#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232848.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_2232848_Fobs loop_ _publ_author_name 'Cheng, Pei-Chi' 'Zhan, Jun-Xiang' 'Wu, Cheng-You' 'Lin, Chia-Her' _publ_section_title ; Poly[[aqua(\m~5~-3,4,5,6-tetracarboxycyclohexane-1,2-dicarboxylato)strontium] monohydrate] ; _journal_coeditor_code LH5373 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1899 _journal_page_last m1900 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.614 _cell_angle_beta 80.746 _cell_angle_gamma 77.041 _cell_length_a 6.1583 _cell_length_b 9.4491 _cell_length_c 13.6710 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7475 _[local]_cod_data_source_file lh5373Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.97 _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 1338.76 1431.92 25.14 o 2 0 0 821.78 783.84 11.04 o 3 0 0 4337.73 4433.94 56.58 o 4 0 0 2693.23 2641.31 44.64 o 5 0 0 48.89 47.41 8.89 o 6 0 0 173.78 200.12 29.48 o -7 1 0 409.22 350.89 42.03 o -6 1 0 38.19 25.09 20.28 o -5 1 0 344.21 314.22 17.76 o -4 1 0 738.26 751.46 18.49 o -3 1 0 2.61 1.38 2.83 o -2 1 0 143.84 154.06 5.21 o -1 1 0 236.38 240.99 3.20 o 0 1 0 135.27 141.62 2.62 o 1 1 0 21.43 21.35 1.25 o 2 1 0 112.95 106.47 3.91 o 3 1 0 2622.97 2672.87 41.51 o 4 1 0 3254.70 3290.13 66.92 o 5 1 0 234.70 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739.11 18.16 o -2 -7 1 651.90 627.01 14.42 o -1 -7 1 60.53 54.88 7.12 o 0 -7 1 392.12 388.48 13.97 o 1 -7 1 42.94 47.26 6.63 o 2 -7 1 9.56 14.24 7.35 o 3 -7 1 90.70 99.89 18.92 o 4 -7 1 138.87 119.15 17.41 o 5 -7 1 3.74 3.61 14.70 o -7 -6 1 89.39 80.93 18.61 o -6 -6 1 369.43 368.03 26.56 o -5 -6 1 124.89 124.21 17.57 o -4 -6 1 369.06 376.12 15.84 o -3 -6 1 288.01 294.80 18.92 o -2 -6 1 1839.61 1797.34 32.67 o -1 -6 1 3230.05 3238.45 38.11 o 0 -6 1 2755.78 2696.47 32.93 o 1 -6 1 969.38 951.30 16.21 o 2 -6 1 1585.65 1623.83 29.10 o 3 -6 1 1678.35 1671.48 43.34 o 4 -6 1 124.85 126.82 16.01 o 5 -6 1 48.67 39.15 14.39 o 6 -6 1 117.63 205.97 42.03 o -7 -5 1 321.76 347.12 27.60 o -6 -5 1 518.46 510.85 29.28 o -5 -5 1 909.32 924.89 36.18 o -4 -5 1 3.66 3.88 2.50 o -3 -5 1 446.33 446.18 12.09 o -2 -5 1 333.07 329.25 9.22 o -1 -5 1 291.17 297.37 11.80 o 0 -5 1 284.83 246.55 13.04 o 1 -5 1 163.60 182.15 7.16 o 2 -5 1 24.89 25.91 4.91 o 3 -5 1 873.85 871.04 20.23 o 4 -5 1 132.57 115.50 13.87 o 5 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