#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/28/2212885.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_2212885_Fobs loop_ _publ_author_name 'Tykarska, Ewa' 'Wierzchowski, Marcin' 'Gdaniec, Maria' 'Sobiak, Stanis\/law' _publ_section_title ; 2-(5-Bromo-2-methyl-4-nitroimidazol-1-yl)-1-(2-chlorophenyl)ethanone ; _journal_coeditor_code HB2306 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1669 _journal_page_last o1671 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.190 _cell_angle_gamma 90.000 _cell_length_a 8.4929 _cell_length_b 23.8609 _cell_length_c 7.5005 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7952 _[local]_cod_data_source_file hb2306Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ewa220 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.83 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 3 1 -9 544.51 521.48 59.19 o 5 1 -9 288.09 289.92 23.99 o 7 1 -9 160.25 213.25 23.59 o 4 2 -9 631.29 639.76 27.70 o 6 2 -9 679.80 750.70 55.59 o 3 3 -9 214.49 223.78 45.19 o 5 3 -9 134.00 146.22 22.03 o 7 3 -9 47.60 52.04 14.98 o 4 4 -9 5.76 8.16 9.32 o 6 4 -9 58.86 54.22 30.39 o 3 5 -9 512.91 451.90 34.39 o 5 5 -9 927.00 1011.61 63.20 o 7 5 -9 238.02 323.10 31.19 o 4 6 -9 220.92 247.73 21.19 o 6 6 -9 155.91 121.67 17.65 o 5 7 -9 233.79 187.73 20.79 o 0 0 -8 1935.34 2002.29 50.42 o 2 0 -8 2050.53 2151.37 50.42 o 4 0 -8 956.25 972.81 43.20 o 6 0 -8 1147.91 1207.30 46.40 o 1 1 -8 0.03 5.13 8.18 o 3 1 -8 365.92 381.70 46.79 o 5 1 -8 521.14 539.93 39.59 o 7 1 -8 44.09 72.37 16.94 o 9 1 -8 97.91 44.32 25.59 o 0 2 -8 15.24 18.80 10.45 o 2 2 -8 2.51 6.72 8.99 o 4 2 -8 66.77 58.78 16.40 o 6 2 -8 79.20 76.51 18.43 o 8 2 -8 34.84 36.11 14.60 o 1 3 -8 1314.26 1353.49 46.41 o 3 3 -8 804.56 910.22 27.72 o 5 3 -8 428.37 407.14 23.73 o 7 3 -8 1226.81 1322.55 80.41 o 9 3 -8 205.63 199.78 17.46 o 0 4 -8 614.84 619.89 33.59 o 2 4 -8 668.46 660.18 32.80 o 4 4 -8 623.72 623.75 24.01 o 6 4 -8 437.28 515.38 23.91 o 8 4 -8 243.54 233.83 22.60 o 1 5 -8 290.29 246.33 22.79 o 3 5 -8 834.13 832.00 26.00 o 5 5 -8 450.77 377.35 23.57 o 7 5 -8 82.16 110.49 18.03 o 9 5 -8 55.44 40.11 11.03 o 2 6 -8 181.54 167.18 17.65 o 4 6 -8 69.50 66.34 13.79 o 6 6 -8 39.32 53.40 17.07 o 8 6 -8 23.23 32.16 13.28 o 1 7 -8 931.28 885.75 25.36 o 3 7 -8 600.81 641.83 