#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:04:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180820 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/51/2015140.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_2015140_Fobs loop_ _publ_author_name 'Harrison, William T. A.' 'Yathirajan, H. S.' 'Sarojini, B. K.' 'Narayana, B.' 'Anilkumar, H. G.' _publ_section_title ; Do C---H···O and C---H···\p interactions help to stabilize a non-centrosymmetric structure for racemic 2,3-dibromo-1,3-diphenylpropan-1-one? ; _journal_coeditor_code FG1880 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o728 _journal_page_last o730 _journal_volume 61 _journal_year 2005 _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 116.575 _cell_angle_gamma 90.000 _cell_length_a 20.6762 _cell_length_b 7.2443 _cell_length_c 10.3501 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file fg1880Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YATHI HSY-3 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.75 _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 1 1 -12 669.71 699.93 99.87 o 2 2 -12 413.73 285.98 107.55 o 4 2 -12 446.38 388.15 89.64 o 5 3 -12 167.14 -105.85 105.85 o 7 3 -12 1756.30 1781.00 170.77 o -3 1 -11 2504.92 2497.75 215.30 o -1 1 -11 2589.21 2924.75 205.52 o 1 1 -11 2017.37 2273.15 189.81 o 3 1 -11 131.70 67.02 67.44 o 17 1 -11 1686.72 1588.15 104.30 o 19 1 -11 10.93 18.85 21.29 o 21 1 -11 336.52 296.53 42.75 o 23 1 -11 490.11 474.80 48.80 o -2 2 -11 14.37 72.33 75.20 o 0 2 -11 199.46 239.69 105.71 o 2 2 -11 1461.14 1609.80 148.19 o 4 2 -11 1894.35 2079.42 176.13 o 6 2 -11 759.39 823.36 93.09 o 16 2 -11 105.77 127.30 15.22 o 18 2 -11 498.35 493.59 38.84 o 20 2 -11 830.08 827.91 57.85 o 22 2 -11 387.85 393.89 44.67 o -1 3 -11 79.24 -87.79 108.36 o 1 3 -11 616.41 660.02 99.87 o 3 3 -11 850.07 844.39 104.93 o 5 3 -11 489.31 556.26 94.68 o 7 3 -11 122.04 214.84 79.82 o 15 3 -11 122.40 97.00 16.80 o 17 3 -11 420.26 366.72 38.24 o 19 3 -11 140.55 190.02 48.66 o 21 3 -11 292.11 313.51 37.78 o 2 4 -11 2323.94 2202.62 224.24 o 4 4 -11 1974.77 2242.94 197.15 o 6 4 -11 522.25 572.92 120.08 o 8 4 -11 541.61 406.52 86.50 o 10 4 -11 1655.51 1536.27 145.20 o 12 4 -11 1537.89 1335.25 151.77 o 14 4 -11 293.67 350.11 48.00 o 16 4 -11 52.33 83.17 37.56 o 18 4 -11 1281.33 1116.65 70.77 o 7 5 -11 162.24 183.36 90.74 o 9 5 -11 422.84 526.62 98.66 o 11 5 -11 