#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224509.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_2224509_Fobs loop_ _publ_author_name 'He, Long' 'Qin, Hong-Mei' 'Chen, Lian-Mei' _publ_section_title ; 3-(2-Bromophenyl)-N-phenyloxirane-2-carboxamide ; _journal_coeditor_code XU2664 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2999 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.7170 _cell_length_b 10.0370 _cell_length_c 20.4287 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8092 _[local]_cod_data_source_file xu2664Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091031 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 92.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 357.25 455.42 5.70 o 4 0 0 2218.96 2245.09 14.58 o 6 0 0 700.32 693.70 7.59 o 8 0 0 5.40 8.99 0.78 o 1 1 0 484.65 513.32 2.59 o 2 1 0 3087.82 3067.80 45.65 o 3 1 0 432.98 428.47 5.77 o 4 1 0 371.25 394.45 3.76 o 5 1 0 391.10 363.47 7.90 o 6 1 0 603.99 646.96 6.69 o 7 1 0 9.41 6.14 0.46 o 8 1 0 9.15 7.67 0.59 o 1 2 0 2023.38 1982.24 8.86 o 2 2 0 2641.21 2851.77 53.70 o 3 2 0 5594.35 5821.46 50.45 o 4 2 0 1521.36 1544.85 20.18 o 5 2 0 70.77 75.99 1.81 o 6 2 0 5.23 8.04 0.56 o 7 2 0 179.45 182.84 1.74 o 8 2 0 6.37 6.29 0.44 o 1 3 0 4940.94 4794.12 127.41 o 2 3 0 422.89 381.12 3.43 o 3 3 0 364.46 375.19 3.45 o 4 3 0 132.72 126.33 2.26 o 5 3 0 244.64 230.97 6.32 o 6 3 0 10.03 9.62 0.52 o 7 3 0 1.90 0.57 0.48 o 8 3 0 0.08 0.06 0.51 o 0 4 0 4821.87 3909.70 236.73 o 1 4 0 720.63 780.82 10.06 o 2 4 0 24.45 30.90 1.94 o 3 4 0 1.70 3.67 1.31 o 4 4 0 1247.27 1241.21 23.09 o 5 4 0 38.35 36.21 0.89 o 6 4 0 236.01 210.24 1.50 o 7 4 0 1.91 2.84 0.48 o 1 5 0 4221.79 4182.21 65.08 o 2 5 0 2074.66 1902.39 9.08 o 3 5 0 17.18 14.22 2.10 o 4 5 0 20.47 16.99 1.05 o 5 5 0 45.82 47.32 0.94 o 6 5 0 78.72 94.06 1.17 o 7 5 0 11.33 9.87 0.50 o 0 6 0 466.69 451.84 5.33 o 1 6 0 865.47 814.11 7.28 o 2 6 0 133.65 127.33 2.19 o 3 6 0 949.88 901.24 21.97 o 4 6 0 17.79 18.59 0.73 o 5 6 0 701.26 698.29 8.44 o 6 6 0 55.97 61.70 1.16 o 7 6 0 21.60 21.00 0.74 o 1 7 0 3320.89 3179.51 13.39 o 2 7 0 149.43 134.32 2.41 o 3 7 0 161.17 161.48 2.35 o 4 7 0 70.81 76.67 1.35 o 5 7 0 634.35 620.09 5.94 o 6 7 0 4.12 6.36 0.53 o 0 8 0 2873.98 2747.15 16.56 o 1 8 0 57.02 47.97 0.86 o 2 8 0 6.26 25.82 6.28 o 3 8 0 120.00 110.19 1.53 o 4 8 0 1.51 5.54 0.82 o 5 8 0 111.55 104.07 1.82 o 6 8 0 160.33 138.79 1.57 o 1 9 0 1.35 2.16 0.47 o 2 9 0 416.13 402.45 3.52 o 3 9 0 4.24 4.57 0.60 o 4 9 0 3.61 8.08 0.56 o 5 9 0 3.02 4.17 0.77 o 0 10 0 260.34 243.03 3.42 o 1 10 0 117.31 115.69 1.99 o 2 10 