#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220176.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_2220176_Fobs loop_ _publ_author_name 'Zhao, Fuqi' 'Li, Ping' 'Zhu, Xiaohui' 'Dong, Lihua' _publ_section_title ; Bis(ethylenedithio)tetrathiafulvalenium--tetrachloridocobaltate(II) (3/2) ; _journal_coeditor_code HB2784 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1516 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.280 _cell_angle_beta 89.967 _cell_angle_gamma 78.456 _cell_length_a 6.7904 _cell_length_b 9.6402 _cell_length_c 20.4993 _exptl_crystal_F_000 778.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hb2784Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0522 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 281.29 _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 5336.44 4838.31 148.88 o 2 0 0 124.61 98.77 98.36 o 3 0 0 4929.03 4894.37 236.57 o 4 0 0 39.58 -21.42 151.30 o 5 0 0 2085.72 2164.71 271.41 o 6 0 0 494.81 405.33 235.76 o 7 0 0 52.67 35.40 183.39 o 8 0 0 156.00 98.85 242.88 o -8 1 0 301.41 754.65 303.25 o -7 1 0 782.59 737.76 296.30 o -6 1 0 179.73 439.04 196.81 o -5 1 0 91.77 139.50 227.28 o -4 1 0 2379.02 2691.68 251.93 o -3 1 0 13418.97 13406.99 402.18 o -2 1 0 286.24 114.53 107.58 o -1 1 0 135.46 147.89 60.13 o 0 1 0 1257.41 1427.96 47.24 o 1 1 0 442.50 571.32 48.89 o 2 1 0 4466.07 4414.93 161.97 o 3 1 0 178.58 418.02 119.13 o 4 1 0 30.75 -99.98 105.23 o 5 1 0 142.18 479.29 168.84 o 6 1 0 494.90 419.64 237.78 o 7 1 0 72.03 20.93 196.64 o 8 1 0 178.65 211.76 219.11 o -7 2 0 291.13 291.69 273.91 o -6 2 0 687.44 1267.16 256.13 o -5 2 0 91.18 70.32 221.70 o -4 2 0 131.33 -135.06 195.76 o -3 2 0 31.48 114.37 117.28 o -2 2 0 2346.03 1896.37 189.37 o -1 2 0 8550.44 9314.65 188.65 o 0 2 0 902.29 1161.65 169.45 o 1 2 0 481.86 663.25 91.04 o 2 2 0 31797.48 35364.66 422.55 o 3 2 0 7166.63 7881.54 223.56 o 4 2 0 288.62 299.13 142.41 o 5 2 0 387.22 757.72 177.81 o 6 2 0 24.25 169.08 164.88 o 7 2 0 2005.24 2461.65 303.49 o 8 2 0 12.18 11.48 209.66 o -7 3 0 51.84 165.53 172.40 o -6 3 0 5.27 156.88 247.97 o -5 3 0 148.58 -68.78 181.77 o -4 3 0 387.95 484.62 196.48 o -3 3 0 581.61 679.16 194.30 o -2 3 0 696.06 910.40 163.02 o -1 3 0 9670.54 10149.80 230.09 o 0 3 0 2563.69 3470.26 140.76 o 1 3 0 10084.82 13378.80 573.69 o 2 3 0 4132.07 5549.61 258.88 o 3 3 0 7815.28 8439.63 268.42 o 4 3 0 6756.89 6795.76 260.98 o 5 3 0 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o 8 5 0 17.85 175.31 150.09 o -6 6 0 0.07 -101.27 132.39 o -5 6 0 22.93 28.85 148.88 o -4 6 0 257.25 86.72 273.43 o -3 6 0 1073.83 870.88 240.45 o -2 6 0 227.30 283.61 214.75 o -1 6 0 385.64 386.24 147.92 o 0 6 0 2657.48 3078.98 198.74 o 1 6 0 1458.50 1620.96 210.38 o 2 6 0 1295.05 1332.54 230.91 o 3 6 0 1624.03 2043.96 