#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/17/2221710.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_2221710_Fobs loop_ _publ_author_name 'Alizadeh, Robabeh' 'Heidari, Amene' 'Ahmadi, Roya' 'Amani, Vahid' _publ_section_title ; Dibromido(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')mercury(II) ; _journal_coeditor_code HK2645 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m483 _journal_page_last m484 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.517 _cell_angle_gamma 90.000 _cell_length_a 7.8587 _cell_length_b 10.5556 _cell_length_c 18.7304 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7278 _[local]_cod_data_source_file hk2645Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH384-4' _shelx_refln_list_code 4 _shelx_F_calc_maximum 344.28 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 1732.59 2018.05 116.80 o 2 0 0 24186.37 25896.30 645.05 o 3 0 0 12192.73 10668.38 372.17 o 4 0 0 3457.92 3023.92 80.94 o 5 0 0 12492.39 12235.93 783.64 o 6 0 0 2137.53 2012.41 66.70 o 7 0 0 3966.74 4565.52 76.66 o 8 0 0 1179.53 1433.07 76.63 o 9 0 0 211.23 66.93 93.63 o 10 0 0 35.76 63.80 79.03 o 1 1 0 72690.39 78926.16 2340.85 o 2 1 0 14885.64 16744.19 206.26 o 3 1 0 37343.88 36240.32 730.25 o 4 1 0 41777.34 40666.22 469.18 o 5 1 0 10.97 25.74 35.92 o 6 1 0 2481.17 2652.81 47.74 o 7 1 0 1.18 53.21 59.99 o 8 1 0 1072.67 952.77 42.33 o 9 1 0 125.07 166.35 104.96 o 10 1 0 89.16 112.27 63.99 o 0 2 0 34106.88 28285.47 2494.37 o 1 2 0 52225.97 56270.45 2434.59 o 2 2 0 29212.34 30030.29 519.46 o 3 2 0 8347.83 9401.21 241.22 o 4 2 0 3773.45 3922.21 113.30 o 5 2 0 4607.41 4476.21 166.30 o 6 2 0 8.74 88.55 42.98 o 7 2 0 4487.91 4280.63 265.59 o 8 2 0 224.55 289.15 58.67 o 9 2 0 62.18 97.74 42.98 o 10 2 0 52.15 114.08 47.96 o 1 3 0 13214.14 12857.83 320.17 o 2 3 0 17083.00 17313.38 300.18 o 3 3 0 20515.34 22328.47 313.35 o 4 3 0 7239.59 8076.99 70.64 o 5 3 0 1.08 -43.51 43.51 o 6 3 0 4433.38 4778.83 107.21 o 7 3 0 28.01 6.91 52.77 o 8 3 0 320.52 335.12 102.05 o 9 3 0 51.75 57.41 82.75 o 10 3 0 21.45 25.30 124.09 o 0 4 0 15977.89 15454.51 132.55 o 1 4 0 595.54 584.28 74.65 o 2 4 0 12612.60 13027.93 809.57 o 3 4 0 11413.54 11347.29 330.38 o 4 4 0 991.43 1056.82 53.66 o 5 4 0 3929.69 4096.28 246.54 o 6 4 0 1.36 84.90 42.49 o 7 4 0 169.08 175.01 39.71 o 8 4 0 72.31 318.97 45.98 o 9 4 0 94.07 160.71 93.63 o 10 4 0 57.77 156.94 56.52 o 1 5 0 16619.15 17560.29 949.53 o 2 5 0 308.47 377.38 55.09 o 3 5 0 1636.86 1497.30 71.44 o 4 5 0 1896.78 1824.63 49.35 o 5 5 0 1600.58 1483.07 83.13 o 6 5 0 389.40 480.91 77.46 o 7 5 0 242.25 313.15 139.29 o 8 5 0 2.10 70.36 62.64 o 9 5 0 9.37 214.97 55.96 o 10 5 0 2.20 131.63 76.91 o 0 6 0 4088.32 4469.02 707.59 o 1 6 0 1854.66 1825.83 77.20 o 2 6 0 458.02 472.35 72.12 o 3 6 0 799.28 861.96 56.13 o 4 6 0 2.23 18.83 56.68 o 5 6 0 31.69 196.55 72.35 o 6 6 0 413.89 623.77 64.43 o 7 6 0 31.33 75.60 51.93 o 8 6 0 23.24 180.91 63.58 o 9 6 0 36.55 52.39 51.96 o 1 7 0 2449.33 2646.99 58.61 o 2 7 0 2552.24 2543.63 154.99 o 3 7 0 54.59 120.26 52.04 o 4 7 0 4743.46 4399.44 119.11 o 5 7 0 199.98 226.99 44.03 o 6 7 0 1.16 102.14 53.93 o 7 7 0 21.79 167.38 37.53 o 8 7 0 53.54 -47.14 139.27 o 9 7 0 9.14 33.77 90.43 o 0 8 0 11772.72 