0 90.50 87.06 2.02 o 3 10 0 189.47 185.36 1.98 o 4 10 0 32.91 39.55 1.90 o 1 11 0 270.66 257.51 1.88 o 2 11 0 98.11 91.72 1.59 o 3 11 0 24.23 29.74 0.96 o 0 12 0 213.26 216.02 2.11 o 1 12 0 30.65 32.73 0.69 o 2 12 0 22.84 28.89 0.97 o 1 0 1 3622.76 4085.79 52.71 o 3 0 1 18.16 13.72 0.70 o 4 0 1 875.62 852.06 3.63 o 5 0 1 276.25 253.24 5.91 o 6 0 1 456.80 503.79 5.14 o 7 0 1 46.94 47.76 0.84 o 8 0 1 16.45 11.05 0.53 o -8 1 1 23.38 25.71 1.39 o -7 1 1 69.50 79.46 1.19 o -6 1 1 11.95 15.50 0.53 o -5 1 1 59.62 72.71 10.01 o -4 1 1 1176.93 1160.58 11.76 o -3 1 1 1810.14 1843.45 21.65 o -2 1 1 1112.09 1158.01 11.44 o 0 1 1 1212.53 1173.55 4.48 o 2 1 1 1195.32 1260.33 6.70 o 3 1 1 1672.13 1702.96 9.30 o 4 1 1 1086.63 1079.29 21.75 o 5 1 1 75.94 78.05 1.68 o 6 1 1 15.67 21.67 0.66 o 7 1 1 59.70 66.68 0.95 o 8 1 1 23.20 27.89 0.82 o -8 2 1 1.16 2.32 0.43 o -7 2 1 1.15 3.44 0.55 o -6 2 1 121.38 134.46 1.61 o -5 2 1 718.30 678.19 4.65 o -4 2 1 571.70 563.42 7.04 o -3 2 1 2933.67 3023.18 26.65 o -2 2 1 918.42 954.62 16.53 o -1 2 1 6696.69 6301.69 98.86 o 0 2 1 3274.12 2860.16 44.90 o 1 2 1 7042.15 6336.64 91.23 o 2 2 1 952.95 986.61 12.49 o 3 2 1 3082.49 3153.34 43.89 o 4 2 1 559.43 565.81 14.61 o 5 2 1 715.28 686.73 10.18 o 6 2 1 124.26 136.35 2.12 o 7 2 1 1.42 3.88 0.57 o 8 2 1 1.05 2.27 0.50 o -8 3 1 0.44 0.19 0.51 o -7 3 1 102.84 98.51 1.26 o -6 3 1 97.71 94.41 1.19 o -5 3 1 166.99 173.29 3.51 o -4 3 1 615.12 613.12 4.11 o -3 3 1 1547.20 1538.44 13.29 o -2 3 1 1207.23 1335.76 12.56 o -1 3 1 1882.30 1748.79 40.25 o 0 3 1 4942.25 4319.95 29.28 o 1 3 1 1925.27 1785.68 42.06 o 2 3 1 1269.12 1350.38 20.76 o 3 3 1 1488.46 1485.88 25.58 o 4 3 1 677.25 677.57 9.51 o 5 3 1 145.75 147.13 1.71 o 6 3 1 114.66 110.42 1.09 o 7 3 1 105.35 103.88 1.79 o 8 3 1 0.37 -0.15 0.52 o -7 4 1 4.20 5.47 0.45 o -6 4 1 111.77 124.65 1.36 o -5 4 1 55.27 60.05 1.65 o -4 4 1 181.56 173.59 2.86 o -3 4 1 322.01 317.97 2.28 o -2 4 1 6454.61 6763.69 121.11 o -1 4 1 407.55 373.02 6.48 o 0 4 1 14.99 10.32 0.38 o 1 4 1 345.67 318.64 6.70 o 2 4 1 6163.19 6240.78 93.24 o 3 4 1 300.28 301.49 9.74 o 4 4 1 185.25 180.54 3.61 o 5 4 1 49.73 52.98 1.16 o 6 4 1 101.00 115.77 1.69 o 7 4 1 3.45 5.03 0.52 o -7 5 1 41.89 47.98 0.72 o -6 5 1 33.88 34.27 0.87 o -5 5 1 10.81 9.68 0.51 o -4 5 1 819.96 761.78 5.83 o -3 5 1 402.16 382.73 3.62 o -2 5 1 1262.96 1364.96 19.38 o -1 5 1 814.98 834.90 9.93 o 0 5 1 3243.21 2801.76 15.37 o 1 5 1 763.55 756.56 6.80 o 2 5 1 1292.66 1359.00 17.21 o 3 5 1 402.22 374.64 7.25 o 4 5 1 818.64 760.34 8.96 o 5 5 1 14.96 13.74 0.66 o 6 5 1 39.18 39.25 0.83 o 7 5 1 39.52 45.58 