#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181220 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229980.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_2229980_Fobs loop_ _publ_author_name 'Betz, Richard' 'McCleland, Cedric' 'Marchand, Harold' _publ_section_title ; 2-Bromo-1-phenylethanone ; _journal_coeditor_code FY2008 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1207 _journal_volume 67 _journal_year 2011 _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 4.1459 _cell_length_b 9.6731 _cell_length_c 18.8178 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.7504 _cod_data_source_file fy2008Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba098_c in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.42 _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 0 950.75 907.04 40.33 o 4 0 0 246.05 241.88 16.26 o 1 1 0 1273.98 1227.03 26.82 o 2 1 0 46.71 39.60 1.75 o 3 1 0 1522.97 1479.55 33.32 o 4 1 0 80.25 79.68 6.82 o 5 1 0 278.40 282.88 13.49 o 1 2 0 1866.26 1895.27 38.77 o 2 2 0 2953.09 2952.32 64.40 o 3 2 0 11.01 10.29 1.78 o 4 2 0 56.82 55.78 5.69 o 5 2 0 7.09 8.89 4.98 o 1 3 0 1165.39 1168.95 22.53 o 2 3 0 328.87 323.50 8.10 o 3 3 0 1847.61 1803.21 40.49 o 4 3 0 256.81 255.21 12.70 o 5 3 0 220.71 225.52 12.80 o 0 4 0 1290.11 1303.64 37.68 o 1 4 0 3705.21 3796.83 73.00 o 2 4 0 2827.22 2972.38 69.87 o 3 4 0 2.45 7.40 2.30 o 4 4 0 8.74 3.99 6.12 o 5 4 0 0.68 0.90 5.61 o 1 5 0 545.59 606.48 14.63 o 2 5 0 681.40 679.08 16.42 o 3 5 0 861.01 825.30 20.03 o 4 5 0 222.64 204.25 17.39 o 5 5 0 73.86 78.10 8.14 o 0 6 0 2132.57 2221.77 74.10 o 1 6 0 2717.96 2836.09 66.80 o 2 6 0 547.90 560.62 13.83 o 3 6 0 2.05 7.40 3.39 o 4 6 0 43.15 33.05 6.02 o 1 7 0 56.37 57.62 3.68 o 2 7 0 833.34 841.85 22.31 o 3 7 0 59.24 57.29 4.38 o 4 7 0 194.07 194.32 11.95 o 0 8 0 446.81 475.05 20.72 o 1 8 0 1131.66 1166.12 34.22 o 2 8 0 378.67 377.31 12.22 o 3 8 0 27.69 29.07 4.87 o 4 8 0 16.03 11.84 7.06 o 1 9 0 16.70 12.63 3.74 o 2 9 0 464.45 483.87 15.42 o 3 9 0 4.48 4.26 4.98 o 0 10 0 16.87 16.74 5.63 o 1 10 0 516.11 541.07 15.27 o 2 10 0 129.38 120.73 6.79 o 3 10 0 48.34 38.86 7.38 o 1 11 0 4.59 2.92 4.13 o 2 11 0 124.08 121.42 8.36 o 0 12 0 9.40 8.11 7.08 o 1 12 0 241.18 253.82 9.41 