#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221908.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_2221908_Fobs loop_ _publ_author_name 'Hu, Zhen' 'Zhu, Zhi-Bo' _publ_section_title ; Poly[diaqua(\m-oxalato)(\m-2-oxidopyridinium-3-carboxylato)lanthanum(III)] ; _journal_coeditor_code BI2356 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m682 _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 109.281 _cell_angle_beta 104.702 _cell_angle_gamma 104.940 _cell_length_a 8.0856 _cell_length_b 8.5493 _cell_length_c 9.3880 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8348 _[local]_cod_data_source_file bi2356Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bi2356 in space group P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.71 _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 5112.27 5315.48 156.27 o 2 0 0 172.87 186.66 9.48 o 3 0 0 10679.92 10463.38 278.14 o 4 0 0 2020.81 2105.02 52.48 o 5 0 0 239.49 267.87 11.03 o 6 0 0 1157.23 1084.76 47.38 o 7 0 0 2717.35 2416.96 91.33 o 8 0 0 40.56 46.94 11.80 o -9 1 0 756.47 806.51 46.01 o -8 1 0 2799.67 2690.30 101.02 o -7 1 0 1217.14 1210.51 52.63 o -6 1 0 672.73 683.61 21.08 o -5 1 0 4578.10 4663.46 99.57 o -4 1 0 9085.68 9071.61 185.27 o -3 1 0 286.16 322.53 10.01 o -2 1 0 3970.97 3979.30 81.69 o -1 1 0 15618.57 13107.03 269.19 o 0 1 0 2577.12 2717.76 80.94 o 1 1 0 278.64 291.17 13.28 o 2 1 0 7492.22 7649.32 155.28 o 3 1 0 5162.01 5506.25 113.68 o 4 1 0 498.35 520.10 15.07 o 5 1 0 2802.17 2714.68 94.92 o 6 1 0 4207.00 4234.33 143.25 o 7 1 0 682.98 686.46 39.37 o 8 1 0 134.33 126.40 18.55 o -9 2 0 1812.58 1855.21 77.54 o -8 2 0 576.63 602.39 34.05 o -7 2 0 942.33 941.51 40.33 o -6 2 0 2275.23 2238.93 52.88 o -5 2 0 2195.62 2163.67 49.84 o -4 2 0 193.84 237.93 9.09 o -3 2 0 5580.36 5764.82 144.43 o -2 2 0 2055.52 2096.77 44.37 o -1 2 0 7171.59 7646.38 212.91 o 0 2 0 892.75 962.88 19.95 o 1 2 0 5076.09 5327.91 159.93 o 2 2 0 16838.89 15932.08 467.18 o 3 2 0 393.01 480.79 20.11 o 4 2 0 3048.13 2973.47 101.31 o 5 2 0 4038.30 3834.73 130.24 o 6 2 0 592.05 512.57 32.13 o 7 2 0 948.26 897.17 49.12 o -8 3 0 95.16 79.97 10.02 o -7 3 0 2946.20 2940.70 68.50 o -6 3 0 2045.13 2029.63 48.49 o -5 3 0 24.67 37.45 6.23 o -4 3 0 3550.48 3743.05 79.57 o -3 3 0 5542.40 6007.35 104.25 o -2 3 0 1647.21 1916.06 44.62 o -1 3 0 8249.28 7951.62 310.52 o 0 3 0 8113.91 7627.91 154.79 o 1 3 0 2568.19 2650.83 56.30 o 2 3 0 781.70 838.86 34.48 o 3 3 0 4645.21 4712.04 150.51 o 4 3 0 4545.39 4646.63 152.53 o 5 3 0 108.95 123.00 14.38 o 6 3 0 1419.79 1414.63 64.97 o 7 3 0 1305.58 1346.90 66.56 o -9 4 0 102.49 98.14 12.31 o -8 4 0 2810.61 2810.13 93.39 o -7 4 0 1761.69 1659.75 59.26 o -6 4 0 72.24 69.18 8.53 o -5 4 0 3514.11 3512.42 107.50 o -4 4 0 2037.72 2151.91 51.30 o -3 4 0 10.69 14.87 3.06 o -2 4 0 5255.72 5263.51 114.23 o -1 4 0 8228.29 7907.83 135.88 o 0 4 0 937.48 873.39 22.64 o 1 4 0 929.67 916.34 35.99 o 2 4 0 3576.00 3574.68 116.60 o 3 4 0 1612.39 1739.46 66.46 o 4 4 0 0.05 22.27 7.53 o 5 4 0 1134.10 1067.40 52.57 o 6 4 0 1467.75 1412.23 67.24 o -9 5 0 512.59 467.14 27.85 o -8 5 0 307.62 289.84 19.83 o -7 5 0 193.59 187.64 14.81 o -6 5 0 1525.18 1481.44 53.90 o -5 5 0 2164.53 2105.22 53.37 o -4 5 0 38.58 74.47 19.58 o -3 5 0 2877.26 2998.38 69.93 o -2 5 0 2787.09 2748.57 64.51 o -1 5 0 2902.41 2938.07 57.25 o 0 5 0 46.28 47.78 3.52 o 1 5 0 2333.22 2305.65 59.18 o 2 5 0 1892.59 1875.24 69.30 o 3 5 0 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2975.27 2941.34 108.14 o -4 -4 1 592.18 564.40 31.60 o -3 -4 1 156.33 178.07 14.89 o -2 -4 1 4044.78 4071.80 129.93 o -1 -4 1 5106.29 5585.81 115.68 o 0 -4 1 327.09 330.91 12.49 o 1 -4 1 641.45 582.43 15.63 o 2 -4 1 3674.89 3767.00 83.43 o 3 -4 1 159.71 152.32 5.32 o 4 -4 1 590.12 625.91 15.20 o 5 -4 1 2801.96 2772.63 87.66 o 6 -4 1 957.18 994.42 39.41 o 7 -4 1 216.39 218.99 15.91 o 8 -4 1 899.81 854.14 38.13 o 9 -4 1 1790.56 1861.84 69.55 o -7 -3 1 508.00 498.12 35.42 o -6 -3 1 2812.14 2854.55 107.18 o -5 -3 1 1407.05 1371.30 58.85 o -4 -3 1 477.02 511.27 28.40 o -3 -3 1 4714.41 4902.01 155.27 o -2 -3 1 4907.71 4922.27 102.05 o -1 -3 1 15.21 18.48 2.68 o 0 -3 1 184.50 181.62 6.29 o 1 -3 1 9430.63 8317.79 234.66 o 2 -3 1 359.58 424.97 20.38 o 3 -3 1 4136.24 4529.01 90.38 o 4 -3 1 4426.23 4536.30 96.04 o 5 -3 1 322.05 316.70 12.10 o 6 -3 1 292.18 305.47 12.80 o 7 -3 1 1635.40 1632.94 50.59 o 8 -3 1 1778.89 1796.27 47.85 o -8 -2 1 1057.27 1092.88 58.36 o -7 -2 1 1665.82 1708.82 73.99 o 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