#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/27/2222722.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_2222722_Fobs loop_ _publ_author_name 'Ahmadi, Roya' 'Kalateh, Khadijeh' 'Alizadeh, Robabeh' 'Khoshtarkib, Zeinab' 'Amani, Vahid' _publ_section_title ; Dichlorido(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-\k^2^N,N')mercury(II) acetonitrile hemisolvate ; _journal_coeditor_code HK2718 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m848 _journal_page_last m849 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.537 _cell_angle_beta 101.924 _cell_angle_gamma 100.138 _cell_length_a 11.7514 _cell_length_b 14.1283 _cell_length_c 16.1311 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.7275 _[local]_cod_data_source_file hk2718Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH391 SAFARI' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.10 _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 47774.40 48372.70 270.19 o 2 0 0 6099.90 5438.99 83.93 o 3 0 0 23.13 36.64 49.55 o 4 0 0 673.20 679.58 55.60 o 5 0 0 34245.17 34554.59 128.81 o 6 0 0 14883.71 14648.21 141.73 o 7 0 0 5406.67 5567.14 97.93 o 8 0 0 46.34 97.07 53.68 o 9 0 0 370.78 429.59 80.17 o 10 0 0 1309.79 1381.84 50.19 o 11 0 0 16489.43 16989.44 185.44 o 12 0 0 103.69 205.15 48.02 o 13 0 0 1311.18 1376.54 54.14 o 14 0 0 331.22 384.94 50.86 o 15 0 0 72.88 122.84 62.60 o -15 1 0 2215.57 2265.29 67.74 o -14 1 0 343.34 450.35 79.88 o -13 1 0 9062.35 9508.42 190.86 o -12 1 0 391.88 427.37 54.22 o -11 1 0 145.77 96.01 74.02 o -10 1 0 6485.17 6521.98 112.16 o -9 1 0 2279.71 2410.78 51.27 o -8 1 0 26629.49 26353.81 101.91 o -7 1 0 15411.60 15317.27 86.78 o -6 1 0 8177.68 8257.71 75.11 o -5 1 0 4319.37 4263.31 86.43 o -4 1 0 15949.62 15125.28 166.28 o -3 1 0 14803.21 14532.12 178.97 o -2 1 0 66612.66 66797.65 1074.21 o -1 1 0 1019.19 1305.71 125.58 o 1 1 0 4161.56 4336.87 93.00 o 2 1 0 2443.43 2692.01 75.60 o 3 1 0 98032.41 94412.71 474.35 o 4 1 0 15345.08 14967.81 111.80 o 5 1 0 8119.21 8390.80 90.90 o 6 1 0 919.43 742.66 43.16 o 7 1 0 2750.53 2830.54 74.64 o 8 1 0 10902.85 10747.32 135.85 o 9 1 0 4769.37 4907.52 125.19 o 10 1 0 29.51 59.12 40.90 o 11 1 0 658.59 760.06 56.77 o 12 1 0 3431.96 3514.98 65.19 o 13 1 0 172.18 220.02 57.06 o 14 1 0 5290.59 5848.21 182.25 o 15 1 0 234.20 162.17 138.00 o -15 2 0 1659.70 1758.22 65.94 o -14 2 0 36.97 255.08 86.41 o -13 2 0 253.95 309.98 58.37 o 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-9 3 0 17929.79 17798.96 359.80 o -8 3 0 48.38 153.75 62.86 o -7 3 0 16061.06 15316.87 338.67 o -6 3 0 555.52 740.18 57.67 o -5 3 0 356.17 450.65 61.27 o -4 3 0 61853.01 60145.52 597.70 o -3 3 0 20074.01 19156.57 566.19 o -2 3 0 885.68 965.23 128.69 o 0 3 0 5558.13 6178.35 125.43 o 1 3 0 27851.09 28078.62 248.73 o 2 3 0 25459.16 24707.75 232.21 o 3 3 0 4422.99 4268.69 94.83 o 4 3 0 29117.09 28599.32 