o 2 12 0 18.88 11.46 6.33 o 1 0 1 1828.55 1703.97 53.42 o 2 0 1 973.06 912.66 23.71 o 3 0 1 288.97 311.55 8.93 o 4 0 1 198.01 183.60 7.94 o 5 0 1 32.51 28.85 4.93 o -5 1 1 13.56 12.00 4.91 o -4 1 1 881.81 852.16 28.94 o -3 1 1 499.88 532.71 12.34 o -2 1 1 1960.33 1835.91 40.94 o -1 1 1 7648.26 7499.38 160.18 o 1 1 1 8152.07 7951.86 167.61 o 2 1 1 1872.40 1789.05 42.50 o 3 1 1 503.53 516.92 13.35 o 4 1 1 865.08 847.64 35.53 o 5 1 1 14.56 19.68 4.98 o -5 2 1 49.29 45.84 5.61 o -4 2 1 253.14 235.55 9.50 o -3 2 1 454.53 453.58 10.49 o -2 2 1 1468.40 1443.72 28.56 o -1 2 1 3694.75 3658.54 74.08 o 0 2 1 718.75 652.72 17.67 o 1 2 1 4134.86 4079.66 78.52 o 2 2 1 1474.31 1461.45 34.20 o 3 2 1 431.66 416.06 11.40 o 4 2 1 243.00 220.71 11.27 o 5 2 1 56.94 55.89 6.35 o -5 3 1 66.38 74.41 7.23 o -4 3 1 453.13 447.08 19.90 o -3 3 1 396.51 407.84 11.73 o -2 3 1 555.16 552.34 12.57 o -1 3 1 1921.59 1946.41 39.21 o 0 3 1 1636.96 1706.76 34.79 o 1 3 1 1874.64 1899.60 39.20 o 2 3 1 470.40 454.86 11.86 o 3 3 1 441.63 411.29 12.05 o 4 3 1 421.52 417.04 25.12 o 5 3 1 77.48 88.49 8.14 o -5 4 1 27.55 26.47 5.86 o -4 4 1 174.80 165.10 10.06 o -3 4 1 517.99 516.26 12.38 o -2 4 1 1320.81 1377.04 30.68 o -1 4 1 2564.56 2558.15 51.15 o 0 4 1 2193.79 2301.75 46.89 o 1 4 1 2474.37 2467.46 48.22 o 2 4 1 1132.18 1198.37 30.32 o 3 4 1 526.56 516.57 12.24 o 4 4 1 199.61 189.15 10.80 o 5 4 1 42.20 47.25 6.08 o -5 5 1 90.10 99.26 10.15 o -4 5 1 137.12 124.49 14.90 o -3 5 1 322.37 333.67 9.44 o -2 5 1 313.22 310.20 7.75 o -1 5 1 1584.35 1661.52 36.63 o 0 5 1 1433.93 1515.10 30.99 o 1 5 1 1391.59 1434.29 33.46 o 2 5 1 285.05 276.64 7.62 o 3 5 1 384.50 383.82 9.07 o 4 5 1 128.07 121.92 9.40 o 5 5 1 95.37 110.00 9.09 o -4 6 1 34.09 29.10 6.07 o -3 6 1 266.72 261.99 9.61 o -2 6 1 643.97 666.17 15.90 o -1 6 1 689.71 699.84 17.40 o 0 6 1 1380.18 1407.80 33.36 o 1 6 1 738.48 745.96 17.44 o 2 6 1 617.34 633.55 15.81 o 3 6 1 296.51 298.87 9.77 o 4 6 1 43.46 39.19 6.38 o -4 7 1 28.46 27.15 6.41 o -3 7 1 568.34 557.54 20.32 o -2 7 1 394.82 403.27 11.59 o -1 7 1 257.35 278.11 22.38 o 0 7 1 376.97 385.64 12.00 o 1 7 1 364.19 377.08 9.39 o 2 7 1 413.43 420.98 11.55 o 3 7 1 583.62 580.42 17.71 o 4 7 1 35.79 29.81 6.55 o -4 8 1 6.14 7.74 6.66 o -3 8 