507.20 532.68 64.97 o 13 5 -11 570.70 520.73 54.17 o -6 0 -10 1459.17 1419.75 100.11 o -4 0 -10 462.41 653.32 76.66 o -2 0 -10 702.39 654.70 97.99 o 0 0 -10 4863.80 5106.25 329.32 o 16 0 -10 1059.98 914.64 99.07 o 18 0 -10 1877.05 1825.20 128.36 o 20 0 -10 1473.82 1530.24 108.63 o 22 0 -10 31.86 90.38 42.39 o 24 0 -10 150.53 52.05 66.11 o -5 1 -10 485.84 484.16 41.96 o -3 1 -10 1542.72 1578.67 78.11 o -1 1 -10 253.33 228.03 14.92 o 1 1 -10 217.06 169.52 63.39 o 3 1 -10 1070.41 1009.32 95.23 o 15 1 -10 567.66 506.58 32.53 o 17 1 -10 130.68 185.98 20.94 o 19 1 -10 1.43 24.11 20.58 o 21 1 -10 9.75 0.55 37.12 o 23 1 -10 117.20 135.14 50.25 o -6 2 -10 867.36 872.35 74.54 o -4 2 -10 550.55 522.49 59.11 o -2 2 -10 556.00 528.79 90.10 o 0 2 -10 2325.99 2248.80 216.15 o 2 2 -10 1721.66 1756.36 93.22 o 4 2 -10 340.67 409.06 72.07 o 6 2 -10 2119.31 2091.88 151.60 o 14 2 -10 271.97 278.75 29.04 o 16 2 -10 1047.07 974.66 55.54 o 18 2 -10 733.38 666.67 44.93 o 20 2 -10 572.18 582.91 50.57 o 22 2 -10 260.42 284.28 50.00 o 24 2 -10 188.66 226.33 48.16 o -5 3 -10 1540.61 915.32 182.71 o -3 3 -10 3258.49 3314.26 211.50 o -1 3 -10 1023.78 995.30 71.23 o 1 3 -10 150.43 106.73 18.39 o 3 3 -10 2427.34 2221.40 123.10 o 5 3 -10 3635.73 3674.18 254.45 o 7 3 -10 3144.10 3052.00 241.51 o 9 3 -10 360.77 445.43 28.30 o 11 3 -10 705.74 585.08 49.70 o 13 3 -10 1840.17 1648.48 98.19 o 15 3 -10 1492.40 1452.80 67.90 o 17 3 -10 200.79 228.14 33.82 o 19 3 -10 19.24 30.50 29.65 o 21 3 -10 479.42 341.97 41.93 o 23 3 -10 953.62 920.24 70.50 o -2 4 -10 1233.90 1415.23 97.36 o 0 4 -10 216.93 215.93 94.59 o 2 4 -10 94.66 78.43 26.73 o 4 4 -10 348.34 313.43 32.14 o 6 4 -10 1014.02 1030.61 69.34 o 8 4 -10 1163.13 1236.63 69.96 o 10 4 -10 242.93 191.47 28.59 o 12 4 -10 773.77 805.41 51.70 o 14 4 -10 1068.19 1284.81 68.39 o 16 4 -10 591.16 630.96 45.74 o 18 4 -10 126.53 186.61 52.57 o 20 4 -10 68.67 54.04 30.86 o 1 5 -10 1358.45 1195.03 112.17 o 3 5 -10 723.20 713.27 61.65 o 5 5 -10 1064.54 1087.72 137.01 o 7 5 -10 830.90 806.68 63.83 o 9 5 -10 500.33 498.37 51.96 o 11 5 -10 515.01 520.49 50.76 o 13 5 -10 1143.16 1122.51 68.96 o 15 5 -10 1112.20 1131.65 68.51 o 17 5 -10 458.51 499.36 43.06 o 6 6 -10 392.81 390.63 56.50 o 8 6 -10 869.77 819.46 93.31 o 10 6 -10 992.33 875.86 69.37 o 12 6 -10 120.26 167.95 42.16 o -9 1 -9 306.87 303.29 33.87 o -7 1 -9 2887.81 2939.31 156.13 o -5 1 -9 6133.42 6521.17 322.97 o -3 