#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104098.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_2104098_Fobs loop_ _publ_author_name 'Cox, Philip J.' 'Kechagias, Dimitrios' 'Kelly, Orla' _publ_section_title ; Conformations of substituted benzophenones ; _journal_coeditor_code WS5060 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 206 _journal_page_last 216 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.019 _cell_angle_gamma 90.000 _cell_length_a 24.4619 _cell_length_b 7.3737 _cell_length_c 12.3961 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file ws5060orla2sup4.hkl _[local]_cod_data_source_block orla2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' orla2 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 166.33 _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' '-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 4 0 0 375.30 305.25 16.58 o 6 0 0 2118.54 1975.11 47.18 o 8 0 0 284.56 250.49 15.07 o 10 0 0 12923.14 12838.90 236.83 o 12 0 0 2686.74 2893.59 70.89 o 14 0 0 1358.20 1403.30 40.15 o 16 0 0 205.68 221.43 23.65 o 18 0 0 164.47 136.30 16.34 o 20 0 0 5486.45 5984.95 143.36 o 22 0 0 2623.78 2728.44 100.59 o 24 0 0 267.96 233.26 32.82 o 26 0 0 17.17 14.27 39.78 o 28 0 0 17.38 0.00 27.57 o 1 1 0 12919.18 9569.42 1440.66 o 3 1 0 1104.12 813.49 83.76 o 5 1 0 6320.29 5563.02 69.11 o 7 1 0 1121.19 1050.96 23.86 o 9 1 0 2383.12 2199.20 37.98 o 11 1 0 9.48 14.76 8.35 o 13 1 0 199.10 213.25 13.16 o 15 1 0 167.27 216.82 10.67 o 17 1 0 3936.96 3951.26 69.38 o 19 1 0 6.64 32.83 10.07 o 21 1 0 1264.09 1385.71 44.79 o 23 1 0 71.16 53.48 15.35 o 25 1 0 132.29 134.09 20.85 o 27 1 0 549.28 524.68 42.70 o 0 2 0 1047.09 992.73 23.80 o 2 2 0 27467.60 24678.09 302.84 o 4 2 0 15014.06 13599.29 156.17 o 6 2 0 8.91 0.00 9.75 o 8 2 0 695.20 663.78 15.39 o 10 2 0 2099.13 2140.93 35.14 o 12 2 0 681.31 733.05 16.89 o 14 2 0 1496.33 1426.50 33.17 o 16 2 0 85.03 106.44 9.07 o 18 2 0 5629.43 5780.02 99.91 o 20 2 0 648.60 648.13 24.93 o 22 2 0 406.04 396.81 20.73 o 24 2 0 0.34 18.32 15.16 o 26 2 0 5.03 -9.53 23.33 o 28 2 0 26.14 7.97 27.48 o 1 3 0 1494.21 1482.09 26.76 o 3 3 0 1263.17 1320.16 25.30 o 5 3 0 38.12 84.73 10.96 o 7 3 0 1176.20 1212.67 24.36 o 9 3 0 392.19 428.63 10.58 o 11 3 0 846.59 789.00 17.11 o 13 