0.76 o -7 6 1 29.23 34.69 0.64 o -6 6 1 51.06 53.04 0.88 o -5 6 1 73.92 71.10 1.88 o -4 6 1 342.60 328.34 6.03 o -3 6 1 324.95 308.90 6.18 o -2 6 1 335.20 343.27 4.29 o -1 6 1 958.31 958.15 23.96 o 0 6 1 16.45 11.01 0.70 o 1 6 1 872.02 815.69 11.98 o 2 6 1 304.21 316.37 4.27 o 3 6 1 311.77 299.40 5.26 o 4 6 1 326.10 316.11 6.48 o 5 6 1 86.91 85.66 1.63 o 6 6 1 56.77 57.21 1.10 o 7 6 1 28.98 34.90 1.08 o -6 7 1 47.53 46.31 0.98 o -5 7 1 85.66 97.52 2.93 o -4 7 1 143.68 144.53 2.46 o -3 7 1 607.53 576.03 6.38 o -2 7 1 733.18 753.08 16.68 o -1 7 1 1303.15 1275.07 38.69 o 0 7 1 201.96 204.17 4.42 o 1 7 1 1371.77 1377.69 27.58 o 2 7 1 700.84 675.20 14.30 o 3 7 1 616.06 586.98 8.33 o 4 7 1 152.86 155.50 2.91 o 5 7 1 75.08 87.95 2.66 o 6 7 1 46.71 45.31 0.84 o -6 8 1 28.07 29.89 1.00 o -5 8 1 70.89 66.00 1.92 o -4 8 1 167.63 151.81 2.37 o -3 8 1 138.57 127.58 1.40 o -2 8 1 827.15 806.53 10.81 o -1 8 1 835.07 847.47 11.56 o 0 8 1 379.06 365.72 2.12 o 1 8 1 885.17 894.38 13.25 o 2 8 1 765.49 745.51 6.55 o 3 8 1 140.48 131.96 2.04 o 4 8 1 174.81 160.11 2.70 o 5 8 1 66.85 61.62 1.17 o 6 8 1 31.44 32.32 0.87 o -5 9 1 6.16 5.84 0.55 o -4 9 1 200.77 211.86 3.44 o -3 9 1 101.08 102.41 1.31 o -2 9 1 22.19 18.93 0.60 o -1 9 1 295.19 295.22 2.57 o 0 9 1 272.52 265.25 2.21 o 1 9 1 255.43 252.26 2.74 o 2 9 1 17.87 15.34 0.89 o 3 9 1 88.84 89.81 1.15 o 4 9 1 205.52 220.50 2.83 o 5 9 1 8.42 7.54 1.00 o -4 10 1 7.14 6.39 1.67 o -3 10 1 251.94 250.28 4.00 o -2 10 1 98.48 90.95 1.74 o -1 10 1 327.48 319.37 3.57 o 0 10 1 16.84 16.74 0.75 o 1 10 1 333.56 319.21 3.06 o 2 10 1 97.58 92.23 2.48 o 3 10 1 270.95 272.66 2.38 o 4 10 1 5.55 4.94 0.80 o -3 11 1 101.42 116.52 1.99 o -2 11 1 55.72 54.19 1.22 o -1 11 1 201.95 203.40 1.68 o 0 11 1 62.92 57.58 1.06 o 1 11 1 182.20 183.57 1.98 o 2 11 1 62.43 64.52 1.41 o 3 11 1 102.31 117.59 1.65 o -1 12 1 22.38 27.67 1.28 o 0 12 1 8.38 6.14 0.43 o 1 12 1 22.12 28.56 0.82 o 2 12 1 101.56 128.49 3.42 o 0 0 2 49.90 55.87 1.26 o 1 0 2 5190.65 5745.91 68.13 o 2 0 2 1674.86 1821.13 18.47 o 3 0 2 186.11 218.12 2.77 o 4 0 2 1441.91 1336.10 5.83 o 5 0 2 608.77 609.33 7.64 o 6 0 2 66.87 51.72 0.77 o 7 0 2 0.86 0.46 0.44 o 8 0 2 9.04 11.39 0.53 o -8 1 2 2.83 1.45 0.47 o -7 1 2 39.32 45.99 0.84 o -6 1 2 43.31 40.65 1.17 o -5 1 2 875.94 863.08 15.66 o -4 1 2 915.87 895.16 5.22 o -3 1 2 122.52 129.61 3.71 o -2 1 2 2073.90 2260.95 29.24 o 1 1 2 2228.25 2480.79 48.10 o 2 1 2 2043.95 2178.59 31.57 o 3 1 2 65.40 56.35 2.95 o 4 1 2 868.02 857.58 18.05 o 5 1 2 844.38 853.97 16.93 o 6 1 2 31.15 27.65 0.68 o 7 1 2 34.09 38.96 1.21 o 8 1 2 1.89 1.03 0.48 o -8 2 