#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/87/2228788.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_2228788_Fobs loop_ _publ_author_name 'Zeng, Yun-Xiu' 'Xu, Zhi-Guang' 'Zhan, Qing-Guang' 'Liu, Hai-Yang' _publ_section_title ; Dibenzyl sulfoxide ; _journal_coeditor_code JH2245 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o177 _journal_volume 67 _journal_year 2011 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.8823 _cell_length_b 53.1499 _cell_length_c 10.2327 _exptl_crystal_F_000 3904.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file jh2245Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1321.49 _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' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' 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 7 27 -11 43.00 102.74 235.46 o 5 29 -11 231.83 357.47 271.85 o 7 29 -11 94.23 36.39 235.46 o 5 31 -11 98.27 333.92 250.44 o 7 31 -11 124.31 194.79 267.56 o 3 33 -11 57.34 141.27 248.30 o 5 33 -11 148.76 -77.06 237.60 o 7 33 -11 31.25 -102.74 235.46 o 3 35 -11 14.39 173.38 261.14 o 5 35 -11 129.84 288.97 271.85 o 7 35 -11 12.98 122.01 269.71 o 1 37 -11 160.77 220.47 269.71 o 3 37 -11 3.98 139.13 263.28 o 5 37 -11 238.20 494.46 318.94 o 1 39 -11 55.77 55.65 273.99 o 3 39 -11 4.91 177.66 259.00 o 1 41 -11 57.75 214.78 206.93 o 6 18 -10 175.39 428.10 226.89 o 4 20 -10 15.07 104.89 177.66 o 6 20 -10 291.80 38.53 194.79 o 4 22 -10 9.26 -92.04 175.52 o 6 22 -10 351.26 288.97 220.47 o 2 24 -10 249.74 451.65 229.04 o 4 24 -10 28.91 -107.03 181.94 o 6 24 -10 1071.47 1104.51 286.83 o 0 26 -10 13.18 -98.46 192.65 o 2 26 -10 4264.31 4251.07 445.23 o 4 26 -10 12.99 -115.59 192.65 o 6 26 -10 2032.80 1757.37 338.20 o 8 26 -10 6.83 -199.07 201.21 o 2 28 -10 297.90 366.03 235.46 o 4 28 -10 2.49 179.80 222.61 o 6 28 -10 1162.30 1166.58 321.08 o 8 28 -10 1.19 119.87 239.74 o 0 30 -10 6.69 -66.36 209.77 o 2 30 -10 3473.17 3636.62 305.74 o 4 30 -10 1.21 -130.57 203.35 o 6 30 -10 2093.18 1748.80 351.05 o 8 30 -10 2.92 -192.65 192.65 o 2 32 -10 342.95 476.40 298.60 o 4 32 -10 4.27 36.39 226.89 o 6 32 -10 682.56 832.66 299.67 o 8 32 -10 0.23 166.96 263.28 o 0 34 -10 0.25 21.41 235.46 o 2 34 -10 5244.02 6027.19 395.78 o 4 34 -10 2.18 -102.08 157.73 o 6 34 -10 1454.32 1432.01 344.62 o 8 34 -10 0.60 -201.21 201.21 o 2 36 -10 130.64 465.68 194.45 o 4 36 -10 0.97 -0.51 170.71 o 6 36 -10 870.13 982.50 323.22 o 8 36 -10 1.14 79.20 229.04 o 0 38 -10 1.57 224.75 263.28 o 2 38 -10 697.65 765.55 216.53 o 4 38 -10 0.10 144.07 179.12 o 6 38 -10 332.81 160.37 191.94 o 8 38 -10 1.00 -224.75 224.75 o 2 40 -10 9.25 138.53 172.53 o 4 40 -10 0.26 -60.41 165.48 o 6 40 -10 114.29 147.53 326.43 o 0 42 -10 0.17 -79.20 237.60 o 2 42 -10 482.53 871.20 237.50 o 4 42 -10 0.03 -67.43 184.66 o 6 42 -10 173.71 331.78 312.52 o 2 44 -10 143.53 501.19 219.35 o 4 44 -10 1.48 42.81 293.25 o 6 44 -10 635.65 612.19 344.62 o 3 11 -9 901.63 687.11 194.79 o 3 13 -9 884.70 721.35 199.07 o 5 13 -9 270.77 218.33 173.38 o 1 15 -9 1076.42 1117.35 224.75 o 3 15 -9 846.14 1113.07 233.32 o 5 15 -9 1724.08 2170.49 301.81 o 1 17 -9 1295.09 1123.77 237.60 o 3 17 -9 574.74 616.47 207.63 o 5 17 -9 2779.53 3240.74 359.61 o 1 19 -9 757.85 812.63 156.61 o 3 19 -9 1453.75 1656.76 271.85 o 5 19 -9 1315.05 1399.90 276.13 o 7 19 -9 2638.59 2504.41 342.48 o 1 21 -9 593.49 391.01 157.33 o 3 21 -9 1903.55 2052.47 211.32 o 5 21 -9 244.36 68.50 179.80 o 7 21 -9 1596.69 1468.40 293.25 o 1 23 -9 493.28 355.12 141.89 o 3 23 -9 1222.06 1229.58 183.89 o 5 23 -9 0.93 17.12 171.24 o 7 23 -9 227.68 408.84 224.75 o 1 25 -9 263.88 43.96 150.91 o 3 25 -9 703.52 880.00 173.57 o 5 25 -9 65.18 181.35 150.91 o 7 25 -9 258.59 -34.25 179.80 o 1 27 -9 260.03 11.47 219.40 o 3 27 -9 710.82 489.74 153.62 o 5 27 -9 259.41 200.33 147.43 o 7 27 -9 991.34 1025.31 280.41 o 1 29 -9 159.83 184.26 146.79 o 3 29 -9 392.71 155.16 145.07 o 5 29 -9 428.83 367.42 266.49 o 7 29 -9 1441.30 1286.25 213.27 o 9 29 -9 4.05 203.35 229.04 o 1 31 -9 208.32 207.63 146.82 o 3 31 -9 420.43 391.29 168.51 o 5 31 -9 427.59 595.87 179.94 o 7 31 -9 1669.74 1847.08 239.75 o 9 31 -9 2.88 342.48 229.04 o 1 33 -9 147.73 70.59 142.06 o 3 33 -9 391.73 279.74 169.44 o 5 33 -9 180.96 120.11 154.36 o 7 33 -9 982.40 643.19 295.39 o 9 33 -9 0.19 123.56 164.96 o 1 35 -9 351.35 298.25 221.54 o 3 35 -9 707.35 980.99 206.57 o 5 35 -9 78.45 -117.33 144.07 o 7 35 -9 517.05 526.82 324.29 o 9 35 -9 0.13 -32.09 170.17 o 1 37 -9 97.73 17.20 153.35 o 3 37 -9 402.85 346.68 181.33 o 5 37 -9 4.91 138.52 162.47 o 7 37 -9 320.54 15.06 169.20 o 9 37 -9 0.23 -0.02 166.16 o 11 37 -9 95.44 -49.23 261.14 o 1 39 -9 72.32 -39.27 161.19 o 3 39 -9 431.31 408.22 402.42 o 5 39 -9 4.78 93.11 169.52 o 7 39 -9 512.74 433.27 187.03 o 9 39 -9 9.02 51.07 174.04 o 11 39 -9 211.42 