3 0 228.47 200.15 8.79 o 15 3 0 71.55 98.06 9.64 o 17 3 0 80.38 71.27 9.64 o 19 3 0 46.69 34.39 12.31 o 21 3 0 807.81 805.33 30.60 o 23 3 0 145.44 147.27 18.17 o 25 3 0 0.08 -2.94 13.64 o 27 3 0 70.84 30.60 31.94 o 0 4 0 63.09 29.75 11.90 o 2 4 0 5898.18 5901.26 96.33 o 4 4 0 2278.13 2443.05 42.61 o 6 4 0 3.87 26.71 8.55 o 8 4 0 24.82 14.88 8.43 o 10 4 0 54.00 54.53 8.26 o 12 4 0 440.21 420.57 13.02 o 14 4 0 863.78 877.47 22.40 o 16 4 0 4312.67 4675.44 84.84 o 18 4 0 521.05 533.79 20.16 o 20 4 0 3.00 12.90 11.43 o 22 4 0 34.92 35.33 11.78 o 24 4 0 402.09 323.25 39.42 o 26 4 0 0.01 11.81 33.57 o 1 5 0 1140.31 1243.99 30.81 o 3 5 0 3152.48 3410.84 66.16 o 5 5 0 3.85 2.64 7.93 o 7 5 0 45.22 44.82 8.13 o 9 5 0 93.54 87.37 7.91 o 11 5 0 186.34 209.75 13.99 o 13 5 0 804.05 808.11 28.08 o 15 5 0 254.83 269.52 16.75 o 17 5 0 964.92 999.34 38.64 o 19 5 0 2.73 3.96 18.48 o 21 5 0 269.02 285.12 26.00 o 23 5 0 11.87 -6.79 35.15 o 0 6 0 2623.87 2845.12 97.97 o 2 6 0 808.08 849.21 28.35 o 4 6 0 11.13 2.53 7.82 o 6 6 0 115.54 113.52 10.86 o 8 6 0 779.10 817.65 27.26 o 10 6 0 142.33 153.67 15.04 o 12 6 0 284.92 298.49 20.20 o 14 6 0 110.15 133.27 25.20 o 16 6 0 35.59 67.30 63.59 o 18 6 0 99.51 101.92 35.41 o 20 6 0 893.85 991.37 73.58 o 22 6 0 297.67 284.51 56.95 o 1 7 0 397.32 417.57 21.14 o 3 7 0 176.64 166.68 16.62 o 5 7 0 434.92 435.12 20.16 o 7 7 0 184.03 197.65 13.95 o 9 7 0 0.24 26.05 11.99 o 11 7 0 18.11 23.53 16.50 o 13 7 0 97.96 85.19 18.41 o 15 7 0 142.43 119.22 34.72 o 17 7 0 238.42 345.60 63.74 o 19 7 0 82.33 77.98 57.02 o 0 8 0 98.95 68.73 30.59 o 2 8 0 84.48 76.36 13.60 o 4 8 0 0.71 7.91 14.41 o 6 8 0 4.78 2.94 13.62 o 8 8 0 225.54 179.84 34.78 o 10 8 0 94.48 85.18 34.69 o 12 8 0 44.57 49.82 44.65 o 14 8 0 46.02 31.74 41.27 o 1 9 0 44.97 33.54 28.16 o 3 9 0 48.03 45.41 28.14 o 5 9 0 32.98 38.91 31.09 o 7 9 0 0.82 -31.89 31.89 o 9 9 0 181.61 167.06 50.65 o -29 1 1 26.68 2.14 25.72 o -27 1 1 33.28 23.91 22.67 o -25 1 1 91.91 98.35 16.11 o -23 1 1 49.21 26.74 16.80 o -21 1 1 1089.72 1062.25 38.91 o -19 1 1 2471.91 2548.18 49.87 o -17 1 1 1499.07 1492.61 36.09 o -15 1 1 65.73 60.60 8.36 o -13 1 1 1233.27 1271.94 27.51 o -11 1 1 651.52 760.26 15.83 o -9 1 1 115.16 107.53 7.90 o -7 1 1 290.55 292.26 8.97 o -5 1 1 1189.43 1142.48 15.64 o -1 1 1 1574.71 