#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224515.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_2224515_Fobs loop_ _publ_author_name 'Song, Wen-Dong' 'Wang, Hao' 'Liu, Juan-Hua' 'Ma, Xiao-Tian' 'Ng, Seik Weng' _publ_section_title ; Poly[[diaqua(\m~4~-1H-benzimidazole-5,6-dicarboxylato)strontium] monohydrate] ; _journal_coeditor_code XU2672 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1643 _journal_page_last m1644 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.860 _cell_angle_beta 83.974 _cell_angle_gamma 71.795 _cell_length_a 6.9088 _cell_length_b 7.0925 _cell_length_c 13.0375 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file xu2672Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.38 _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 17.29 21.82 1.10 o 2 0 0 20271.72 24053.32 3735.85 o 3 0 0 0.95 8.74 0.80 o 4 0 0 2738.97 3009.58 139.47 o 5 0 0 9.37 20.69 2.57 o 6 0 0 1523.22 1546.27 214.18 o 7 0 0 8.54 15.26 10.80 o 8 0 0 496.47 603.45 96.35 o -8 1 0 2.35 0.51 12.13 o -7 1 0 778.09 921.79 109.30 o -6 1 0 22.63 15.94 2.39 o -5 1 0 1127.84 1149.18 54.66 o -4 1 0 2.44 3.85 1.91 o -3 1 0 200.86 205.28 19.41 o -2 1 0 0.08 5.82 1.78 o -1 1 0 181.98 155.38 3.40 o 0 1 0 391.80 332.14 9.42 o 1 1 0 396.91 365.31 11.07 o 2 1 0 5405.25 6243.14 374.37 o 3 1 0 1311.49 1372.13 145.51 o 4 1 0 2059.57 2172.78 95.85 o 5 1 0 974.72 1103.85 98.67 o 6 1 0 921.28 901.25 75.52 o 7 1 0 221.40 390.27 48.06 o 8 1 0 390.80 353.48 64.56 o -7 2 0 9.22 5.90 13.29 o -6 2 0 60.10 54.13 7.97 o -5 2 0 4.60 1.28 2.20 o -4 2 0 113.97 172.30 9.14 o -3 2 0 125.14 153.38 10.34 o -2 2 0 1393.62 1490.21 50.63 o -1 2 0 12.69 13.17 1.97 o 0 2 0 72.49 78.62 3.67 o 1 2 0 2.14 3.84 0.88 o 2 2 0 37.05 59.21 3.52 o 3 2 0 187.83 214.85 12.56 o 4 2 0 1761.15 1697.32 54.30 o 5 2 0 234.39 254.12 24.34 o 6 2 0 481.22 508.95 42.39 o 7 2 0 1.21 1.83 4.97 o 8 2 0 54.14 124.44 23.23 o -7 3 0 754.20 692.35 125.14 o -6 3 0 9.45 11.89 4.07 o -5 3 0 564.10 490.38 29.02 o -4 3 0 13.85 30.07 4.04 o -3 3 0 1895.72 2417.74 145.39 o -2 3 0 68.62 90.98 6.31 o -1 3 0 3232.08 5441.08 403.45 o 0 3 0 9.58 14.51 2.16 o 1 3 0 1276.44 1302.01 57.98 o 2 3 0 135.59 125.62 6.16 o 3 3 0 988.48 1351.41 48.18 o 4 3 0 63.26 83.56 5.55 o 5 3 0 677.84 741.63 25.68 o 6 3 0 46.06 42.60 4.69 o 7 3 0 569.24 637.19 68.92 o 8 3 0 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199.77 245.88 38.12 o -6 -2 1 728.20 832.37 93.48 o -5 -2 1 20.38 20.27 1.67 o -4 -2 1 2070.17 2256.47 102.94 o -3 -2 1 694.38 737.27 34.23 o -2 -2 1 1967.69 2032.24 65.89 o -1 -2 1 1778.65 1854.47 151.32 o 0 -2 1 5042.64 5625.42 390.85 o 1 -2 1 470.65 538.47 13.22 o 2 -2 1 4606.58 4974.78 345.53 o 3 -2 1 15.66 54.16 27.55 o 4 -2 1 804.04 984.06 39.56 o 5 -2 1 157.61 301.98 15.21 o 6 -2 1 260.20 257.28 15.38 o 7 -2 1 31.35 21.90 18.95 o -8 -1 1 174.04 171.26 75.11 o -7 -1 1 344.73 401.75 56.80 o -6 -1 1 177.08 206.64 21.94 o -5 -1 1 1130.17 1395.27 122.71 o -4 -1 1 7.93 11.61 3.42 o -3 -1 1 3465.71 4645.51 248.88 o -2 -1 1 562.25 637.73 17.21 o -1 -1 1 6035.14 6590.90 336.48 o 0 -1 1 322.86 254.05 8.10 o 1 -1 1 5371.39 5853.60 330.11 o 2 -1 1 79.15 80.25 3.42 o 3 -1 1 1301.20 1747.23 60.32 o 4 -1 1 1.10 1.34 1.40 o 5 -1 1 974.81 985.91 43.40 o 6 -1 1 30.71 23.68 2.95 o 7 -1 1 533.28 722.52 133.44 o 8 -1 1 7.01 15.09 12.31 o -8 0 1 256.21 288.77 57.45 o -7 0 1 19.70 42.33 27.95 o -6 0 1 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