270.60 o 4 6 0 183.21 -88.58 269.31 o 5 6 0 1249.54 1302.72 295.01 o 6 6 0 262.01 126.73 198.34 o 7 6 0 226.33 389.17 216.53 o -5 7 0 145.07 100.79 215.72 o -4 7 0 9.27 212.97 198.34 o -3 7 0 95.74 248.37 195.84 o -2 7 0 2519.12 3126.11 370.17 o -1 7 0 2844.52 3167.28 406.50 o 0 7 0 472.13 585.24 163.83 o 1 7 0 75.49 254.79 224.77 o 2 7 0 1539.58 1945.92 269.14 o 3 7 0 13957.28 15619.46 589.77 o 4 7 0 575.63 554.53 266.72 o 5 7 0 795.41 820.44 285.39 o 6 7 0 1049.64 955.18 295.82 o 7 7 0 726.97 1204.92 235.76 o -4 8 0 273.73 131.42 225.42 o -3 8 0 1.89 12.37 179.35 o -2 8 0 34.78 24.17 164.96 o -1 8 0 151.47 -8.20 177.02 o 0 8 0 9.74 211.06 339.70 o 1 8 0 1472.84 1616.96 216.59 o 2 8 0 655.34 896.34 271.81 o 3 8 0 697.13 868.94 226.71 o 4 8 0 381.49 369.69 277.47 o 5 8 0 206.43 33.46 207.80 o 6 8 0 18.22 -173.61 173.61 o 7 8 0 41.00 -147.50 170.86 o -4 9 0 87.64 389.49 206.18 o -3 9 0 22.29 405.66 175.06 o -2 9 0 1468.46 1877.14 300.66 o -1 9 0 617.00 707.96 188.24 o 0 9 0 820.37 599.54 202.58 o 1 9 0 2014.90 2232.94 241.42 o 2 9 0 350.26 278.44 260.74 o 3 9 0 160.59 163.67 196.89 o 4 9 0 256.96 346.98 223.80 o 5 9 0 496.03 115.66 241.91 o 6 9 0 1425.01 1027.92 348.76 o -3 10 0 1.42 36.77 193.98 o -2 10 0 5.20 156.23 170.13 o -1 10 0 35.99 56.13 137.49 o 0 10 0 76.65 -93.27 151.56 o 1 10 0 350.09 362.94 215.88 o 2 10 0 114.88 119.62 211.27 o 3 10 0 443.97 666.88 279.41 o 4 10 0 3.07 25.46 155.26 o 5 10 0 0.06 -185.98 185.98 o -1 11 0 61.88 97.37 141.20 o 0 11 0 212.31 236.64 170.50 o 1 11 0 318.43 53.47 168.95 o 2 11 0 265.29 341.48 237.06 o 3 11 0 452.47 366.13 229.62 o 4 11 0 53.76 24.25 191.47 o -4 -11 1 0.30 -56.74 170.38 o -3 -11 1 4.16 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-8 1 2.03 314.32 197.53 o 3 -8 1 13.20 -115.66 165.12 o 4 -8 1 0.83 1.70 204.81 o -7 -7 1 381.59 668.33 266.56 o -6 -7 1 262.25 240.61 257.83 o -5 -7 1 1042.00 959.06 286.12 o -4 -7 1 284.93 80.90 256.78 o -3 -7 1 1307.90 2005.89 301.63 o -2 -7 1 595.86 780.03 259.12 o -1 -7 1 3530.20 3940.11 225.80 o 0 -7 1 366.29 511.15 163.29 o 1 -7 1 27.53 -139.64 167.38 o 2 -7 1 5837.88 5572.97 422.47 o 3 -7 1 428.14 433.22 239.00 o 4 -7 1 0.15 -139.42 139.42 o 5 -7 1 51.67 -190.58 190.58 o -7 -6 1 138.70 64.98 140.07 o -6 -6 1 142.86 215.23 192.36 o -5 -6 1 2955.56 3400.34 318.45 o -4 -6 1 4725.14 5562.38 378.09 o -3 -6 1 280.49 346.17 225.50 o -2 -6 1 4010.04 4505.29 318.77 o -1 -6 1 3635.57 4352.55 387.79 o 0 -6 1 230.22 223.53 289.47 o 1 -6 1 1152.91 1524.63 171.91 o 2 -6 1 636.89 823.27 255.73 o 3 -6 1 2040.52 1908.58 300.34 o 4 -6 1 2870.90 2571.09 354.25 o 5 -6 1 420.74 913.80 287.41 o 6 -6 1 5.78 -147.58 162.21 o -8 -5 1 313.82 341.97 196.73 o -7 -5 1 41.41 114.12 147.26 o -6 -5 1 226.78 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