1269.20 113.93 o 1 1 1 24301.02 18779.03 1823.84 o 3 1 1 16578.27 14600.86 165.42 o 5 1 1 273.98 278.52 7.46 o 7 1 1 565.01 584.84 15.71 o 9 1 1 152.84 239.75 10.32 o 11 1 1 3105.98 3065.11 48.65 o 13 1 1 114.34 117.74 8.51 o 15 1 1 80.87 81.41 9.08 o 17 1 1 1420.89 1528.11 36.13 o 19 1 1 2465.30 2565.08 59.69 o 21 1 1 101.71 81.05 14.42 o 23 1 1 226.58 227.68 23.32 o 25 1 1 11.56 82.34 27.30 o 27 1 1 0.70 -22.60 22.60 o -28 2 1 96.75 105.64 26.50 o -26 2 1 80.92 43.40 19.35 o -24 2 1 400.52 418.50 24.77 o -22 2 1 36.85 23.78 13.74 o -20 2 1 477.03 477.11 17.52 o -18 2 1 3900.77 4050.09 77.32 o -16 2 1 9141.40 9365.81 162.24 o -14 2 1 264.01 281.65 11.82 o -12 2 1 23.51 14.85 8.38 o -10 2 1 52.95 85.64 7.92 o -8 2 1 283.24 294.69 9.34 o -6 2 1 3866.77 3837.43 51.76 o -4 2 1 12099.48 10808.00 175.00 o -2 2 1 20661.59 19234.46 284.05 o 0 2 1 24400.79 21309.38 296.79 o 2 2 1 23792.85 21811.78 265.19 o 4 2 1 1171.65 1188.74 21.01 o 6 2 1 6468.05 6520.32 111.18 o 8 2 1 344.57 386.87 10.80 o 10 2 1 904.50 813.62 17.17 o 12 2 1 129.72 94.04 8.18 o 14 2 1 63.73 51.55 8.58 o 16 2 1 454.75 484.94 20.13 o 18 2 1 599.51 587.37 27.06 o 20 2 1 318.25 311.98 28.24 o 22 2 1 703.84 731.12 32.99 o 24 2 1 582.85 494.09 33.32 o 26 2 1 241.64 190.88 24.08 o -27 3 1 67.48 87.44 31.23 o -25 3 1 0.71 -0.03 15.82 o -23 3 1 30.50 13.12 13.08 o -21 3 1 3.13 7.27 9.85 o -19 3 1 0.65 13.49 9.62 o -17 3 1 4770.33 4905.60 82.88 o -15 3 1 6390.44 6635.83 94.20 o -13 3 1 77.58 64.07 8.09 o -11 3 1 31.45 20.82 8.39 o -9 3 1 482.42 467.82 9.62 o -7 3 1 5037.95 4951.79 76.89 o -5 3 1 525.76 501.10 10.52 o -3 3 1 191.38 199.99 8.41 o -1 3 1 368.47 389.87 15.90 o 1 3 1 7928.25 7810.53 104.56 o 3 3 1 39.76 29.75 8.41 o 5 3 1 8099.09 8135.01 109.66 o 7 3 1 1865.51 2015.97 39.31 o 9 3 1 295.09 301.61 9.58 o 11 3 1 959.42 969.08 19.36 o 13 3 1 882.54 866.09 21.62 o 15 3 1 271.07 228.30 13.69 o 17 3 1 191.68 191.09 24.99 o 19 3 1 83.42 95.69 14.83 o 21 3 1 936.49 968.20 34.10 o 23 3 1 713.19 857.09 42.59 o 25 3 1 64.76 94.91 21.59 o -26 4 1 35.69 28.76 32.42 o -24 4 1 155.89 144.61 24.06 o -22 4 1 189.94 203.02 19.66 o -20 4 1 39.94 53.58 10.56 o -18 4 1 12.37 18.89 9.43 o -16 4 1 3393.26 3662.22 57.55 o -14 4 1 22.70 26.05 7.48 o -12 4 1 164.60 149.33 10.34 o -10 4 1 2.75 8.89 13.19 o -8 4 1 507.48 462.26 11.84 o -6 4 1 4051.73 4249.47 82.93 o -4 4 1 88.80 96.02 8.41 o -2 4 1 128.40 123.60 8.41 o 0 4 1 32.79 18.53 7.94 o 2 4 1 5899.91 5896.80 83.52 o 4 4 1 3340.23 3415.30 52.07 o 6 4 1 574.26 584.36 18.46 o 8 4 1 30.53 26.84 8.43 o 10 4 1 225.01 234.46 15.72 o 12 4 1 1609.87 1581.17 38.47 o 14 4 1 3188.59 3360.36 84.85 o 16 4 1 102.30 96.64 9.23 o 18 4 1 78.42 61.54 9.57 o 20 4 1 38.75 38.36 14.96 o 22 4 1 45.59 34.73 16.72 o 24 4 1 750.43 892.65 64.27 o -25 5 1 35.38 61.62 47.72 o -23 5 1 224.76 173.41 36.45 o -21 5 1 46.86 31.76 25.17 o -19 5 1 103.33 119.00 16.19 o -17 5 1 65.05 44.50 13.71 o -15 5 1 579.63 599.05 23.84 o -13 5 1 516.01 523.11 19.93 o -11 5 1 41.85 40.82 9.32 o -9 5 1 201.18 182.52 9.66 o -7 5 1 849.80 918.52 21.72 o -5 5 1 369.31 383.31 10.72 o -3 5 1 0.40 0.00 8.41 o -1 5 1 884.35 929.25 23.43 o 1 5 1 285.83 263.85 16.65 o 3 5 1 11.54 7.13 7.52 o 5 5 1 777.97 887.18 30.19 o 7 5 1 368.49 351.70 13.56 o 9 5 1 499.15 519.20 18.22 o 11 5 1 246.80 247.89 14.65 o 13 5 1 13.01 18.20 10.04 o 15 5 1 4.92 -4.30 12.33 o 17 5 1 1564.05 1708.19 63.82 o 19 5 1 10.91 -5.26 12.15 o 21 5 1 103.46 105.62 20.29 o 23 5 1 0.21 -0.08 27.34 o -22 6 1 128.30 105.88 36.46 o -20 6 1 31.69 13.57 34.54 o -18 6 1 1.15 -15.08 25.51 o -16 6 1 132.21 114.71 17.17 o -14 6 1 34.98 8.53 22.57 o -12 6 1 4.07 1.82 10.33 o -10 6 1 363.59 369.56 14.59 o -8 6 1 419.84 424.25 18.37 o -6 6 1 8.93 -8.52 9.37 o -4 6 1 150.98 123.98 8.25 o -2 6 1 1427.88 1492.52 38.59 o 0 6 1 0.24 10.42 8.70 o 2 6 1 166.79 177.44 11.94 o 4 6 1 43.27 49.79 8.60 o 6 6 1 0.51 7.00 8.30 o 8 6 1 14.88 32.18 9.70 o 10 6 1 59.84 97.79 17.75 o 12 6 1 462.05 484.36 23.81 o 14 6 1 728.07 757.90 60.43 o 16 6 1 10.87 -21.86 26.96 o 18 6 1 234.10 208.67 44.55 o 20 6 1 281.91 390.67 60.73 o -19 7 1 1216.68 1364.69 89.22 o -17 7 1 19.36 -7.91 27.53 o -15 7 1 10.06 54.78 30.92 o -13 7 1 5.28 -17.84 23.83 o -11 7 1 120.92 126.09 16.69 o -9 7 1 743.90 780.96 33.88 o -7 7 1 1.16 12.57 8.52 o -5 7 1 14.21 17.31 8.95 o -3 7 1 0.01 11.91 12.74 o -1 7 1 763.69 772.32 30.53 o 1 7 1 966.16 1007.39 37.41 o 3 7 1 20.67 11.88 11.84 o 5 7 1 154.10 149.65 12.86 o 7 7 1 114.48 136.03 19.53 o 9 7 1 11.92 7.87 12.20 o 11 7 1 1218.65 1321.24 67.15 o 13 7 1 8.17 23.54 18.30 o 15 7 1 76.65 142.92 