12591.11 1625.02 o 1 8 0 2.93 48.17 57.06 o 2 8 0 980.45 1274.55 124.89 o 3 8 0 1266.89 1297.23 96.31 o 4 8 0 1467.95 1411.92 52.94 o 5 8 0 752.52 594.61 69.06 o 6 8 0 401.92 477.03 70.79 o 7 8 0 401.84 561.59 146.15 o 8 8 0 17.27 210.40 57.98 o 1 9 0 3629.19 3988.38 329.96 o 2 9 0 2376.33 2637.16 133.48 o 3 9 0 9443.01 9011.21 217.53 o 4 9 0 622.00 511.43 75.09 o 5 9 0 179.49 123.11 62.72 o 6 9 0 971.72 984.01 62.97 o 7 9 0 1.18 -19.88 64.73 o 8 9 0 210.95 180.40 97.68 o 0 10 0 2729.20 2914.18 110.84 o 1 10 0 1814.34 1536.98 151.41 o 2 10 0 9028.82 9955.82 317.74 o 3 10 0 855.54 792.57 68.68 o 4 10 0 893.74 906.65 96.88 o 5 10 0 929.47 930.26 84.21 o 6 10 0 10.74 127.26 106.48 o 7 10 0 591.68 493.19 143.11 o 1 11 0 7219.96 8090.98 634.42 o 2 11 0 680.69 831.77 89.36 o 3 11 0 1295.46 1239.42 55.50 o 4 11 0 2417.43 2070.66 63.35 o 5 11 0 528.16 568.93 117.54 o 6 11 0 807.80 652.99 57.85 o 0 12 0 9499.84 9113.34 127.77 o 1 12 0 34.45 171.32 269.12 o 2 12 0 2246.49 2251.16 128.95 o 3 12 0 2046.94 2140.62 184.12 o 4 12 0 531.56 669.91 115.41 o 5 12 0 1609.97 1449.59 132.66 o 1 13 0 3638.51 3439.39 81.73 o 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1 6251.97 6883.06 289.65 o -2 2 1 107.06 241.28 49.20 o -1 2 1 32725.87 36588.45 826.60 o 0 2 1 43092.27 37313.85 2081.19 o 1 2 1 1566.28 1737.53 82.14 o 2 2 1 6537.81 7477.51 191.53 o 3 2 1 29.54 67.89 40.05 o 4 2 1 9020.35 8800.87 164.72 o 5 2 1 122.38 214.31 38.10 o 6 2 1 2229.83 2265.32 90.54 o 7 2 1 510.07 502.79 79.89 o 8 2 1 0.31 -8.27 45.36 o 9 2 1 12.77 121.58 46.80 o 10 2 1 23.10 99.84 82.34 o -10 3 1 0.75 -60.93 60.93 o -9 3 1 43.81 253.51 72.14 o -8 3 1 133.63 254.25 68.49 o -7 3 1 982.62 967.57 64.27 o -6 3 1 423.87 468.99 40.23 o -5 3 1 4534.06 4928.62 59.26 o -4 3 1 18315.46 20220.77 103.22 o -3 3 1 13237.82 13288.51 445.02 o -2 3 1 22866.61 23810.71 442.21 o -1 3 1 8228.30 8444.13 428.71 o 0 3 1 8854.90 7618.65 376.30 o 1 3 1 33022.80 29931.65 2586.91 o 2 3 1 8635.65 7581.76 292.42 o 3 3 1 41169.90 44358.36 470.87 o 4 3 1 35.19 71.96 49.72 o 5 3 1 88.62 135.20 85.20 o 6 3 1 20.69 58.50 44.48 o 7 3 1 2091.90 2082.18 189.10 o 8 3 1 477.76 548.27 116.33 o 9 3 1 9.17 -90.87 90.87 o 10 3 1 60.50 156.18 42.20 o -10 4 1 106.75 -44.71 61.30 o -9 4 1 0.36 155.07 47.78 o -8 4 1 861.98 822.26 61.83 o -7 4 1 2503.73 2540.31 123.35 o -6 4 1 1229.54 1178.54 99.71 o -5 4 1 964.25 938.27 50.46 o -4 4 1 10.62 37.60 98.20 o -3 4 1 29153.94 30251.98 491.66 o -2 4 1 2187.86 2473.24 72.54 o -1 4 1 76060.52 66168.70 7353.18 o 0 4 1 28243.34 26197.25 929.52 o 1 4 1 16.69 59.71 44.43 o 2 4 1 19603.10 18840.88 1839.77 o 3 4 1 17854.81 18440.61 181.72 o 4 4 1 5524.06 5935.07 63.84 o 5 4 1 960.58 1035.70 73.20 o 6 4 1 3546.66 3413.16 223.07 o 7 4 1 1725.56 1893.96 119.37 o 8 4 1 53.32 110.99 108.30 o 9 4 1 35.26 118.45 46.48 o 10 4 1 10.74 -89.10 89.10 o -10 5 1 15.94 58.35 45.41 o -9 5 1 234.20 164.06 48.92 o -8 5 1 61.29 131.85 64.09 o -7 5 1 1359.72 1257.69 54.37 o -6 5 1 2573.22 2464.36 118.83 o -5 5 1 3827.25 3840.24 61.73 o -4 5 1 21075.27 20237.37 263.98 o -3 5 1 388.82 447.65 48.39 o -2 5 1 11402.77 10616.19 545.10 o -1 5 1 14445.70 14472.30 1367.44 o 0 5 1 23905.23 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