2 5.26 5.37 0.46 o -7 2 2 42.78 42.72 0.87 o -6 2 2 260.12 277.76 3.04 o -5 2 2 271.18 276.35 3.07 o -4 2 2 119.92 119.69 1.33 o -3 2 2 2660.60 2725.93 30.04 o -2 2 2 3125.76 3268.98 42.79 o 0 2 2 2849.52 2761.96 27.31 o 1 2 2 8389.24 7184.14 23.91 o 2 2 2 3372.72 3422.16 93.72 o 3 2 2 2733.40 2751.13 55.16 o 4 2 2 98.87 101.65 3.24 o 5 2 2 253.28 268.54 4.23 o 6 2 2 228.45 240.70 1.62 o 7 2 2 46.49 47.30 0.99 o 8 2 2 6.44 5.87 0.47 o -8 3 2 14.59 15.76 1.02 o -7 3 2 22.07 28.64 0.79 o -6 3 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36.20 0.85 o -5 8 2 175.41 171.95 4.33 o -4 8 2 498.47 488.63 5.42 o -3 8 2 146.09 140.09 1.37 o -2 8 2 45.38 51.41 1.89 o -1 8 2 710.35 710.73 9.12 o 0 8 2 1089.59 1050.64 9.87 o 1 8 2 663.17 665.33 9.00 o 2 8 2 59.04 62.67 1.34 o 3 8 2 127.82 120.52 1.32 o 4 8 2 465.14 452.02 9.37 o 5 8 2 160.10 150.93 1.68 o 6 8 2 23.92 25.83 1.68 o -5 9 2 141.38 139.40 2.16 o -4 9 2 8.41 8.00 0.61 o -3 9 2 70.32 65.34 1.20 o -2 9 2 484.74 473.18 5.61 o -1 9 2 220.64 217.40 2.47 o 0 9 2 41.17 49.15 1.25 o 1 9 2 215.47 211.89 2.18 o 2 9 2 501.07 489.34 7.43 o 3 9 2 74.69 68.18 1.26 o 4 9 2 6.77 5.74 0.54 o 5 9 2 139.65 133.59 2.66 o -4 10 2 21.28 18.95 2.00 o -3 10 2 204.36 197.99 2.24 o -2 10 2 257.23 245.37 2.57 o -1 10 2 128.64 122.06 2.05 o 0 10 2 239.42 244.53 2.28 o 1 10 2 149.74 143.58 3.70 o 2 10 2 283.30 274.34 7.46 o 3 10 2 205.33 202.71 2.42 o 4 10 2 21.55 18.69 1.06 o -3 11 2 100.22 121.91 2.77 o -2 11 2 14.08 14.09 0.76 o -1 11 2 71.75 65.93 1.30 o 0 11 2 231.12 237.31 2.15 o 1 11 2 62.18 58.09 1.03 o 2 11 2 16.94 17.48 0.77 o 3 11 2 99.01 123.40 1.71 o -1 12 2 20.10 23.30 0.70 o 0 12 2 41.16 41.51 0.78 o 1 12 2 16.95 19.35 0.75 o 1 0 3 1818.80 1867.50 22.95 o 2 0 3 636.85 626.24 16.21 o 3 0 3 5152.05 5358.81 45.43 o 4 0 3 17.50 28.35 9.05 o 5 0 3 91.86 99.99 1.77 o 6 0 3 226.55 235.95 2.23 o 7 0 3 2.38 2.56 0.51 o 8 0 3 9.32 5.82 0.46 o -8 1 3 4.67 4.14 0.46 o -7 1 3 30.51 23.43 0.64 o -6 1 3 465.26 490.52 5.48 o -5 1 3 462.26 447.78 6.35 o -4 1 3 386.10 383.85 3.36 o -3 1 3 248.63 248.79 1.72 o -2 1 3 3460.18 3709.84 70.43 o -1 1 3 2021.14 2046.22 12.67 o 0 1 3 4.43 3.82 0.38 o 1 1 3 2185.21 2231.28 37.36 o 2 1 3 3217.40 3391.48 29.25 o 3 1 3 210.41 203.16 3.05 o 4 1 3 328.98 329.76 3.51 o 5 1 3 435.75 437.92 9.66 o 6 1 3 463.97 496.87 4.95 o 7 1 3 34.58 28.29 0.81 o 8 1 3 3.47 4.01 0.45 o -8 2 3 9.79 14.88 0.57 o -7 2 3 8.89 7.11 0.58 o -6 2 3 29.82 27.80 0.74 o -5 2 3 545.03 512.71 4.15 o -4 2 3 1116.02 1110.26 13.81 o -3 2 3 241.61 244.17 1.89 o -2 2 3 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