#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207701.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_2207701_Fobs loop_ _publ_author_name 'Wang, Hong-Xing' 'Zhou, Hui-Chao' 'Wu, Hong-Fei' 'Li, Ying-Jie' 'Geng, Feng-Ying' _publ_section_title ; 1-Chloromercurio-2-{(2-chlorophenyl)[(3-chlorophenyl)imino]methyl}ferrocene ; _journal_coeditor_code XU6064 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2570 _journal_page_last m2571 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.700 _cell_angle_beta 102.656 _cell_angle_gamma 107.516 _cell_length_a 8.5489 _cell_length_b 9.1426 _cell_length_c 15.2133 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file xu6064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50829A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.73 _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 5.66 45.63 4.86 o 2 0 0 15323.18 15579.52 841.17 o 3 0 0 910.41 960.67 31.19 o 4 0 0 5543.36 6154.49 154.59 o 5 0 0 3778.65 4267.89 113.75 o 6 0 0 2217.49 2388.38 116.79 o 7 0 0 1093.22 1106.37 80.94 o 8 0 0 220.19 191.52 51.75 o 9 0 0 128.77 174.84 56.47 o -9 1 0 780.38 856.85 81.12 o -8 1 0 922.72 924.44 77.65 o -7 1 0 2430.39 2513.70 126.34 o -6 1 0 3442.42 3673.59 103.99 o -5 1 0 2031.13 2129.12 65.20 o -4 1 0 14133.66 14610.29 436.65 o -3 1 0 119.37 119.62 15.47 o -2 1 0 16615.59 15583.23 504.70 o -1 1 0 2743.73 2881.27 98.54 o 0 1 0 22786.17 19295.46 626.83 o 1 1 0 4828.84 4647.78 167.80 o 2 1 0 48280.85 46305.19 1578.79 o 3 1 0 535.18 564.74 31.83 o 4 1 0 1345.95 1383.63 42.07 o 5 1 0 13.14 160.53 32.52 o 6 1 0 2344.43 2514.12 128.47 o 7 1 0 34.58 3.52 34.75 o 8 1 0 934.14 1004.31 97.29 o 9 1 0 15.76 14.45 52.03 o -9 2 0 206.61 169.47 48.14 o -8 2 0 299.76 348.07 49.85 o -7 2 0 498.38 488.80 33.88 o -6 2 0 1249.61 1356.69 50.92 o -5 2 0 1231.68 1272.51 46.30 o -4 2 0 2278.80 2435.03 97.24 o -3 2 0 2244.18 2222.52 86.68 o -2 2 0 9311.59 9522.43 315.41 o -1 2 0 3870.63 3986.10 99.21 o 0 2 0 6575.16 6231.89 151.58 o 1 2 0 7417.96 7034.47 218.76 o 2 2 0 12581.49 12044.19 425.90 o 3 2 0 1599.47 1564.29 80.19 o 4 2 0 15422.22 15604.36 564.05 o 5 2 0 262.17 295.95 48.51 o 6 2 0 3389.58 3447.36 170.40 o 7 2 0 210.34 283.48 55.50 o 8 2 0 835.34 877.79 88.35 o -9 3 0 288.66 299.42 51.61 o -8 3 0 9.77 -26.94 17.96 o -7 3 0 1427.29 1477.24 86.22 o -6 3 0 417.11 417.88 40.95 o -5 3 0 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34.51 o -6 5 0 75.87 102.99 28.77 o -5 5 0 413.94 411.49 39.80 o -4 5 0 7.33 -5.51 15.61 o -3 5 0 3433.29 3619.52 139.22 o -2 5 0 1687.19 1797.91 58.96 o -1 5 0 6382.20 6680.67 135.93 o 0 5 0 751.97 756.63 25.68 o 1 5 0 7232.07 7106.35 400.77 o 2 5 0 2813.20 2612.27 77.20 o 3 5 0 1495.26 1334.23 49.45 o 4 5 0 1495.85 1352.41 52.91 o 5 5 0 173.02 187.52 27.58 o 6 5 0 1720.95 1573.96 95.18 o -9 6 0 172.93 225.94 46.56 o -8 6 0 81.23 89.65 35.40 o -7 6 0 571.13 609.08 56.47 o -6 6 0 94.13 77.09 29.93 o -5 6 0 1567.79 1608.76 84.23 o -4 6 0 306.66 289.97 35.77 o -3 6 0 2699.62 2903.23 119.16 o -2 6 0 1566.38 1444.63 53.26 o -1 6 0 4769.71 5426.09 144.29 o 0 6 0 2992.95 3083.22 88.53 o 1 6 0 1739.97 1654.99 56.96 o 2 6 0 1338.77 1227.58 49.22 o 3 6 0 581.38 498.53 33.73 o 4 6 0 629.15 555.22 64.93 o 5 6 0 36.80 56.40 24.25 o 6 6 0 132.87 114.66 29.59 o -9 7 0 241.35 300.86 54.67 o -8 7 0 15.20 26.41 36.04 o -7 7 0 404.10 394.77 49.48 o -6 7 0 108.67 147.79 36.28 o -5 7 0 668.93 725.32 55.59 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1 75.92 90.39 24.31 o -3 -7 1 1061.63 1037.15 49.09 o -2 -7 1 12.76 7.85 16.72 o -1 -7 1 926.58 860.29 52.75 o 0 -7 1 0.49 -4.96 12.13 o 1 -7 1 544.47 652.93 30.36 o 2 -7 1 105.45 75.79 18.22 o 3 -7 1 649.38 838.73 56.52 o 4 -7 1 124.33 90.80 28.35 o 5 -7 1 862.64 919.25 63.98 o 6 -7 1 75.98 105.49 34.19 o 7 -7 1 160.84 93.12 37.39 o 8 -7 1 16.87 -34.70 31.55 o 9 -7 1 60.68 33.63 40.07 o -6 -6 1 127.49 121.91 28.43 o -5 -6 1 351.75 330.43 48.04 o -4 -6 1 804.80 749.99 42.02 o -3 -6 1 1815.01 1623.07 59.26 o -2 -6 1 477.03 402.71 28.29 o -1 -6 1 6565.33 6758.30 379.66 o 0 -6 1 130.44 128.21 14.81 o 1 -6 1 5914.68 6329.61 133.07 o 2 -6 1 180.92 182.50 20.80 o 3 -6 1 2883.60 3088.64 125.87 o 4 -6 1 54.89 55.78 26.04 o 5 -6 1 916.28 883.07 61.06 o 6 -6 1 164.52 214.13 39.10 o 7 -6 1 168.78 175.08 42.02 o 8 -6 1 48.86 37.53 34.93 o 9 -6 1 5.95 -35.32 26.22 o -7 -5 1 643.98 619.71 46.10 o -6 -5 1 1029.44 973.32 51.94 o -5 -5 1 2731.28 2525.29 83.58 o -4 -5 1 557.92 502.62 33.63 o -3 -5 1 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