128.47 o 5 3 0 4136.33 3980.09 65.30 o 6 3 0 285.26 293.44 48.03 o 7 3 0 18053.04 18028.17 207.83 o 8 3 0 1428.75 1421.15 61.61 o 9 3 0 4200.13 4286.56 113.84 o 10 3 0 5282.04 5491.57 110.57 o 11 3 0 391.34 324.56 53.84 o 12 3 0 317.46 395.85 54.38 o 13 3 0 3749.11 3986.45 197.07 o 14 3 0 383.40 470.93 58.35 o -15 4 0 1520.91 1487.45 66.26 o -14 4 0 111.73 198.69 55.01 o -13 4 0 1936.80 1958.28 64.99 o -12 4 0 5645.10 5663.95 65.33 o -11 4 0 18717.69 18784.88 353.39 o -10 4 0 2088.03 1928.78 57.03 o -9 4 0 6952.91 7030.82 159.50 o -8 4 0 76.51 152.85 59.52 o -7 4 0 3284.70 3326.87 96.37 o 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50455.85 221.51 o 1 6 0 47319.03 48041.79 419.10 o 2 6 0 281.60 307.46 46.58 o 3 6 0 374.99 351.82 39.77 o 4 6 0 2388.51 2347.85 66.57 o 5 6 0 2209.58 2149.55 69.08 o 6 6 0 27826.15 27176.81 90.61 o 7 6 0 2.40 -35.95 52.03 o 8 6 0 1572.04 1637.70 74.78 o 9 6 0 1242.75 1402.38 52.12 o 10 6 0 52.31 114.52 44.68 o 11 6 0 5133.10 4868.26 170.34 o 12 6 0 580.05 567.79 56.91 o 13 6 0 1816.31 1893.88 109.50 o -15 7 0 2115.85 1975.03 117.59 o -14 7 0 30.54 42.06 99.16 o -13 7 0 7903.23 7951.30 377.19 o -12 7 0 1516.45 1434.09 143.40 o -11 7 0 79.20 37.90 99.26 o -10 7 0 9875.42 9692.97 219.18 o -9 7 0 3779.89 3633.72 198.82 o -8 7 0 3290.36 3224.09 86.91 o -7 7 0 12976.63 12995.02 317.65 o -6 7 0 502.65 657.97 77.06 o -5 7 0 62.44 114.36 75.86 o -4 7 0 11115.50 11744.62 455.45 o -3 7 0 6388.63 6558.78 184.85 o -2 7 0 23332.66 25109.21 998.77 o -1 7 0 21481.66 22569.72 153.55 o 0 7 0 9.41 -94.51 94.51 o 1 7 0 14107.17 14083.35 104.86 o 2 7 0 5649.88 5285.37 160.73 o 3 7 0 19990.75 18895.87 562.11 o 4 7 0 16199.49 15702.91 288.22 o 5 7 0 2567.90 2590.16 85.57 o 6 7 0 1295.21 1134.25 77.02 o 7 7 0 7056.05 6983.43 132.97 o 8 7 0 1318.83 1295.04 45.69 o 9 7 0 8853.55 9042.90 170.06 o 10 7 0 207.81 247.09 67.63 o 11 7 0 215.53 232.12 53.87 o 12 7 0 1894.11 1810.32 70.66 o -15 8 0 1442.86 1322.42 124.62 o -14 8 0 47.14 82.64 62.94 o -13 8 0 108.77 -2.91 125.27 o -12 8 0 7081.83 6846.00 139.19 o -11 8 0 2240.99 2136.27 97.38 o -10 8 0 5088.71 5103.15 273.17 o -9 8 0 967.83 981.76 65.96 o -8 8 0 25.22 105.48 114.27 o -7 8 0 11692.81 11793.49 109.56 o -6 8 0 15931.16 15569.49 167.67 o -5 8 0 4960.38 5305.81 95.10 o -4 8 0 11435.94 12202.15 496.51 o -3 8 0 66.64 57.12 81.23 o -2 8 0 124.51 120.76 69.44 o -1 8 0 23427.04 25326.79 166.53 o 0 8 0 5208.54 5317.60 105.70 o 1 8 0 23675.89 24134.72 352.72 o 2 8 0 5941.38 6062.58 59.96 o 3 8 0 0.72 7.21 36.50 o 4 8 0 6257.96 6125.34 114.83 o 5 8 0 2134.71 2308.04 97.88 o 6 8 0 7620.47 7061.17 316.90 o 7 8 0 10551.88 10425.86 347.63 o 8 8 0 1325.90 1323.81 51.25 o 9 8 0 105.06 157.37 78.89 o 10 8 0 4381.16 4316.04 123.96 o 11 8 0 106.83 120.57 53.22 o -15 9 0 582.73 597.69 108.28 o -14 9 0 4262.59 3912.77 395.71 o -13 9 0 416.85 482.93 61.50 o -12 9 0 1527.97 