468.77 308.23 o 1 41 -9 52.66 137.47 170.15 o 3 41 -9 376.12 72.41 177.07 o 5 41 -9 1.26 57.79 166.38 o 7 41 -9 688.03 700.99 230.11 o 9 41 -9 0.53 10.65 180.04 o 11 41 -9 354.04 284.69 303.95 o 1 43 -9 52.53 152.66 179.24 o 3 43 -9 358.17 256.11 191.43 o 5 43 -9 8.49 90.76 185.37 o 7 43 -9 676.86 765.84 235.57 o 9 43 -9 2.45 342.48 301.81 o 1 45 -9 16.96 243.44 188.44 o 3 45 -9 345.47 238.30 197.52 o 5 45 -9 16.43 51.89 187.03 o 7 45 -9 561.00 306.09 301.81 o 1 47 -9 55.46 81.32 202.02 o 3 47 -9 290.75 491.89 232.24 o 5 47 -9 25.71 76.61 223.68 o 7 47 -9 355.74 464.49 336.06 o 1 49 -9 57.65 246.63 216.68 o 3 49 -9 77.75 -10.70 291.11 o 2 4 -8 14.26 -55.65 117.73 o 2 6 -8 3.03 -102.74 113.45 o 0 8 -8 18930.54 21781.92 879.75 o 2 8 -8 27.18 34.25 136.99 o 4 8 -8 21464.36 23400.15 982.50 o 2 10 -8 0.15 -39.28 94.46 o 4 10 -8 2566.24 2870.44 301.81 o 0 12 -8 33035.63 36410.22 1374.21 o 2 12 -8 64.98 -22.87 98.24 o 4 12 -8 25087.91 26700.83 1113.07 o 2 14 -8 16.56 22.18 102.16 o 4 14 -8 9075.25 10131.50 748.11 o 6 14 -8 26.29 -107.03 139.13 o 0 16 -8 33055.10 38300.29 1494.08 o 2 16 -8 23.66 80.27 101.41 o 4 16 -8 9359.57 9523.32 389.79 o 6 16 -8 10.40 77.06 156.26 o 2 18 -8 17.49 21.02 149.84 o 4 18 -8 4302.86 4728.29 271.43 o 6 18 -8 17.25 -45.03 102.89 o 0 20 -8 1884.60 2131.96 276.13 o 2 20 -8 30.43 -0.61 105.66 o 4 20 -8 1256.98 1145.46 166.38 o 6 20 -8 4.09 -105.19 105.19 o 8 20 -8 343.81 310.12 198.00 o 2 22 -8 5.99 28.81 107.34 o 4 22 -8 130.69 429.42 134.95 o 6 22 -8 6.15 -61.16 105.92 o 8 22 -8 1024.24 759.55 392.79 o 0 24 -8 8619.92 8564.21 541.55 o 2 24 -8 19.46 180.03 156.26 o 4 24 -8 9433.09 10637.19 441.77 o 6 24 -8 16.12 -58.62 114.27 o 8 24 -8 846.81 724.75 166.16 o 10 24 -8 2.87 -136.99 171.24 o 2 26 -8 9.43 -95.51 114.76 o 4 26 -8 1378.68 1417.07 191.25 o 6 26 -8 5.38 114.76 136.22 o 8 26 -8 4325.78 5454.31 319.10 o 10 26 -8 18.83 218.33 214.05 o 0 28 -8 8388.01 8016.24 545.83 o 2 28 -8 11.98 -53.57 119.46 o 4 28 -8 7855.38 8143.59 398.06 o 6 28 -8 3.24 91.37 134.07 o 8 28 -8 4980.83 5967.43 345.43 o 10 28 -8 14.61 -87.76 186.23 o 12 28 -8 1596.60 1950.01 342.48 o 2 30 -8 6.16 26.76 125.63 o 4 30 -8 4177.80 4623.90 310.24 o 6 30 -8 2.63 162.72 150.91 o 8 30 -8 4221.55 3993.08 306.43 o 10 30 -8 0.32 -130.92 130.92 o 12 30 -8 1114.78 768.45 282.55 o 0 32 -8 9257.25 9388.31 618.61 o 2 32 -8 0.95 -85.58 129.35 o 4 32 -8 6701.49 6581.88 370.59 