23.83 o 5 7 -8 381.38 417.99 23.75 o 7 7 -8 627.73 665.50 39.19 o 2 8 -8 422.54 370.80 21.07 o 4 8 -8 769.00 747.73 24.21 o 6 8 -8 594.81 627.01 32.39 o 8 8 -8 105.20 101.71 13.39 o 1 9 -8 29.98 29.59 18.39 o 3 9 -8 185.66 160.20 29.99 o 5 9 -8 282.90 241.53 35.99 o 7 9 -8 19.38 12.79 17.59 o 4 10 -8 135.90 113.56 25.59 o 6 10 -8 44.25 55.98 20.79 o 8 10 -8 57.14 56.78 18.39 o 5 11 -8 724.59 795.91 42.40 o 7 11 -8 136.59 144.41 18.07 o 2 12 -8 467.94 452.70 35.99 o 4 12 -8 308.32 337.50 31.99 o 6 12 -8 318.72 205.54 29.59 o 3 13 -8 72.48 55.98 19.19 o 5 13 -8 109.76 92.77 22.39 o 7 13 -8 89.10 64.35 14.10 o 4 14 -8 1044.54 1086.40 43.20 o 6 14 -8 227.51 308.70 31.99 o 3 15 -8 232.30 275.91 30.39 o 5 15 -8 170.43 132.75 26.39 o -1 1 -7 440.69 426.37 21.72 o 1 1 -7 1575.08 1647.91 68.42 o 3 1 -7 1246.13 1268.25 27.90 o 5 1 -7 522.92 547.96 40.39 o 7 1 -7 458.60 484.48 45.99 o 9 1 -7 127.39 116.07 9.81 o -2 2 -7 767.48 745.59 25.73 o 0 2 -7 1784.56 1780.79 75.23 o 2 2 -7 731.77 759.21 24.81 o 4 2 -7 1568.72 1649.31 33.10 o 6 2 -7 1488.32 1611.69 32.76 o 8 2 -7 238.42 231.05 11.92 o 10 2 -7 120.73 87.43 9.61 o -1 3 -7 203.65 188.80 17.75 o 1 3 -7 489.83 470.51 22.29 o 3 3 -7 287.94 319.26 19.58 o 5 3 -7 385.66 386.15 22.54 o 7 3 -7 127.07 144.22 12.56 o 9 3 -7 50.73 42.25 8.05 o -2 4 -7 131.35 92.79 13.06 o 0 4 -7 182.03 188.97 20.33 o 2 4 -7 121.54 111.45 14.40 o 4 4 -7 90.49 53.01 19.19 o 6 4 -7 14.57 21.45 9.94 o 8 4 -7 35.65 22.95 7.75 o 10 4 -7 73.60 56.10 9.70 o -1 5 -7 453.56 446.88 22.03 o 1 5 -7 1012.47 965.59 50.00 o 3 5 -7 2670.10 2910.94 110.90 o 5 5 -7 434.42 532.06 39.99 o 7 5 -7 123.41 107.48 10.64 o 9 5 -7 521.29 532.21 23.07 o 0 6 -7 1311.58 1335.03 43.61 o 2 6 -7 1314.74 1352.13 82.82 o 4 6 -7 1084.95 1065.20 25.38 o 6 6 -7 1176.37 1295.26 51.84 o 8 6 -7 388.01 428.68 18.59 o -1 7 -7 144.11 125.90 20.79 o 1 7 -7 272.24 247.00 18.22 o 3 7 -7 1347.49 1289.02 33.61 o 5 7 -7 584.81 626.69 18.78 o 7 7 -7 324.26 276.48 14.58 o 9 7 -7 320.85 265.16 15.99 o 0 8 -7 115.91 121.21 14.98 o 2 8 -7 261.67 250.54 16.86 o 4 8 -7 1005.25 1034.80 33.60 o 6 8 -7 37.65 51.07 9.88 o 8 8 -7 164.81 142.80 12.38 o -1 9 -7 680.11 586.06 21.07 o 1 9 -7 1294.72 1358.79 40.01 o 3 9 -7 596.22 656.79 24.40 o 5 9 -7 1019.57 1120.84 53.75 o 7 9 -7 1009.69 1149.65 48.61 o 9 9 -7 