~-5-sulfosalicylato)potassium(I)] ; _journal_coeditor_code HJ3040 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1558 _journal_page_last m1559 _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 87.394 _cell_angle_beta 81.907 _cell_angle_gamma 72.313 _cell_length_a 7.2648 _cell_length_b 7.2760 _cell_length_c 11.9225 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file hj3040Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _49' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.12 _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 2 0 0 27.28 34.22 0.94 o 3 0 0 10.54 24.64 0.90 o 4 0 0 2320.59 2363.75 23.55 o 5 0 0 195.36 205.66 3.38 o 6 0 0 111.45 109.23 2.95 o 7 0 0 0.68 1.69 0.54 o 8 0 0 37.33 36.90 4.78 o -7 1 0 67.82 68.74 7.33 o -6 1 0 29.06 30.41 1.47 o -5 1 0 29.47 32.32 1.75 o -4 1 0 24.94 28.28 1.25 o -3 1 0 1.21 0.83 0.34 o -2 1 0 122.53 139.25 1.95 o -1 1 0 877.70 808.84 7.49 o 1 1 0 438.98 438.98 3.03 o 2 1 0 1207.62 1148.81 7.25 o 3 1 0 1505.92 1373.25 8.92 o 4 1 0 221.34 213.58 3.19 o 5 1 0 120.23 131.55 2.74 o 6 1 0 150.01 147.07 3.56 o 7 1 0 208.48 209.52 5.40 o 8 1 0 0.02 -1.34 1.34 o -7 2 0 31.03 21.76 3.79 o -6 2 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15.79 1.11 o -2 -5 2 0.15 0.89 0.52 o -1 -5 2 450.91 479.86 5.73 o 0 -5 2 1015.10 1086.64 11.28 o 1 -5 2 1382.83 1518.82 19.60 o 2 -5 2 264.00 304.94 5.23 o 3 -5 2 10.12 8.34 1.22 o 4 -5 2 14.82 15.55 2.70 o 5 -5 2 144.75 172.44 10.08 o -8 -4 2 21.51 19.15 2.39 o -7 -4 2 61.07 74.25 4.26 o -6 -4 2 40.35 40.47 6.47 o -5 -4 2 44.63 42.89 2.19 o -4 -4 2 1126.15 1177.90 12.59 o -3 -4 2 5.91 7.72 0.91 o -2 -4 2 80.94 66.27 1.57 o -1 -4 2 1070.44 1252.46 10.88 o 0 -4 2 3303.37 3603.16 26.65 o 1 -4 2 7.15 7.19 0.54 o 2 -4 2 116.30 97.88 1.74 o 3 -4 2 0.23 0.79 1.45 o 4 -4 2 43.82 39.47 2.82 o 5 -4 2 153.56 180.41 9.53 o 6 -4 2 1.62 1.16 0.94 o -8 -3 2 0.01 0.88 1.70 o -7 -3 2 193.88 200.47 7.35 o -6 -3 2 158.98 145.76 6.59 o -5 -3 2 97.66 98.01 2.73 o -4 -3 2 12.77 14.55 1.05 o -3 -3 2 257.65 255.89 3.52 o -2 -3 2 763.60 786.14 7.48 o -1 -3 2 1607.44 1635.03 16.78 o 0 -3 2 41.09 49.84 1.46 o 1 -3 2 12.98 13.06 0.69 o 2 -3 2 816.88 837.30 5.89 o 3 -3 2 876.18 943.51 15.41 o 4 -3 2 64.96 59.86 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