o 6 32 -8 0.86 -44.32 225.82 o 8 32 -8 2198.83 2709.58 270.78 o 10 32 -8 5.67 69.45 299.67 o 12 32 -8 308.70 151.98 252.58 o 2 34 -8 2.57 -18.91 196.93 o 4 34 -8 2786.44 3154.64 277.49 o 6 34 -8 2.11 -100.72 135.31 o 8 34 -8 3428.07 3655.32 307.21 o 10 34 -8 7.43 32.70 153.35 o 12 34 -8 1718.20 721.35 295.39 o 14 34 -8 0.13 -87.76 250.44 o 0 36 -8 5642.37 5897.13 509.44 o 2 36 -8 1.33 20.46 130.92 o 4 36 -8 4208.77 5093.57 348.08 o 6 36 -8 4.33 -104.89 143.79 o 8 36 -8 827.26 1203.10 215.01 o 10 36 -8 7.67 120.88 232.25 o 12 36 -8 277.30 614.33 288.97 o 14 36 -8 1.14 -239.74 239.74 o 2 38 -8 0.31 35.82 217.26 o 4 38 -8 989.85 1160.75 217.70 o 6 38 -8 4.22 21.68 154.36 o 8 38 -8 1723.81 1798.35 250.33 o 10 38 -8 7.27 -53.25 157.22 o 12 38 -8 512.44 522.29 291.11 o 14 38 -8 1.59 -248.30 248.30 o 0 40 -8 566.98 811.26 273.99 o 2 40 -8 13.87 600.41 317.87 o 4 40 -8 933.87 1205.83 226.09 o 6 40 -8 0.26 187.36 169.16 o 8 40 -8 571.08 483.55 190.64 o 10 40 -8 0.31 -142.28 245.09 o 12 40 -8 15.53 12.84 248.30 o 2 42 -8 0.13 -26.68 145.58 o 4 42 -8 275.20 222.44 284.69 o 6 42 -8 2.00 35.32 171.03 o 8 42 -8 896.55 1359.03 245.95 o 10 42 -8 0.36 -65.67 184.08 o 12 42 -8 298.38 130.57 286.83 o 0 44 -8 3476.37 3315.66 443.09 o 2 44 -8 13.25 -149.84 149.84 o 4 44 -8 2960.09 3516.81 331.46 o 6 44 -8 0.76 37.62 179.24 o 8 44 -8 696.38 590.41 270.78 o 10 44 -8 2.17 40.67 256.86 o 2 46 -8 2.95 -42.72 318.94 o 4 46 -8 1500.51 1820.77 524.43 o 6 46 -8 5.60 -55.37 193.72 o 8 46 -8 2175.73 2425.80 316.80 o 10 46 -8 1.67 36.39 256.86 o 0 48 -8 4834.70 5192.90 567.24 o 2 48 -8 1.85 -118.78 179.24 o 4 48 -8 2964.68 2548.13 314.06 o 6 48 -8 1.65 43.32 190.06 o 8 48 -8 1171.12 1778.77 406.70 o 2 50 -8 2.21 74.20 224.75 o 4 50 -8 869.94 1124.98 265.42 o 6 50 -8 4.87 70.77 193.67 o 0 52 -8 1161.34 1637.50 406.70 o 2 52 -8 2.78 -81.10 185.04 o 4 52 -8 1084.65 830.52 355.33 o 1 1 -7 2163.58 2121.14 113.52 o 1 3 -7 1047.10 1264.45 119.57 o 3 3 -7 1773.65 1665.32 203.35 o 1 5 -7 416.71 436.58 94.52 o 3 5 -7 1708.65 1767.25 140.54 o 1 7 -7 974.45 1108.87 120.26 o 3 7 -7 1530.04 1404.01 141.27 o 5 7 -7 4289.31 4300.30 297.53 o 1 9 -7 2176.12 2573.79 174.06 o 3 9 -7 698.04 744.40 117.73 o 5 9 -7 2823.56 2917.80 265.42 o 7 9 -7 17.44 -44.95 117.73 o 1 11 -7 2054.78 2408.99 172.90 o 3 11 -7 656.32 699.50 115.72 o 5 11 -7 1579.83 1339.26 147.75 o 7 11 -7 21.54 12.84 126.29 o 1 13 -7 374.93 