#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224004.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_2224004_Fobs loop_ _publ_author_name 'Wu, Dayu' _publ_section_title ; Bis[N-(2-pyridylcarbonyl)pyridine-2-carboximidato]iron(III) perchlorate methanol solvate ; _journal_coeditor_code SI2207 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1340 _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 109.507 _cell_angle_beta 103.394 _cell_angle_gamma 100.091 _cell_length_a 8.7989 _cell_length_b 11.6034 _cell_length_c 14.3559 _exptl_crystal_F_000 654.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file si2207Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _80601a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.33 _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 40.88 19.55 3.31 o 3 0 0 289.08 217.39 5.92 o 4 0 0 868.06 849.12 9.32 o 5 0 0 190.67 214.60 14.20 o 6 0 0 1892.25 1946.91 71.68 o 7 0 0 36.28 36.13 4.22 o 8 0 0 571.22 611.71 44.41 o 9 0 0 5.16 5.48 2.42 o -9 1 0 149.86 148.00 10.56 o -8 1 0 1.50 4.92 3.24 o -7 1 0 277.26 279.28 15.51 o -6 1 0 252.03 224.33 20.24 o -5 1 0 2737.47 2931.28 40.55 o -4 1 0 3737.78 3620.15 72.31 o -3 1 0 569.04 539.81 5.41 o -2 1 0 1040.05 1139.65 19.43 o 2 1 0 14964.16 13558.67 182.35 o 3 1 0 623.14 497.97 8.45 o 4 1 0 4679.38 4447.76 96.35 o 5 1 0 4.15 3.49 0.94 o 6 1 0 399.52 421.57 17.71 o 7 1 0 84.15 84.86 4.55 o 8 1 0 548.39 581.68 17.29 o 9 1 0 308.89 273.47 17.86 o -10 2 0 65.33 60.37 6.15 o -9 2 0 52.72 55.14 3.97 o -8 2 0 660.23 602.14 21.93 o -7 2 0 1461.99 1442.99 27.80 o -6 2 0 687.25 583.14 29.18 o -5 2 0 694.46 815.05 26.35 o -4 2 0 811.98 785.22 26.38 o -3 2 0 1922.79 1847.90 12.56 o -2 2 0 311.08 298.92 10.95 o -1 2 0 5.40 38.96 2.14 o 1 2 0 1154.89 1071.45 20.32 o 2 2 0 2124.84 2038.45 8.08 o 3 2 0 51.52 49.87 4.85 o 4 2 0 1310.12 1265.40 28.30 o 5 2 0 199.04 183.42 5.31 o 6 2 0 1213.71 1287.66 81.87 o 7 2 0 420.54 380.41 14.35 o 8 2 0 24.74 28.52 3.42 o 9 2 0 0.73 1.59 3.43 o -10 3 0 755.21 843.90 55.31 o -9 3 0 43.86 39.92 5.77 o -8 3 0 116.48 137.87 8.27 o -7 3 0 861.67 840.12 46.61 o -6 3 0 1688.54 1671.41 107.47 o -5 3 0 733.42 794.76 108.25 o -4 3 0 579.27 511.09 14.67 o -3 3 0 235.63 248.15 7.51 o -2 3 0 788.18 828.21 4.33 o -1 3 0 15.11 5.80 1.11 o 0 3 0 1091.28 875.60 38.92 o 1 3 0 3.44 3.02 0.82 o 2 3 0 10.43 4.20 0.86 o 3 3 0 43.29 32.54 1.92 o 4 3 0 677.48 763.48 10.54 o 5 3 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312.35 7.92 o 3 5 0 1991.90 2032.03 61.72 o 4 5 0 845.83 881.80 36.93 o 5 5 0 274.57 276.42 11.56 o 6 5 0 1520.97 1550.51 38.19 o 7 5 0 8.81 6.64 3.76 o -9 6 0 24.52 28.63 12.09 o -8 6 0 183.02 169.24 10.46 o -7 6 0 672.81 659.29 18.31 o -6 6 0 288.47 293.71 14.76 o -5 6 0 330.69 310.48 24.97 o -4 6 0 38.63 22.22 1.58 o -3 6 0 123.17 73.03 3.31 o -2 6 0 11.73 59.66 3.35 o -1 6 0 61.23 71.40 4.48 o 0 6 0 110.72 166.12 18.09 o 1 6 0 5539.42 5855.70 253.23 o 2 6 0 308.24 289.43 8.11 o 3 6 0 1403.81 1348.01 114.06 o 4 6 0 1404.28 1439.09 27.96 o 5 6 0 268.00 272.24 12.72 o 6 6 0 28.32 31.59 5.35 o 7 6 0 796.99 944.90 50.89 o -9 7 0 187.95 198.27 22.47 o -8 7 0 201.18 206.21 8.34 o -7 7 0 449.65 474.42 17.48 o -6 7 0 3422.20 3801.18 105.47 o -5 7 0 1033.98 974.64 63.95 o -4 7 0 768.89 744.71 48.81 o -3 7 0 387.20 385.45 20.29 o -2 7 0 1154.24 1255.78 29.46 o -1 7 0 1625.19 1724.33 42.95 o 0 7 0 1322.59 1281.07 64.52 o 1 7 0 82.95 99.37 4.79 o 2 7 0 18.88 26.08 4.37 o 3 7 0 1480.88 1466.88 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