46.50 o 17 7 1 57.99 27.15 43.92 o -16 8 1 0.01 23.77 71.40 o -14 8 1 76.83 44.24 40.11 o -12 8 1 38.66 26.83 30.57 o -10 8 1 833.63 864.76 63.22 o -8 8 1 2.42 47.77 25.77 o -6 8 1 9.87 17.73 13.62 o -4 8 1 96.44 77.76 13.19 o -2 8 1 33.99 33.00 13.09 o 0 8 1 2.41 -2.19 14.49 o 2 8 1 183.46 151.95 22.51 o 4 8 1 1.04 0.00 13.66 o 6 8 1 4.25 -15.67 15.67 o 8 8 1 7.57 14.16 26.66 o 10 8 1 40.09 42.93 32.67 o 12 8 1 58.07 81.07 31.86 o 14 8 1 48.97 59.25 51.52 o -9 9 1 14.85 -26.04 44.74 o -7 9 1 64.67 76.70 29.13 o -5 9 1 8.94 -10.82 25.77 o -3 9 1 36.95 37.25 31.32 o -1 9 1 143.29 76.56 28.14 o 1 9 1 482.40 559.17 70.39 o 3 9 1 384.85 366.98 40.55 o 5 9 1 0.33 -5.50 43.70 o 7 9 1 133.39 95.58 44.74 o -30 0 2 39.19 57.36 39.78 o -28 0 2 7.50 -8.01 27.62 o -26 0 2 1.78 0.00 17.99 o -24 0 2 358.41 334.54 26.09 o -22 0 2 1711.99 1852.07 65.74 o -20 0 2 6424.48 6695.24 152.53 o -18 0 2 2271.93 2298.26 93.39 o -16 0 2 1258.82 1410.02 48.89 o -14 0 2 11976.70 12038.73 235.53 o -12 0 2 236.15 243.42 20.27 o -10 0 2 10401.89 10239.83 204.44 o -8 0 2 1048.18 921.33 27.61 o -6 0 2 58.59 100.32 13.96 o -4 0 2 8915.78 7910.44 223.77 o -2 0 2 3882.40 3257.32 372.35 o 0 0 2 1881.38 1689.84 161.98 o 2 0 2 5499.99 5016.73 99.00 o 4 0 2 710.20 535.31 14.95 o 6 0 2 12956.54 12033.84 228.74 o 8 0 2 11720.52 11890.93 231.19 o 10 0 2 407.42 377.48 23.44 o 12 0 2 310.33 427.03 37.34 o 14 0 2 575.03 539.96 25.61 o 16 0 2 2628.63 2576.87 70.62 o 18 0 2 1875.99 2054.60 65.11 o 20 0 2 3380.87 3627.18 107.75 o 22 0 2 1412.22 1430.47 76.68 o 24 0 2 302.95 319.48 38.51 o 26 0 2 3.19 -7.96 27.43 o -29 1 2 1.29 -15.36 24.61 o -27 1 2 46.70 60.65 17.16 o -25 1 2 67.60 83.23 16.81 o -23 1 2 0.02 -10.16 10.16 o -21 1 2 64.00 63.22 8.89 o -19 1 2 110.62 107.97 12.34 o -17 1 2 15.80 11.90 8.41 o -15 1 2 1679.40 1817.08 42.63 o -13 1 2 1237.96 1231.32 25.29 o -11 1 2 1425.51 1448.04 26.06 o -9 1 2 499.51 596.27 15.22 o -7 1 2 992.67 854.64 15.23 o -5 1 2 13983.50 12208.13 178.14 o -3 1 2 22198.08 19474.10 176.48 o -1 1 2 8345.70 7299.26 100.11 o 1 1 2 4830.64 4217.30 48.81 o 3 1 2 12485.53 11626.64 128.47 o 5 1 2 481.80 559.63 12.96 o 7 1 2 22411.74 22138.96 268.55 o 9 1 2 1359.78 1465.63 27.01 o 11 1 2 462.59 516.81 15.66 o 13 1 2 134.59 129.82 10.44 o 15 1 2 520.79 602.66 24.98 o 17 