#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226171.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_2226171_Fobs loop_ _publ_author_name 'Yu, Gui-Miao' 'Li, Yun-Hui' 'Zou, Li-Fei' 'Zhu, Jian-Wei' 'Liu, Xiao-Qiu' _publ_section_title ; Bis[\m-2-(2-benzoylhydrazinylidenemethyl)-6-methoxyphenolato][2-(2-benzoylhydrazinylidenemethyl)-6-methoxyphenolato]dimanganese(II) perchlorate methanol solvate ; _journal_coeditor_code HY2307 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m693 _journal_page_last m694 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.268 _cell_angle_beta 94.030 _cell_angle_gamma 115.826 _cell_length_a 12.7184 _cell_length_b 13.8723 _cell_length_c 15.0885 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hy2307Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yu091109 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.13 _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 22613.62 22604.69 349.89 o 2 0 0 1002.37 1147.25 18.81 o 3 0 0 1891.66 2015.00 31.24 o 4 0 0 12111.28 12130.80 138.87 o 5 0 0 23.50 38.74 6.37 o 6 0 0 361.37 268.36 14.22 o 7 0 0 2309.14 2247.71 128.60 o 8 0 0 1.00 5.21 7.90 o 9 0 0 332.58 300.31 35.92 o 10 0 0 104.39 155.19 30.89 o 11 0 0 380.77 387.25 45.26 o 12 0 0 14.02 7.18 20.12 o 13 0 0 141.45 215.54 41.67 o -13 1 0 49.79 20.12 23.71 o -12 1 0 211.83 224.88 40.23 o -11 1 0 57.92 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36.11 o 6 3 0 998.38 969.91 32.02 o 7 3 0 515.98 576.28 55.32 o 8 3 0 0.16 1.08 9.65 o 9 3 0 526.19 468.43 44.54 o 10 3 0 13.31 2.16 17.24 o 11 3 0 193.94 244.27 41.67 o -14 4 0 28.53 38.80 26.58 o -13 4 0 78.72 127.88 33.77 o -12 4 0 102.44 53.88 24.43 o -11 4 0 2.16 13.65 15.81 o -10 4 0 8.82 0.00 12.93 o -9 4 0 580.80 542.43 40.23 o -8 4 0 119.40 109.20 20.12 o -7 4 0 19.98 20.12 11.50 o -6 4 0 67.66 68.25 13.65 o -5 4 0 1622.98 1596.39 34.21 o -4 4 0 2828.08 2640.03 33.23 o -3 4 0 6481.26 7288.07 72.30 o -2 4 0 1503.35 1670.96 30.79 o -1 4 0 2053.99 1974.00 35.28 o 0 4 0 2818.99 2474.35 58.91 o 1 4 0 2613.19 2407.54 60.35 o 2 4 0 2640.71 2399.20 43.94 o 3 4 0 875.35 952.94 62.51 o 4 4 0 308.55 287.36 17.76 o 5 4 0 1052.99 1021.32 32.92 o 6 4 0 1295.12 1308.27 39.98 o 7 4 0 219.15 229.67 20.37 o 8 4 0 358.90 302.46 66.10 o 9 4 0 88.05 61.79 25.15 o 10 4 0 13.79 0.00 20.84 o 11 4 0 120.07 117.11 34.49 o -14 5 0 71.16 65.38 29.46 o -13 5 0 79.77 33.77 23.71 o -12 5 0 5.87 0.00 16.52 o 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554.75 573.93 34.15 o 8 7 0 2.00 3.94 15.81 o 9 7 0 16.45 0.00 22.27 o -15 8 0 21.09 10.28 17.76 o -14 8 0 471.05 444.08 35.30 o -13 8 0 2863.09 2871.85 77.68 o -12 8 0 102.55 89.18 38.80 o -11 8 0 882.47 799.42 37.72 o -10 8 0 73.78 105.74 17.01 o -9 8 0 23.23 30.18 10.84 o -8 8 0 1930.58 1895.84 49.21 o -7 8 0 645.14 803.85 21.37 o -6 8 0 246.48 246.71 29.36 o -5 8 0 1666.70 1781.06 55.71 o -4 8 0 1906.03 1863.19 32.39 o -3 8 0 3883.53 3580.95 65.83 o -2 8 0 389.69 289.91 19.05 o -1 8 0 126.35 130.04 20.84 o 0 8 0 108.98 146.56 22.27 o 1 8 0 1850.55 1913.85 45.72 o 2 8 0 1073.68 1125.98 36.92 o 3 8 0 1342.64 1396.12 43.84 o 4 8 0 17.20 3.95 10.16 o 5 8 0 405.94 398.18 28.45 o 6 8 0 101.01 122.28 20.30 o 7 8 0 53.03 20.32 18.32 o 8 8 0 1.34 22.55 16.46 o -14 9 0 392.64 326.97 31.68 o -13 9 0 220.65 177.74 25.05 o -12 9 0 67.82 47.77 16.50 o -11 9 0 713.43 710.35 38.80 o -10 9 0 2944.20 3035.93 94.48 o -9 9 0 1.10 0.00 8.98 o -8 9 0 1574.09 1586.32 44.67 o -7 9 0 1335.53 1374.29 30.96 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1 33.99 5.75 19.40 o 4 -14 1 14.80 7.38 27.30 o 5 -14 1 75.70 93.72 20.48 o 6 -14 1 28.37 22.63 14.73 o 7 -14 1 351.15 366.04 27.96 o 8 -14 1 628.66 701.21 54.60 o 9 -14 1 1806.81 1940.54 91.24 o 10 -14 1 83.52 79.03 25.15 o 11 -14 1 23.88 51.73 26.58 o 12 -14 1 201.83 219.85 40.95 o -2 -13 1 0.13 32.33 25.86 o -1 -13 1 329.81 331.21 45.98 o 0 -13 1 41.15 28.02 23.71 o 1 -13 1 19.53 17.24 20.12 o 2 -13 1 12.52 0.00 17.24 o 3 -13 1 321.52 309.65 38.80 o 4 -13 1 40.85 81.99 19.76 o 5 -13 1 20.50 22.07 12.67 o 6 -13 1 16.28 0.00 10.33 o 7 -13 1 1040.59 958.25 51.73 o 8 -13 1 715.79 704.08 52.45 o 9 -13 1 415.86 354.20 42.39 o 10 -13 1 0.81 14.37 19.40 o 11 -13 1 77.22 85.50 28.02 o 12 -13 1 0.82 0.00 20.84 o 13 -13 1 14.13 0.00 19.40 o -4 -12 1 0.14 11.50 24.43 o -3 -12 1 6.39 0.00 19.40 o -2 -12 1 547.78 588.41 53.17 o -1 -12 1 490.23 445.44 47.42 o 0 -12 1 459.56 475.62 45.98 o 1 -12 1 52.27 22.27 17.24 o 2 -12 1 0.90 0.00 13.65 o 3 -12 1 22.67 33.45 12.43 o 4 -12 1 949.32 938.04 44.54 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