1 77.81 83.48 7.04 o -2 8 1 717.35 704.98 22.04 o -1 8 1 377.42 400.74 14.01 o 0 8 1 418.00 430.55 13.55 o 1 8 1 462.23 486.79 12.61 o 2 8 1 765.13 758.39 22.08 o 3 8 1 99.87 98.78 6.79 o 4 8 1 3.33 1.69 6.92 o -3 9 1 291.68 280.89 11.97 o -2 9 1 222.80 230.80 9.08 o -1 9 1 117.16 118.21 9.50 o 0 9 1 132.17 130.85 6.29 o 1 9 1 169.86 171.42 6.37 o 2 9 1 240.42 248.86 9.09 o 3 9 1 294.36 286.08 15.10 o -3 10 1 50.68 50.25 7.51 o -2 10 1 216.00 211.63 10.48 o -1 10 1 81.47 83.84 5.92 o 0 10 1 250.30 257.42 9.57 o 1 10 1 93.74 95.20 5.54 o 2 10 1 233.86 224.39 8.99 o 3 10 1 62.23 63.21 8.11 o -2 11 1 70.00 63.73 6.28 o -1 11 1 24.34 27.94 4.93 o 0 11 1 201.10 219.05 9.28 o 1 11 1 30.76 33.02 4.35 o 2 11 1 69.07 67.86 6.44 o -2 12 1 22.86 18.66 6.07 o -1 12 1 3.16 2.90 4.60 o 0 12 1 75.50 75.29 6.12 o 1 12 1 7.35 3.94 4.69 o 2 12 1 25.61 23.26 6.47 o 1 0 2 5039.48 4339.31 142.97 o 2 0 2 135.61 120.52 5.23 o 3 0 2 2424.50 2423.32 57.02 o 4 0 2 32.97 31.59 3.62 o 5 0 2 329.51 335.92 15.40 o -5 1 2 57.13 51.54 6.24 o -4 1 2 1.19 0.14 3.25 o -3 1 2 16.81 14.74 1.94 o -2 1 2 2796.42 2749.31 53.80 o -1 1 2 7763.76 7698.53 164.92 o 1 1 2 8191.39 8156.55 171.76 o 2 1 2 2613.59 2582.46 58.27 o 3 1 2 5.86 6.27 1.55 o 4 1 2 0.98 0.01 3.37 o 5 1 2 63.79 62.57 6.21 o -5 2 2 210.62 216.47 11.46 o -4 2 2 82.99 81.84 5.64 o -3 2 2 1576.09 1430.92 43.69 o -2 2 2 524.30 518.32 10.88 o -1 2 2 1160.71 1207.04 21.21 o 0 2 2 1028.79 1068.11 21.90 o 1 2 2 985.02 1045.12 24.87 o 2 2 2 500.98 490.82 11.41 o 3 2 2 1672.78 1605.39 41.47 o 4 2 2 71.18 69.23 6.14 o 5 2 2 188.07 195.78 10.45 o -5 3 2 34.92 37.08 5.71 o -4 3 2 1.17 2.48 3.68 o -3 3 2 280.62 277.18 7.35 o -2 3 2 1774.98 1779.40 37.80 o -1 3 2 1125.98 1143.90 21.65 o 0 3 2 11588.87 11990.23 244.02 o 1 3 2 956.26 970.00 21.62 o 2 3 2 1555.10 1543.26 40.38 o 3 3 2 301.00 287.21 10.48 o 4 3 2 5.41 7.49 4.55 o 5 3 2 48.86 56.35 6.26 o -5 4 2 64.98 68.77 7.34 o -4 4 2 269.71 267.58 13.61 o -3 4 2 531.84 508.81 11.55 o -2 4 2 1197.30 1196.98 27.96 o -1 4 2 70.85 58.25 2.03 o 0 4 2 295.24 321.73 6.87 o 2 4 2 1133.82 1152.55 27.82 o 3 4 2 563.45 535.23 15.08 o 4 4 2 272.84 283.00 13.89 o 5 4 2 59.74 69.87 7.41 o -5 5 2 8.69 7.29 6.28 o -4 5 2 1.88 -0.87 6.44 o -3 5 2 267.99 