#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215358.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_2215358_Fobs loop_ _publ_author_name 'Zhou, Guo-Wei' 'Wu, A-Qing' 'Wang, Ming-Sheng' 'Guo, Guo-Cong' 'Huang, Jin-Shun' _publ_section_title ; Diaquachlorido(4-hydroxypyridine-2,6-carboxylato-\k^3^N,O,O')iron(III) 18-crown-6 dihydrate ; _journal_coeditor_code BI2229 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2463 _journal_page_last m2464 _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 77.971 _cell_angle_beta 89.779 _cell_angle_gamma 81.075 _cell_length_a 7.7355 _cell_length_b 10.4503 _cell_length_c 17.1847 _exptl_crystal_F_000 638.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file bi2229Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h in P-1 Fe(C7H2ON5)(C12O6H24)Cl.4H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.97 _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 2 0 0 27002.38 26319.54 98.81 o 3 0 0 1474.48 1600.47 45.34 o 4 0 0 2659.13 2848.81 68.58 o 5 0 0 96.43 52.33 29.10 o 6 0 0 3.57 0.90 30.23 o 7 0 0 377.20 435.59 48.27 o 8 0 0 6.93 4.51 36.99 o 9 0 0 79.25 44.44 44.89 o -8 1 0 164.78 215.20 42.86 o -7 1 0 109.20 87.52 36.09 o -6 1 0 218.92 214.07 38.80 o -5 1 0 289.39 355.06 37.22 o -4 1 0 2540.76 2815.65 70.38 o -3 1 0 286.35 253.77 25.26 o -2 1 0 8.89 -1.84 11.17 o -1 1 0 9159.42 8339.13 64.29 o 2 1 0 10893.46 10973.00 346.15 o 3 1 0 8075.29 7892.72 94.97 o 4 1 0 6519.73 6144.04 98.13 o 5 1 0 573.78 598.68 41.06 o 6 1 0 1234.00 1159.69 58.88 o 7 1 0 18.88 9.93 34.06 o 8 1 0 143.31 112.34 39.93 o 9 1 0 0.96 0.45 38.35 o -8 2 0 18.06 102.19 34.29 o -7 2 0 90.29 130.38 37.90 o -6 2 0 434.53 473.94 46.02 o -5 2 0 271.95 293.25 35.87 o -4 2 0 4.11 -3.61 25.04 o -3 2 0 4.28 -19.40 19.40 o -2 2 0 4.74 -2.33 10.46 o -1 2 0 2962.62 3083.95 70.61 o 1 2 0 144.81 101.96 15.34 o 2 2 0 55.49 79.74 12.17 o 3 2 0 0.15 -4.06 17.37 o 4 2 0 4828.43 4772.76 87.98 o 5 2 0 1507.17 1539.79 59.78 o 6 2 0 217.16 240.01 36.99 o 7 2 0 204.81 172.12 38.12 o 8 2 0 70.37 83.46 39.93 o 9 2 0 10.32 14.89 39.02 o -8 3 0 141.19 158.13 46.24 o -7 3 0 31.87 11.96 33.61 o -6 3 0 314.34 285.13 42.41 o -5 3 0 0.35 19.17 26.17 o -4 3 0 1555.82 1571.60 60.45 o -3 3 0 16.15 27.07 19.40 o -2 3 0 1117.82 1107.58 39.48 o -1 3 0 890.33 897.73 56.39 o 0 3 0 3953.79 3947.24 120.57 o 1 3 0 270.27 232.22 14.63 o 2 3 0 2331.80 2337.71 53.69 o 3 3 0 1451.94 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14.27 55.94 23.46 o 5 5 0 19.29 -5.41 32.03 o 6 5 0 4.32 -25.04 31.58 o 7 5 0 130.42 179.78 38.12 o 8 5 0 3.46 17.37 37.90 o -7 6 0 2.14 99.71 37.90 o -6 6 0 9.04 -16.69 33.16 o -5 6 0 210.10 197.61 40.15 o -4 6 0 0.35 12.41 26.39 o -3 6 0 422.46 461.76 41.28 o -2 6 0 50.30 48.27 24.59 o -1 6 0 164.38 173.02 28.20 o 0 6 0 1863.57 2093.84 71.06 o 1 6 0 2.07 20.30 17.82 o 2 6 0 210.84 194.90 26.62 o 3 6 0 72.93 123.39 25.04 o 4 6 0 642.45 618.76 43.99 o 5 6 0 77.47 43.09 31.13 o 6 6 0 11.60 68.12 29.55 o 7 6 0 4.84 15.79 34.06 o 8 6 0 0.50 -31.81 36.09 o -6 7 0 6.65 -9.25 38.35 o -5 7 0 5.94 30.00 33.61 o -4 7 0 0.85 -8.57 28.20 o -3 7 0 143.39 138.96 32.48 o -2 7 0 66.43 85.49 27.29 o -1 7 0 69.08 48.95 21.43 o 0 7 0 933.82 889.53 33.57 o 1 7 0 0.39 26.39 17.37 o 2 7 0 3.66 39.48 22.78 o 3 7 0 638.27 700.87 46.02 o 4 7 0 7.02 27.97 27.52 o 5 7 0 42.95 125.42 34.06 o 6 7 0 4.28 -18.50 30.68 o 7 7 0 121.39 147.30 38.80 o 8 7 0 9.32 38.12 37.22 o -5 8 0 114.86 145.95 41.28 o -4 8 0 125.53 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18.03 58.99 o 1 -9 1 167.79 184.97 35.87 o 2 -9 1 27.90 -0.45 32.03 o 3 -9 1 68.39 61.36 34.51 o 4 -9 1 7.23 27.29 33.16 o -7 -8 1 77.87 91.81 39.93 o -6 -8 1 25.70 18.27 30.23 o -5 -8 1 56.81 47.37 34.06 o -4 -8 1 22.32 48.05 29.33 o -3 -8 1 102.35 123.17 34.51 o -2 -8 1 63.78 93.84 26.62 o -1 -8 1 58.93 109.40 25.26 o 0 -8 1 20.19 18.47 16.98 o 1 -8 1 0.12 -27.75 27.75 o 2 -8 1 171.15 146.63 34.06 o 3 -8 1 216.79 173.47 34.96 o 4 -8 1 100.83 78.73 36.77 o 5 -8 1 0.06 -20.30 33.39 o -8 -7 1 29.98 94.97 40.38 o -7 -7 1 64.16 34.06 36.09 o -6 -7 1 321.67 346.71 47.82 o -5 -7 1 145.73 147.08 37.90 o -4 -7 1 664.96 626.43 46.92 o -3 -7 1 60.82 66.09 27.29 o -2 -7 1 650.90 608.61 42.86 o -1 -7 1 32.58 58.88 24.36 o 0 -7 1 7.00 -3.93 15.31 o 1 -7 1 950.79 1008.78 53.01 o 2 -7 1 46.75 24.81 29.10 o 3 -7 1 4.54 0.45 29.10 o 4 -7 1 0.54 -32.26 32.26 o 5 -7 1 31.56 42.86 33.39 o 6 -7 1 3.47 -18.72 38.35 o -8 -6 1 19.78 67.00 34.29 o -7 -6 1 428.34 478.90 52.79 o -6 -6 1 20.91 32.48 32.26 o -5 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