1 -9 1881.55 1995.90 99.34 o -1 1 -9 533.71 575.74 30.73 o 1 1 -9 2605.06 2545.73 159.12 o 3 1 -9 3630.07 3991.63 234.20 o 5 1 -9 4918.87 5106.08 282.69 o 11 1 -9 5214.32 4595.19 347.90 o 13 1 -9 2976.54 2971.02 114.91 o 15 1 -9 1802.32 1908.30 85.01 o 17 1 -9 2000.00 1996.37 105.93 o 19 1 -9 1297.70 1133.03 88.94 o 21 1 -9 2534.35 2667.94 136.93 o 23 1 -9 710.84 940.25 65.53 o 25 1 -9 378.42 449.54 67.26 o -8 2 -9 1617.58 1489.05 137.94 o -6 2 -9 252.44 227.65 41.66 o -4 2 -9 167.36 191.38 38.05 o -2 2 -9 2019.64 1884.76 99.44 o 0 2 -9 5590.69 5500.58 217.92 o 2 2 -9 1532.73 1453.34 62.04 o 4 2 -9 1234.58 1215.00 63.93 o 6 2 -9 3436.26 3359.10 208.40 o 8 2 -9 3151.36 3151.20 217.12 o 10 2 -9 3135.95 3214.75 243.39 o 12 2 -9 231.29 230.37 19.49 o 14 2 -9 1741.02 1753.72 63.84 o 16 2 -9 3019.58 2954.62 135.50 o 18 2 -9 1849.18 1932.07 102.76 o 20 2 -9 382.43 478.39 44.08 o 22 2 -9 239.28 219.39 50.14 o 24 2 -9 214.66 228.94 79.23 o -7 3 -9 262.72 261.44 41.68 o -5 3 -9 675.58 619.16 64.74 o -3 3 -9 369.38 318.18 43.94 o -1 3 -9 1052.32 978.16 80.73 o 1 3 -9 431.08 424.06 28.25 o 3 3 -9 36.10 59.37 14.46 o 5 3 -9 2039.31 1899.82 71.41 o 9 3 -9 388.25 461.51 39.52 o 11 3 -9 496.20 509.97 30.05 o 13 3 -9 1303.17 1181.99 44.55 o 15 3 -9 1204.49 1293.03 48.21 o 17 3 -9 310.65 320.20 35.15 o 19 3 -9 477.01 381.55 37.12 o 21 3 -9 697.73 547.72 47.62 o 23 3 -9 304.95 188.07 55.34 o -6 4 -9 131.30 101.92 104.80 o -4 4 -9 645.76 677.45 60.90 o -2 4 -9 3068.50 3087.83 177.77 o 0 4 -9 3333.75 3681.68 399.01 o 4 4 -9 633.92 561.18 41.86 o 6 4 -9 3796.97 3830.81 139.24 o 8 4 -9 2676.35 2595.11 95.04 o 10 4 -9 1138.01 1181.10 47.50 o 12 4 -9 635.74 612.15 34.23 o 14 4 -9 1887.09 1766.63 77.72 o 16 4 -9 1841.61 1658.71 71.31 o 18 4 -9 838.83 892.61 57.89 o 20 4 -9 440.54 473.19 50.77 o 22 4 -9 599.78 565.07 53.72 o -3 5 -9 940.07 878.72 87.21 o -1 5 -9 846.80 777.41 63.01 o 1 5 -9 853.30 848.73 83.33 o 3 5 -9 881.61 838.32 60.10 o 5 5 -9 1362.13 1234.59 74.18 o 7 5 -9 491.49 531.88 66.76 o 9 5 -9 585.39 695.87 48.73 o 11 5 -9 2308.73 2420.37 109.05 o 13 5 -9 248.52 274.81 33.76 o 15 5 -9 478.82 510.99 60.50 o 17 5 -9 458.70 518.74 47.32 o 19 5 -9 181.92 260.63 46.59 o 0 6 -9 478.47 369.58 126.76 o 2 6 -9 781.96 733.01 97.92 o 4 6 -9 2002.28 2223.65 133.67 o 6 6 -9 1235.89 1394.16 88.15 o 8 6 -9 1006.81 854.93 63.95 o 10 6 -9 1277.32 1347.94 140.74 o 12 6 -9 1496.81 1716.76 87.74 o 