268.78 9.64 o -2 5 2 1087.43 1105.74 25.08 o -1 5 2 1635.41 1642.84 34.33 o 0 5 2 2678.33 2852.92 58.12 o 1 5 2 1503.20 1489.85 34.21 o 2 5 2 968.54 982.18 24.71 o 3 5 2 268.10 284.61 7.31 o 4 5 2 4.59 4.22 5.72 o 5 5 2 12.61 17.91 5.97 o -4 6 2 278.01 266.33 14.24 o -3 6 2 175.45 170.70 7.01 o -2 6 2 764.01 775.26 18.70 o -1 6 2 246.01 241.75 6.83 o 0 6 2 571.15 598.34 15.94 o 1 6 2 283.24 275.11 6.85 o 2 6 2 762.28 764.87 20.35 o 3 6 2 161.96 161.92 7.05 o 4 6 2 289.61 290.02 20.77 o -4 7 2 0.17 1.29 6.11 o -3 7 2 159.74 162.42 8.10 o -2 7 2 241.98 245.41 7.38 o -1 7 2 1596.66 1616.34 47.73 o 0 7 2 28.46 31.76 3.05 o 1 7 2 1632.67 1661.49 38.99 o 2 7 2 208.28 210.43 7.11 o 3 7 2 154.16 160.42 7.12 o 4 7 2 1.85 0.19 6.15 o -4 8 2 141.48 147.04 11.61 o -3 8 2 59.56 50.94 5.23 o -2 8 2 305.23 308.26 10.28 o -1 8 2 161.75 165.99 6.76 o 0 8 2 53.39 52.26 4.00 o 1 8 2 152.06 154.98 5.92 o 2 8 2 293.98 291.42 10.22 o 3 8 2 49.65 47.54 5.06 o 4 8 2 143.41 132.93 10.90 o -3 9 2 56.78 52.71 5.80 o -2 9 2 77.27 77.76 6.34 o -1 9 2 929.51 943.24 26.57 o 0 9 2 12.06 12.47 3.70 o 1 9 2 819.94 842.02 23.65 o 2 9 2 52.07 52.12 4.51 o 3 9 2 73.97 70.01 7.52 o -3 10 2 1.54 1.27 6.73 o -2 10 2 101.89 105.57 7.66 o -1 10 2 41.50 40.19 4.35 o 0 10 2 3.32 0.09 3.85 o 1 10 2 39.23 39.53 4.03 o 2 10 2 89.84 94.75 6.62 o 3 10 2 3.32 -1.99 7.41 o -2 11 2 36.99 36.63 6.07 o -1 11 2 177.19 174.54 7.88 o 0 11 2 7.29 3.07 4.67 o 1 11 2 165.81 166.41 7.40 o 2 11 2 32.50 34.73 6.10 o -1 12 2 20.26 14.56 6.00 o 0 12 2 0.61 -1.27 5.09 o 1 12 2 18.86 16.45 4.74 o 2 0 3 1539.87 1355.22 28.93 o 3 0 3 5.21 3.28 2.03 o 4 0 3 746.91 739.40 25.53 o 5 0 3 0.34 2.10 4.37 o -5 1 3 0.27 0.54 4.63 o -4 1 3 134.07 128.69 6.95 o -3 1 3 566.16 566.07 13.75 o -2 1 3 1048.40 1019.42 20.50 o -1 1 3 16491.31 15466.01 443.60 o 0 1 3 736.19 756.77 20.63 o 1 1 3 16380.20 15192.63 507.57 o 2 1 3 966.80 945.54 21.69 o 3 1 3 565.47 556.24 13.88 o 4 1 3 154.15 149.90 7.10 o 5 1 3 0.45 2.92 4.37 o -5 2 3 22.98 26.28 5.17 o -4 2 3 697.05 676.41 23.51 o -3 2 3 187.06 186.18 5.22 o -2 2 3 2051.50 2028.26 58.06 o -1 2 3 2175.57 2213.95 41.12 o 0 2 3 629.48 686.01 12.98 o 1 2 3 1938.67 1973.47 43.70 o 2 2 3 2350.48 2267.02 47.17 o 3 2 3 146.54 148.75 5.44 o 4 2 3 