40.50 45.82 8.80 o 0 10 -7 184.36 179.94 23.99 o 4 10 -7 955.80 947.15 19.51 o 6 10 -7 171.60 188.44 16.71 o 8 10 -7 598.26 547.95 21.77 o -1 11 -7 409.94 431.09 31.19 o 1 11 -7 166.04 178.34 27.19 o 5 11 -7 383.94 358.36 20.59 o 7 11 -7 275.73 257.04 17.46 o 9 11 -7 13.79 5.96 8.59 o 0 12 -7 137.79 137.55 22.39 o 2 12 -7 564.85 658.29 32.79 o 4 12 -7 339.14 390.94 35.59 o 6 12 -7 131.90 140.75 23.99 o 8 12 -7 243.90 252.48 28.52 o 1 13 -7 654.26 679.10 36.79 o 3 13 -7 489.87 517.71 20.93 o 5 13 -7 1100.38 1196.58 95.61 o 7 13 -7 854.40 875.64 28.40 o 0 14 -7 410.90 400.70 31.19 o 4 14 -7 585.04 564.33 31.59 o 6 14 -7 240.16 220.21 19.19 o 8 14 -7 89.86 56.29 9.97 o 1 15 -7 19.74 32.79 15.19 o 3 15 -7 159.86 125.82 27.19 o 5 15 -7 43.75 31.64 10.39 o 7 15 -7 19.50 27.19 10.36 o 2 16 -7 241.55 246.74 17.68 o 4 16 -7 281.09 312.02 21.20 o 6 16 -7 395.92 411.10 31.99 o 3 17 -7 314.04 327.11 27.99 o 5 17 -7 735.87 832.70 41.60 o 7 17 -7 94.10 125.55 26.39 o 2 18 -7 523.24 486.01 22.04 o 4 18 -7 386.60 350.73 21.71 o 6 18 -7 434.73 462.32 25.37 o 3 19 -7 81.53 106.20 16.67 o 5 19 -7 51.45 30.39 15.99 o 4 20 -7 468.28 425.50 32.79 o -2 0 -6 1076.60 1099.26 38.40 o 0 0 -6 3488.28 3494.99 47.26 o 2 0 -6 3359.38 3516.23 46.47 o 4 0 -6 4566.76 4590.65 54.52 o 6 0 -6 3097.33 2969.94 31.12 o 8 0 -6 1032.29 959.03 24.56 o 10 0 -6 863.44 865.71 29.40 o -3 1 -6 762.96 723.90 38.40 o -1 1 -6 228.53 217.17 16.97 o 1 1 -6 1573.82 1547.08 63.63 o 3 1 -6 2577.98 2650.42 104.51 o 5 1 -6 37.55 35.05 6.67 o 7 1 -6 729.04 695.13 17.82 o 9 1 -6 194.34 196.76 11.93 o -2 2 -6 219.57 182.45 37.59 o 0 2 -6 218.90 206.09 16.37 o 2 2 -6 247.02 259.14 17.60 o 4 2 -6 295.22 324.73 12.90 o 6 2 -6 395.35 399.90 21.44 o 8 2 -6 141.79 140.08 10.49 o 10 2 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117.06 o 7 7 -6 1201.04 1315.97 73.33 o 9 7 -6 149.64 153.95 13.11 o -2 8 -6 1293.35 1293.52 28.40 o 0 8 -6 2368.32 2515.10 31.56 o 2 8 -6 913.28 917.38 50.22 o 4 8 -6 1521.39 1575.41 36.31 o 6 8 -6 1090.40 1116.72 30.14 o 8 8 -6 166.86 148.73 9.44 o 10 8 -6 67.40 56.32 8.45 o -3 9 -6 70.70 77.75 12.71 o -1 9 -6 782.60 733.58 56.40 o 1 9 -6 565.83 547.71 35.60 o 3 9 -6 295.99 309.82 18.22 o 5 9 -6 82.22 90.31 10.62 o 7 9 -6 190.10 179.00 12.13 o 9 9 -6 132.90 106.02 9.91 o -2 10 -6 733.15 717.26 