14 6 -9 733.58 934.61 73.47 o 16 6 -9 618.29 592.37 59.09 o -12 0 -8 2600.97 2605.36 200.84 o -10 0 -8 4227.47 4184.56 246.25 o -8 0 -8 470.78 467.70 45.33 o -6 0 -8 703.08 701.82 53.98 o -4 0 -8 8285.25 8403.64 281.90 o -2 0 -8 14917.63 15057.43 587.54 o 0 0 -8 12695.66 12353.35 403.74 o 2 0 -8 1724.17 1699.69 126.92 o 10 0 -8 807.32 684.33 46.56 o 12 0 -8 4917.44 4994.57 319.53 o 14 0 -8 6366.25 6316.38 265.19 o 16 0 -8 5291.77 5243.49 232.97 o 20 0 -8 1469.30 1220.30 105.56 o 22 0 -8 1494.02 1254.62 132.58 o 24 0 -8 2175.73 2229.59 176.09 o 26 0 -8 753.48 838.07 105.55 o -11 1 -8 70.57 36.51 36.34 o -9 1 -8 682.80 611.14 47.08 o -7 1 -8 932.38 996.81 50.31 o -5 1 -8 817.28 847.61 34.99 o -3 1 -8 695.23 687.11 29.03 o 1 1 -8 2804.75 2759.97 73.85 o 3 1 -8 1065.26 1043.64 75.22 o 5 1 -8 41.78 17.49 46.17 o 11 1 -8 659.22 603.36 26.45 o 13 1 -8 350.56 317.55 25.60 o 15 1 -8 557.46 524.56 25.01 o 17 1 -8 235.44 228.93 26.86 o 19 1 -8 1.82 5.52 41.90 o 21 1 -8 398.44 440.99 50.06 o 23 1 -8 34.84 45.67 42.98 o 25 1 -8 119.53 81.43 50.43 o -10 2 -8 1334.30 1304.48 95.44 o -8 2 -8 457.23 371.42 52.80 o -6 2 -8 989.66 1006.15 67.88 o -4 2 -8 3122.90 3205.94 101.01 o -2 2 -8 3112.49 3230.66 98.02 o 0 2 -8 3385.76 3366.52 148.35 o 2 2 -8 1411.37 1425.51 56.19 o 4 2 -8 7168.72 7316.81 214.61 o 6 2 -8 3334.55 3299.62 144.03 o 8 2 -8 2246.51 2346.74 89.42 o 10 2 -8 1288.97 1426.02 54.38 o 12 2 -8 1340.84 1374.81 45.51 o 16 2 -8 1056.61 1026.01 49.32 o 18 2 -8 113.44 135.71 31.89 o 20 2 -8 1324.11 1385.50 98.29 o 24 2 -8 351.83 354.33 60.21 o -9 3 -8 1553.77 1634.38 174.98 o -7 3 -8 4350.59 4591.89 234.29 o -5 3 -8 3449.11 3572.43 167.47 o -3 3 -8 444.17 379.59 27.78 o -1 3 -8 1593.40 1625.58 60.53 o 1 3 -8 8244.39 8570.30 238.26 o 3 3 -8 6624.70 6376.55 250.74 o 5 3 -8 1471.76 1487.09 59.67 o 7 3 -8 245.27 245.68 19.19 o 9 3 -8 5081.02 5174.74 146.62 o 11 3 -8 3603.99 3542.24 110.93 o 13 3 -8 1149.97 1094.31 37.86 o 15 3 -8 326.88 304.26 24.02 o 17 3 -8 2375.67 2287.12 105.66 o 19 3 -8 1601.33 1633.14 89.29 o 21 3 -8 1117.90 1321.33 103.62 o 23 3 -8 35.88 77.69 46.40 o -8 4 -8 667.06 728.02 66.86 o -6 4 -8 1760.70 1864.90 147.84 o -4 4 -8 1028.35 1104.17 78.17 o -2 4 -8 405.68 363.59 108.74 o 0 4 -8 1119.78 975.18 43.63 o 2 4 -8 2983.42 2952.09 98.47 o 4 4 -8 594.47 610.68 31.32 o 6 4 -8 927.91 964.74 45.21 o 8 4 -8 3315.55 3494.52 96.23 o 10 4 -8 3528.07 3654.42 100.94 o 12 