722.11 689.53 24.08 o 5 2 3 26.00 32.52 4.82 o -5 3 3 15.12 16.75 5.51 o -4 3 3 14.17 12.19 3.92 o -3 3 3 477.89 476.55 11.56 o -2 3 3 595.69 603.19 13.73 o -1 3 3 6592.09 6950.79 128.01 o 0 3 3 3022.31 3106.69 63.45 o 1 3 3 6586.45 6814.56 134.84 o 2 3 3 577.10 584.09 14.82 o 3 3 3 512.44 508.45 12.36 o 4 3 3 22.68 20.66 4.53 o 5 3 3 8.94 17.25 4.77 o -5 4 3 63.50 73.22 7.84 o -4 4 3 487.20 457.76 19.94 o -3 4 3 377.03 383.02 8.55 o -2 4 3 1820.86 1875.36 38.30 o -1 4 3 1497.76 1597.64 33.44 o 0 4 3 21.84 34.71 1.71 o 1 4 3 1584.55 1677.11 33.46 o 2 4 3 1695.84 1735.27 43.99 o 3 4 3 327.44 335.29 11.11 o 4 4 3 554.31 541.19 27.38 o 5 4 3 62.10 75.85 17.39 o -5 5 3 23.77 22.15 6.36 o -4 5 3 24.01 19.19 5.55 o -3 5 3 365.14 360.88 12.18 o -2 5 3 641.11 653.67 16.68 o -1 5 3 2516.95 2702.32 58.21 o 0 5 3 3597.28 3832.82 78.11 o 1 5 3 2462.79 2629.08 62.76 o 2 5 3 707.78 728.87 16.06 o 3 5 3 382.03 379.02 11.14 o 4 5 3 13.72 10.82 5.43 o 5 5 3 15.48 22.83 8.45 o -4 6 3 137.54 125.40 9.53 o -3 6 3 438.10 452.23 16.41 o -2 6 3 377.17 405.18 10.07 o -1 6 3 225.43 228.37 6.55 o 0 6 3 475.26 445.17 12.05 o 1 6 3 249.29 253.71 6.46 o 2 6 3 351.85 372.50 10.76 o 3 6 3 424.17 431.55 14.01 o 4 6 3 137.66 128.23 9.82 o -4 7 3 21.94 22.85 6.63 o -3 7 3 167.42 171.54 8.20 o -2 7 3 302.23 308.17 8.33 o -1 7 3 806.96 840.75 25.02 o 0 7 3 2969.61 3117.93 90.00 o 1 7 3 823.59 846.88 20.38 o 2 7 3 299.25 301.77 8.94 o 3 7 3 141.12 145.53 7.10 o 4 7 3 19.98 24.81 6.89 o -4 8 3 31.56 32.62 7.39 o -3 8 3 392.08 409.04 15.57 o -2 8 3 26.27 26.13 3.35 o -1 8 3 186.94 191.60 6.79 o 0 8 3 1698.90 1745.70 50.76 o 1 8 3 141.51 148.38 5.48 o 2 8 3 38.61 39.26 3.81 o 3 8 3 383.27 395.97 15.53 o 4 8 3 21.29 15.12 7.00 o -3 9 3 96.20 93.53 7.44 o -2 9 3 167.20 171.54 6.49 o -1 9 3 155.16 157.54 6.91 o 0 9 3 1240.39 1263.36 37.13 o 1 9 3 152.72 150.79 6.03 o 2 9 3 141.17 141.80 7.04 o 3 9 3 68.50 64.99 7.72 o -3 10 3 196.96 194.35 10.41 o -2 10 3 1.06 -1.15 4.94 o -1 10 3 96.94 102.51 6.13 o 0 10 3 206.48 207.23 8.31 o 1 10 3 79.08 88.44 5.75 o 2 10 3 0.38 -0.46 4.38 o 3 10 3 193.27 191.29 12.89 o -2 11 3 131.10 132.11 8.94 o -1 11 3 21.72 24.86 4.91 o 0 11 3 289.36 307.73 11.16 o 1 11 3 19.76 22.22 4.31 o 2 11 3 129.21 131.24 7.78 