1 2 138.19 162.64 15.70 o 19 1 2 1726.08 1583.21 42.04 o 21 1 2 90.32 93.51 17.96 o 23 1 2 190.08 221.80 22.74 o 25 1 2 386.52 463.37 38.08 o -28 2 2 2.55 15.93 26.20 o -26 2 2 73.08 65.28 18.70 o -24 2 2 63.20 49.89 13.10 o -22 2 2 1082.36 1065.67 37.51 o -20 2 2 453.74 427.66 16.76 o -18 2 2 708.14 730.49 21.57 o -16 2 2 422.04 445.13 17.61 o -14 2 2 1932.00 1956.35 37.70 o -12 2 2 336.81 317.95 8.51 o -10 2 2 4621.15 4631.45 89.51 o -8 2 2 430.42 332.58 8.51 o -6 2 2 298.58 365.49 8.12 o -4 2 2 18242.90 16677.66 248.18 o -2 2 2 20562.78 18584.73 199.98 o 0 2 2 16837.96 15215.86 156.06 o 2 2 2 22329.72 20894.21 216.64 o 4 2 2 4060.66 4141.91 50.77 o 6 2 2 1097.60 1155.16 19.19 o 8 2 2 361.72 484.69 13.49 o 10 2 2 13.53 15.68 8.07 o 12 2 2 40.47 22.10 8.17 o 14 2 2 3.20 9.35 9.02 o 16 2 2 34.16 32.37 8.60 o 18 2 2 177.29 178.43 15.71 o 20 2 2 1209.88 1321.53 42.59 o 22 2 2 633.55 595.67 36.66 o 24 2 2 1801.54 1935.70 98.62 o 26 2 2 169.43 193.37 32.14 o -27 3 2 224.71 141.75 36.87 o -25 3 2 12.23 30.37 17.85 o -23 3 2 1.42 -11.81 11.81 o -21 3 2 118.24 111.39 14.30 o -19 3 2 253.13 246.84 13.57 o -17 3 2 4697.99 4717.79 84.82 o -15 3 2 0.72 16.71 8.25 o -13 3 2 249.16 254.15 11.19 o -11 3 2 17.41 17.83 8.93 o -9 3 2 1031.60 1165.96 26.49 o -7 3 2 4684.31 4415.08 69.13 o -5 3 2 833.50 927.31 15.78 o -3 3 2 376.87 388.78 9.01 o -1 3 2 542.15 534.36 11.95 o 1 3 2 1989.48 1908.98 43.32 o 3 3 2 2180.34 2135.45 31.64 o 5 3 2 24.05 7.12 7.50 o 7 3 2 69.60 56.41 7.40 o 9 3 2 26.06 24.80 7.37 o 11 3 2 8.04 14.90 7.76 o 13 3 2 269.32 226.92 12.08 o 15 3 2 11.68 2.80 8.19 o 17 3 2 87.69 86.04 14.12 o 19 3 2 187.20 180.21 14.24 o 21 3 2 310.86 294.35 29.44 o 23 3 2 73.94 62.63 17.37 o 25 3 2 0.04 11.35 17.48 o -26 4 2 433.58 353.07 40.35 o -24 4 2 11.58 -7.92 19.30 o -22 4 2 27.71 18.81 11.75 o -20 4 2 122.97 122.24 15.76 o -18 4 2 2953.32 3123.77 65.50 o -16 4 2 8.66 4.45 8.67 o -14 4 2 0.04 11.82 8.91 o -12 4 2 6.72 20.37 9.32 o -10 4 2 2.46 6.82 9.02 o -8 4 2 10.81 11.90 8.41 o -6 4 2 4412.06 4689.76 66.95 o -4 4 2 1122.23 1174.32 23.06 o -2 4 2 276.46 277.89 8.17 o 0 4 2 437.40 459.20 13.12 o 2 4 2 5356.98 5561.19 103.43 o 4 4 2 8390.56 8597.14 127.13 o 6 4 2 216.85 184.33 9.09 o 8 4 2 521.94 544.61 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