1729.13 100.75 o -11 9 0 52.76 109.28 127.50 o -10 9 0 683.69 710.25 55.94 o -9 9 0 12529.79 12309.15 430.39 o -8 9 0 4522.39 4696.54 89.33 o -7 9 0 3272.58 3365.79 92.82 o -6 9 0 6848.12 6720.87 84.58 o -5 9 0 1037.19 987.98 85.03 o -4 9 0 8681.22 8980.83 135.94 o -3 9 0 19598.54 19893.17 772.06 o -2 9 0 1530.14 1675.18 99.76 o -1 9 0 9436.92 9892.80 121.16 o 0 9 0 16.92 -11.29 59.54 o 1 9 0 49.35 -0.89 81.53 o 2 9 0 26552.04 26366.33 104.31 o 3 9 0 5237.03 5204.87 81.73 o 4 9 0 7993.41 8092.49 250.36 o 5 9 0 1876.97 2103.91 64.25 o 6 9 0 1143.95 1014.73 49.64 o 7 9 0 5213.19 5361.16 178.04 o 8 9 0 5206.50 5181.79 97.93 o 9 9 0 1597.14 1533.49 47.98 o 10 9 0 1001.73 1089.80 54.37 o 11 9 0 377.89 398.84 48.08 o -15 10 0 146.12 188.72 119.47 o -14 10 0 88.04 151.30 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0 6902.41 6643.46 424.10 o -6 11 0 804.46 814.85 63.42 o -5 11 0 1923.13 1973.29 60.06 o -4 11 0 2387.80 2451.08 64.16 o -3 11 0 10886.07 11572.25 126.01 o -2 11 0 14078.41 14301.78 113.83 o -1 11 0 2034.29 2063.42 71.92 o 0 11 0 773.40 961.92 86.09 o 1 11 0 9733.06 9762.93 96.19 o 2 11 0 479.31 584.98 85.79 o 3 11 0 15459.55 14851.68 123.73 o 4 11 0 1787.60 1708.78 64.54 o 5 11 0 1348.53 1348.25 77.07 o 6 11 0 511.75 519.23 50.69 o 7 11 0 154.05 186.22 50.49 o 8 11 0 5882.54 5990.55 363.77 o 9 11 0 1314.25 1340.31 71.03 o -14 12 0 236.25 461.66 86.37 o -13 12 0 397.28 409.41 67.36 o -12 12 0 3231.30 3177.00 91.69 o -11 12 0 200.03 304.73 82.47 o -10 12 0 5113.97 5245.77 130.62 o -9 12 0 38.46 71.54 80.94 o -8 12 0 599.17 568.25 182.77 o -7 12 0 7602.42 7618.21 253.19 o -6 12 0 249.04 286.11 55.03 o -5 12 0 18960.43 19526.89 101.00 o -4 12 0 10555.95 10834.29 294.96 o -3 12 0 37.26 17.04 67.66 o -2 12 0 2820.60 3066.55 100.35 o -1 12 0 1502.32 1513.11 66.18 o 0 12 0 5567.81 5637.28 84.60 o 1 12 0 11792.33 12197.25 120.17 o 2 12 0 26.10 111.75 84.01 o 3 12 0 116.35 172.17 60.53 o 4 12 0 5325.51 5350.49 101.84 o 5 12 0 273.93 289.98 82.17 o 6 12 0 7364.15 7391.84 234.24 o 7 12 0 1526.63 1424.95 98.32 o 8 12 0 1015.09 1151.31 57.59 o -13 13 0 1323.37 1273.44 74.13 o -12 13 0 1235.03 1254.40 89.77 o -11 13 0 458.99 439.44 96.39 o -10 13 0 2582.79 2191.63 162.52 o -9 13 0 12631.10 12376.81 321.71 o -8 13 0 98.99 214.10 68.71 o -7 13 0 7328.69 7352.64 228.05 o -6 13 0 3201.15 3035.68 100.85 o -5 13 0 239.44 199.02 116.85 o -4 13 0 9288.71 9774.89 225.77 o -3 13 0 307.61 403.19 93.22 o -2 13 0 11799.61 11325.97 103.62 o -1 13 0 4525.05 4714.39 81.33 o 0 13 0 59.73 332.06 85.89 o 1 13 0 2767.86 2500.79 95.30 o 2 13 0 9246.17 9391.93 114.62 o 3 13 0 1141.28 1252.28 88.96 o 4 13 0 2423.80 2529.62 74.30 o 5 13 0 29.37 211.40 88.56 o 6 13 0 78.33 95.70 89.85 o 7 13 0 2821.66 2651.67 80.14 o -13 14 0 70.12 64.69 117.89 o -12 14 0 2477.57 2165.21 91.68 o -11 14 0 6853.14 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