22.29 o 0 10 -6 409.20 436.92 17.44 o 2 10 -6 124.43 100.69 8.94 o 4 10 -6 477.39 496.54 14.93 o 6 10 -6 295.69 282.32 20.89 o 8 10 -6 141.63 124.47 11.97 o -1 11 -6 1669.79 1606.88 40.01 o 1 11 -6 2611.69 2658.17 45.64 o 3 11 -6 1426.80 1502.84 32.81 o 5 11 -6 1100.10 1162.69 48.31 o 7 11 -6 459.82 435.59 29.71 o 9 11 -6 377.85 410.17 20.70 o -2 12 -6 331.77 377.49 30.39 o 2 12 -6 905.43 909.06 100.00 o 4 12 -6 1272.81 1194.39 26.43 o 6 12 -6 1165.90 1230.23 56.31 o 8 12 -6 91.69 95.16 13.82 o 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638.76 658.48 32.00 o 7 19 -6 405.65 331.92 27.19 o 4 20 -6 48.13 39.18 19.99 o 6 20 -6 142.96 171.14 36.79 o 1 21 -6 13.56 6.40 9.60 o 3 21 -6 112.01 123.15 23.99 o 5 21 -6 87.33 71.97 26.39 o 2 22 -6 75.26 79.17 24.79 o 4 22 -6 370.04 387.10 35.99 o 3 23 -6 545.02 516.70 34.39 o -3 1 -5 1050.35 1064.88 25.17 o -1 1 -5 1879.12 1930.04 46.43 o 1 1 -5 1788.36 1818.77 39.23 o 3 1 -5 944.38 892.66 27.01 o 5 1 -5 1414.39 1443.56 40.61 o 7 1 -5 3057.91 3083.23 70.33 o 9 1 -5 298.53 305.16 12.31 o -4 2 -5 973.40 980.89 37.20 o -2 2 -5 5735.69 6043.17 244.98 o 0 2 -5 3049.20 3124.36 42.06 o 2 2 -5 5031.95 5020.66 72.96 o 4 2 -5 6769.17 7221.95 79.44 o 6 2 -5 2618.13 2716.67 84.52 o 8 2 -5 804.17 764.79 14.26 o 10 2 -5 354.05 332.52 13.55 o -3 3 -5 372.53 352.56 18.22 o -1 3 -5 1184.15 1210.41 22.04 o 1 3 -5 707.09 726.86 25.56 o 3 3 -5 2201.77 2192.47 20.72 o 5 3 -5 863.95 870.38 15.09 o 7 3 -5 59.47 88.63 9.58 o 9 3 -5 146.14 160.34 11.22 o -4 4 -5 115.25 107.20 15.48 o -2 4 -5 443.73 417.44 17.19 o 0 4 -5 206.39 178.35 16.80 o 2 4 -5 364.64 342.29 12.08 o 4 4 -5 647.95 702.47 40.76 o 6 4 -5 448.58 485.75 30.47 o 8 4 -5 308.87 266.09 14.84 o 10 4 -5 65.70 63.78 8.92 o -3 5 -5 714.87 655.19 23.17 o -1 5 -5 2647.09 2608.98 27.63 o 1 5 -5 9732.32 10085.02 221.05 o 3 5 -5 1544.54 1588.86 17.33 o 5 5 -5 2159.15 2266.79 91.04 o 7 5 -5 2935.30 3049.16 84.29 o 9 5 -5 380.63 399.41 13.15 o -4 6 -5 302.14 278.68 19.00 o -2 6 -5 1081.88 1121.34 23.76 o 0 6 -5 2565.63 2487.60 34.84 o 2 6 -5 1822.35 1761.56 32.15 o 4 6 -5 5245.79 5343.49 95.41 o 6 6 -5 1301.37 1320.52 21.97 o 8 6 -5 204.11 209.90 10.58 o 10 6 -5 600.79 613.06 14.82 o -3 7 -5 154.35 143.37 15.80 o -1 7 -5 17.78 18.52 8.99 o 1 7 -5 2940.22 3084.22 66.51 o 3 7 -5 1979.46 