o -1 12 3 17.10 17.33 6.04 o 0 12 3 5.77 4.18 4.67 o 1 12 3 18.54 15.76 5.16 o 0 0 4 4922.36 4020.19 116.29 o 1 0 4 1213.73 1104.14 37.68 o 2 0 4 9843.87 9626.22 188.89 o 3 0 4 979.90 965.63 24.65 o 4 0 4 5.30 2.66 3.14 o 5 0 4 56.01 54.10 5.81 o -5 1 4 106.76 121.85 8.25 o -4 1 4 52.05 51.97 4.55 o -3 1 4 1616.92 1549.72 34.08 o -2 1 4 680.12 654.83 13.61 o -1 1 4 425.93 408.24 8.65 o 0 1 4 5577.24 5899.98 112.24 o 1 1 4 609.13 517.74 26.41 o 2 1 4 824.74 752.76 17.19 o 3 1 4 1574.59 1473.92 38.66 o 4 1 4 44.15 43.75 4.28 o 5 1 4 113.88 127.93 8.07 o -5 2 4 93.30 98.82 8.04 o -4 2 4 59.18 62.13 5.07 o -3 2 4 513.14 502.86 14.71 o -2 2 4 3471.20 3511.33 100.04 o -1 2 4 535.46 545.53 10.67 o 0 2 4 5666.07 5738.71 108.23 o 1 2 4 493.53 499.89 10.41 o 2 2 4 3724.85 3837.19 80.08 o 3 2 4 431.95 446.25 12.98 o 4 2 4 62.38 67.65 4.96 o 5 2 4 83.61 92.66 6.90 o -5 3 4 164.22 167.15 10.50 o -4 3 4 62.83 62.20 5.37 o -3 3 4 1036.67 991.46 23.38 o -2 3 4 1279.58 1301.84 28.46 o -1 3 4 2840.36 3041.24 54.84 o 0 3 4 799.41 820.27 15.33 o 1 3 4 2729.34 2846.79 61.56 o 2 3 4 1374.60 1412.26 30.53 o 3 3 4 1017.27 994.42 23.90 o 4 3 4 80.62 85.46 6.50 o 5 3 4 169.62 177.44 9.90 o -5 4 4 93.37 107.91 8.78 o -4 4 4 198.86 193.27 11.50 o -3 4 4 342.91 359.78 9.73 o -2 4 4 564.78 591.08 13.27 o -1 4 4 1501.92 1558.61 31.80 o 0 4 4 3921.30 4032.18 79.12 o 1 4 4 1634.38 1674.47 31.81 o 2 4 4 631.55 650.67 15.43 o 3 4 4 282.15 298.85 8.68 o 4 4 4 222.03 227.95 11.52 o 5 4 4 98.94 107.47 10.47 o -5 5 4 106.28 102.93 9.09 o -4 5 4 167.83 169.78 10.69 o -3 5 4 502.84 500.61 15.75 o -2 5 4 784.65 795.22 18.88 o -1 5 4 686.47 744.89 15.84 o 0 5 4 53.60 44.12 2.30 o 1 5 4 618.26 670.54 17.57 o 2 5 4 760.80 761.42 19.25 o 3 5 4 508.19 509.49 15.76 o 4 5 4 195.36 197.27 11.22 o 5 5 4 103.38 109.67 12.40 o -4 6 4 157.94 158.67 10.62 o -3 6 4 278.61 279.50 11.49 o -2 6 4 417.72 414.04 9.98 o -1 6 4 1219.50 1266.10 31.51 o 0 6 4 1116.76 1181.98 30.81 o 1 6 4 1101.25 1145.87 31.34 o 2 6 4 443.55 438.46 11.11 o 3 6 4 285.99 289.21 10.01 o 4 6 4 167.11 158.27 10.81 o -4 7 4 214.65 219.83 13.08 o -3 7 4 76.41 75.52 6.41 o -2 7 4 468.93 483.67 12.12 o -1 7 4 181.76 170.47 10.42 o 0 7 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