4 -8 1209.12 1298.34 47.92 o 14 4 -8 213.89 280.41 22.58 o 16 4 -8 128.79 178.24 31.46 o 18 4 -8 517.67 591.98 52.38 o 20 4 -8 486.75 484.71 52.67 o 22 4 -8 489.73 570.09 54.91 o -7 5 -8 1997.39 2172.68 234.41 o -5 5 -8 1257.80 1338.37 100.48 o -3 5 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-11 1 -7 2888.17 2639.55 125.18 o -9 1 -7 4158.20 4212.28 175.05 o -7 1 -7 4239.79 4234.63 125.98 o -5 1 -7 77.90 76.95 14.20 o -3 1 -7 2943.47 3027.38 79.03 o -1 1 -7 10296.01 10693.48 353.37 o 1 1 -7 5322.74 5235.23 144.31 o 3 1 -7 2819.17 2740.11 117.62 o 5 1 -7 872.94 1023.55 75.42 o 9 1 -7 11932.12 11832.24 342.08 o 11 1 -7 4950.66 4939.73 143.94 o 13 1 -7 1603.50 1786.93 44.83 o 15 1 -7 8892.13 9158.66 237.28 o 17 1 -7 2359.79 2228.52 82.22 o 19 1 -7 4533.88 4888.38 244.87 o 21 1 -7 230.08 286.50 40.10 o 23 1 -7 653.81 626.11 109.95 o 25 1 -7 984.45 929.27 79.16 o -12 2 -7 2594.95 2619.89 168.72 o -10 2 -7 862.16 870.02 91.60 o -8 2 -7 896.58 864.33 46.84 o -6 2 -7 3503.07 3439.62 111.46 o -4 2 -7 6327.94 6467.39 198.38 o -2 2 -7 4632.45 4578.04 128.28 o 0 2 -7 2377.60 2284.18 77.48 o 2 2 -7 3464.56 3575.57 267.53 o 4 2 -7 14681.71 14625.17 459.41 o 6 2 -7 4771.69 4836.74 152.71 o 8 2 -7 1115.15 1137.12 34.19 o 10 2 -7 3174.22 3335.90 77.48 o 12 2 -7 6872.21 6981.77 201.25 o 14 2 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1445.67 1493.89 37.25 o 10 4 -7 2020.94 2007.96 51.36 o 12 4 -7 3674.31 3438.93 117.69 o 14 4 -7 2714.81 2711.23 100.35 o 16 4 -7 825.46 864.68 49.06 o 18 4 -7 616.03 613.87 62.71 o 20 4 -7 1210.85 1059.23 73.42 o 22 4 -7 779.88 663.84 62.69 o 24 4 -7 421.60 495.24 73.10 o -9 5 -7 946.64 1045.13 178.33 o -7 5 -7 2323.41 2317.20 171.00 o -5 5 -7 1196.06 1177.72 99.36 o -3 5 -7 1169.36 1179.34 74.76 o -1 5 -7 1736.29 1661.41 67.04 o 1 5 -7 2234.74 2116.32 85.22 o 3 5 -7 1432.82 1500.09 49.05 o 5 5 -7 3040.80 3185.57 88.63 o 7 5 -7 2144.98 2269.85 62.05 o 9 5 -7 1248.47 1219.93 41.35 o 11 5 -7 678.04 668.45 28.08 o 13 5 -7 1184.68 1383.16 58.12 o 15 5 -7 1216.04 1248.24 54.02 o 17 5 -7 237.83 218.35 44.64 o 19 5 -7 1033.91 1048.76 84.85 o 21 5 -7 336.45 392.76 53.73 o -6 6 -7 636.05 662.36 75.01 o -4 6 -7 576.02 646.89 71.80 o -2 6 -7 1786.13 1751.03 105.38 o 0 6 -7 3365.05 3295.17 178.60 o 2 6 -7 2063.47 2038.97 102.47 o 4 6 -7 471.42 417.92 34.38 o 6 6 -7 382.18 344.44 35.88 o 8 6 -7 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