#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018147.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_2018147_Fobs loop_ _publ_author_name 'Shang, Hai' 'Zheng, Ai-Xia' 'Liu, Dong' 'Ren, Zhi-Gang' 'Lang, Jian-Ping' _publ_section_title ; Mercury(II) thiolate complexes of two flexible benzimidazole-based ligands ; _journal_coeditor_code GG3258 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m237 _journal_page_last m240 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.390 _cell_angle_beta 97.850 _cell_angle_gamma 94.050 _cell_length_a 9.8710 _cell_length_b 10.3640 _cell_length_c 18.0780 _exptl_crystal_F_000 965.80 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file gg3258IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' a R = 0.04 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.31 _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 1216.51 1269.26 67.20 o 3 0 0 594.22 531.94 34.73 o 4 0 0 11909.98 12458.95 150.85 o 5 0 0 9614.97 9232.14 187.25 o 6 0 0 1219.12 1189.58 65.53 o 7 0 0 427.81 398.72 42.02 o 8 0 0 97.97 93.25 27.05 o 9 0 0 2450.11 2667.38 144.54 o 10 0 0 613.97 632.36 143.28 o 11 0 0 4.80 51.56 44.36 o -11 1 0 389.46 439.17 114.30 o -10 1 0 22.71 26.58 27.78 o -9 1 0 1459.64 1472.87 179.19 o -8 1 0 4650.66 5082.43 156.44 o -7 1 0 2831.75 3065.19 129.60 o -6 1 0 2062.58 1926.67 77.43 o -5 1 0 2382.46 2215.17 74.02 o -4 1 0 28721.38 31077.92 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764.98 42.34 o -1 4 0 333.23 329.57 30.89 o 0 4 0 11471.44 11748.48 129.94 o 1 4 0 8243.63 7712.58 151.62 o 2 4 0 1107.33 1064.31 64.85 o 3 4 0 4066.21 3397.15 112.50 o 4 4 0 1615.83 1669.47 73.21 o 5 4 0 4114.55 4191.48 151.21 o 6 4 0 1128.65 1091.35 62.92 o 7 4 0 536.98 463.13 92.37 o 8 4 0 1611.59 1860.70 135.13 o 9 4 0 1619.07 1725.12 292.75 o 10 4 0 1291.33 1202.62 237.70 o -11 5 0 42.17 37.27 37.12 o -10 5 0 172.23 159.61 72.99 o -9 5 0 1292.28 1071.50 191.94 o -8 5 0 2560.64 2717.20 229.52 o -7 5 0 1775.96 1854.90 136.31 o -6 5 0 11.63 25.46 13.65 o -5 5 0 2231.24 2330.67 106.99 o -4 5 0 3326.22 3311.07 101.65 o -3 5 0 8935.26 9458.86 153.04 o -2 5 0 1855.25 1758.68 83.61 o -1 5 0 67.98 104.92 19.40 o 0 5 0 8158.98 8838.19 237.35 o 1 5 0 10339.61 10963.03 232.74 o 2 5 0 3043.05 2790.54 109.32 o 3 5 0 130.34 166.99 26.97 o 4 5 0 7459.02 7850.15 325.95 o 5 5 0 1532.51 1424.65 67.28 o 6 5 0 2875.58 2960.33 248.65 o 7 5 0 166.12 162.14 23.17 o 8 5 0 0.24 26.73 53.00 o 9 5 0 841.56 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115.12 o 2 7 0 1587.36 1374.57 78.50 o 3 7 0 2592.29 2648.14 298.70 o 4 7 0 1258.00 1340.88 115.24 o 5 7 0 1060.58 1147.32 139.88 o 6 7 0 370.44 357.01 47.93 o 7 7 0 788.74 763.61 113.53 o 8 7 0 540.56 505.29 110.66 o -9 8 0 377.36 440.57 74.34 o -8 8 0 166.53 207.17 82.88 o -7 8 0 0.83 27.48 41.81 o -6 8 0 1072.14 1028.42 155.12 o -5 8 0 2105.37 2130.86 313.13 o -4 8 0 392.66 442.17 84.46 o -3 8 0 460.87 467.88 62.94 o -2 8 0 623.51 474.53 65.81 o -1 8 0 3194.23 3708.31 136.89 o 0 8 0 2366.84 2143.38 129.83 o 1 8 0 5487.37 5605.49 204.80 o 2 8 0 99.37 122.62 30.68 o 3 8 0 1406.67 1318.18 119.92 o 4 8 0 3011.71 3086.25 227.33 o 5 8 0 796.40 966.34 126.74 o 6 8 0 638.58 732.63 97.76 o 7 8 0 1.67 -33.07 61.15 o 8 8 0 300.14 362.24 82.33 o -8 9 0 527.09 364.29 80.13 o -7 9 0 250.51 285.90 94.22 o -6 9 0 9.72 56.80 46.81 o -5 9 0 335.48 257.08 79.68 o -4 9 0 1764.64 1914.96 297.44 o -3 9 0 947.13 1029.97 214.92 o -2 9 0 13.62 42.01 44.66 o -1 9 0 4.66 61.05 74.89 o 0 9 0 1239.17 1335.05 237.95 o 1 9 0 3562.85 3755.66 170.23 o 2 9 0 1985.52 2197.52 155.28 o 3 9 0 37.60 48.01 24.55 o 4 9 0 312.28 268.63 54.27 o 5 9 0 771.02 739.76 160.99 o 6 9 0 977.49 814.73 122.07 o 7 9 0 71.16 48.66 57.85 o -7 10 0 636.90 742.26 112.05 o -6 10 0 164.29 272.02 52.95 o -5 10 0 0.36 -47.76 53.00 o -4 10 0 289.92 305.94 95.07 o -3 10 0 1184.81 1552.32 158.61 o -2 10 0 544.90 847.02 207.97 o -1 10 0 28.87 33.67 61.45 o 0 10 0 176.00 158.46 93.72 o 1 10 0 903.36 879.89 210.67 o 2 10 0 3337.36 3575.13 288.70 o 3 10 0 1555.65 1694.00 207.27 o 4 10 0 90.68 107.56 83.13 o 5 10 0 36.32 153.92 82.53 o -5 11 0 303.77 294.05 85.03 o -4 11 0 53.68 79.93 72.99 o -3 11 0 6.81 12.79 55.10 o -2 11 0 329.15 277.56 102.11 o -1 11 0 584.21 578.95 199.98 o 0 11 0 10.57 -1.75 63.40 o 1 11 0 4.02 52.65 101.56 o 2 11 0 672.85 695.65 103.66 o 3 11 0 1178.41 1303.03 111.50 o 4 11 0 234.95 298.99 90.82 o -3 12 0 5.63 110.70 78.43 o -2 12 0 141.85 121.35 59.60 o -1 12 0 206.43 266.92 135.93 o 0 12 0 269.78 265.87 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