2036.59 98.45 o 5 7 -5 187.74 203.93 15.27 o 7 7 -5 739.99 771.56 27.90 o 9 7 -5 135.72 138.85 11.13 o -4 8 -5 162.43 146.97 15.80 o -2 8 -5 206.83 189.75 15.80 o 0 8 -5 629.79 610.58 24.80 o 2 8 -5 2647.91 2747.12 25.28 o 4 8 -5 1035.29 1070.13 30.95 o 6 8 -5 620.01 589.36 34.70 o 8 8 -5 511.69 548.04 13.91 o 10 8 -5 58.66 61.98 9.18 o -3 9 -5 1006.09 986.27 22.66 o -1 9 -5 3319.49 3393.24 30.52 o 1 9 -5 1007.29 1033.27 15.12 o 3 9 -5 3582.76 3731.19 69.15 o 5 9 -5 4406.76 4728.18 242.17 o 7 9 -5 65.92 78.23 7.60 o 9 9 -5 364.01 374.05 13.14 o -4 10 -5 1315.44 1276.56 104.81 o -2 10 -5 318.94 296.55 15.36 o 0 10 -5 1831.14 1800.29 28.42 o 2 10 -5 4146.21 4167.80 91.95 o 4 10 -5 215.11 208.67 10.74 o 6 10 -5 539.49 566.21 12.95 o 8 10 -5 871.06 896.40 36.79 o 10 10 -5 44.12 40.15 7.49 o -3 11 -5 231.55 191.14 14.67 o -1 11 -5 322.95 270.25 24.39 o 1 11 -5 66.39 53.68 8.08 o 3 11 -5 338.07 279.38 10.85 o 5 11 -5 232.49 203.69 12.31 o 7 11 -5 112.74 102.29 7.99 o 9 11 -5 73.09 60.97 10.58 o -4 12 -5 102.00 61.58 13.59 o -2 12 -5 382.63 353.51 25.59 o 2 12 -5 1907.80 2026.04 37.62 o 4 12 -5 731.34 700.41 16.22 o 6 12 -5 144.79 152.03 12.61 o 8 12 -5 733.80 858.22 20.47 o -3 13 -5 986.49 978.39 36.80 o 1 13 -5 877.09 932.75 49.20 o 3 13 -5 2231.96 2331.07 28.81 o 5 13 -5 1044.58 920.42 32.00 o 7 13 -5 295.43 312.96 16.52 o 9 13 -5 143.60 145.23 13.37 o -2 14 -5 408.27 380.70 32.79 o 2 14 -5 636.93 663.61 21.20 o 4 14 -5 196.58 201.93 19.99 o 6 14 -5 788.23 716.95 38.42 o 8 14 -5 311.64 327.84 14.22 o -3 15 -5 70.76 51.98 15.19 o -1 15 -5 151.45 141.55 17.59 o 1 15 -5 121.38 113.52 12.40 o 3 15 -5 102.60 104.95 12.15 o 5 15 -5 94.09 60.30 11.58 o 7 15 -5 17.60 24.04 9.56 o 9 15 -5 60.07 68.49 11.01 o -2 16 -5 1348.05 1287.88 25.60 o 2 16 -5 941.35 971.74 21.16 o 4 16 -5 648.68 688.98 26.00 o 6 16 -5 365.73 372.94 55.99 o 8 16 -5 83.14 83.15 12.60 o -1 17 -5 640.03 603.12 25.60 o 1 17 -5 929.36 930.34 46.00 o 3 17 -5 1391.10 1462.72 25.55 o 5 17 -5 155.42 150.03 13.90 o 7 17 -5 98.55 69.57 17.59 o -2 18 -5 636.40 624.26 23.20 o 0 18 -5 486.10 510.30 24.00 o 2 18 -5 387.38 416.03 36.79 o 4 18 -5 1069.47 1124.89 43.20 o 6 18 -5 780.60 807.14 41.60 o 8 18 -5 230.36 206.00 21.86 o 3 19 -5 75.09 51.98 13.59 o 5 19 -5 77.01 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