467.77 166.96 o 3 13 -7 1306.48 1252.45 141.37 o 5 13 -7 1087.10 1246.24 142.55 o 7 13 -7 0.38 -122.01 122.01 o 9 13 -7 2887.72 1988.54 246.16 o 1 15 -7 1079.70 1101.55 140.66 o 3 15 -7 874.70 697.11 123.29 o 5 15 -7 851.91 539.35 193.72 o 7 15 -7 1.16 -83.48 112.38 o 9 15 -7 3491.22 3283.56 310.38 o 1 17 -7 1935.00 1651.47 165.73 o 3 17 -7 557.98 632.21 119.75 o 5 17 -7 573.00 591.32 126.05 o 7 17 -7 4.91 -45.28 99.06 o 9 17 -7 3778.97 3583.23 329.64 o 11 17 -7 2368.68 2731.30 303.95 o 1 19 -7 886.19 726.99 220.47 o 3 19 -7 954.24 850.75 218.33 o 5 19 -7 303.68 278.77 114.91 o 7 19 -7 6.74 -41.50 101.10 o 9 19 -7 2313.67 2087.01 278.27 o 11 19 -7 1273.49 1487.66 252.58 o 13 19 -7 120.35 331.78 201.21 o 1 21 -7 877.77 803.81 139.25 o 3 21 -7 1205.10 827.43 139.85 o 5 21 -7 661.81 487.35 127.89 o 7 21 -7 1.87 60.29 108.02 o 9 21 -7 470.99 280.41 179.80 o 11 21 -7 212.90 477.34 205.49 o 13 21 -7 405.56 325.36 205.49 o 1 23 -7 1418.86 1444.68 169.50 o 3 23 -7 1301.77 900.39 148.62 o 5 23 -7 42.06 257.37 116.42 o 7 23 -7 0.88 -12.08 108.21 o 9 23 -7 117.23 157.74 128.63 o 11 23 -7 15.48 -130.57 156.26 o 13 23 -7 300.79 139.13 207.63 o 1 25 -7 640.47 671.60 143.69 o 3 25 -7 1638.98 1485.67 183.01 o 5 25 -7 867.20 961.82 249.37 o 7 25 -7 0.37 -43.29 111.18 o 9 25 -7 990.19 1113.11 408.84 o 11 25 -7 63.46 205.49 194.79 o 13 25 -7 364.61 188.37 203.35 o 15 25 -7 25.07 194.79 226.89 o 1 27 -7 199.61 1086.83 779.15 o 3 27 -7 1087.91 798.55 174.45 o 5 27 -7 883.30 854.67 164.22 o 7 27 -7 2.44 60.90 139.13 o 9 27 -7 1787.60 1878.81 219.22 o 11 27 -7 218.24 164.82 203.35 o 13 27 -7 465.67 348.90 226.89 o 15 27 -7 108.01 -36.39 220.47 o 1 29 -7 80.46 21.03 111.51 o 3 29 -7 260.43 118.34 127.57 o 5 29 -7 1428.75 1807.26 208.08 o 7 29 -7 1.94 -53.25 127.11 o 9 29 -7 2887.69 2844.02 259.42 o 11 29 -7 595.68 657.14 246.16 o 13 29 -7 321.47 126.29 216.19 o 15 29 -7 179.90 192.65 237.60 o 17 29 -7 292.48 62.08 263.28 o 1 31 -7 152.68 47.91 120.32 o 3 31 -7 112.90 57.01 123.02 o 5 31 -7 1683.35 1878.88 313.59 o 7 31 -7 13.89 -65.90 128.41 o 9 31 -7 3618.63 4003.18 295.92 o 11 31 -7 429.25 387.43 226.89 o 13 31 -7 542.11 515.86 254.72 o 15 31 -7 130.94 -164.82 220.47 o 17 31 -7 319.44 725.64 310.38 o 1 33 -7 874.66 865.34 208.70 o 3 33 -7 1114.97 957.27 180.75 o 5 33 -7 1821.11 2067.50 229.30 o 7 33 -7 6.30 -156.84 193.72 o 9 33 -7 2368.93 2709.23 394.93 o 11 33 -7 185.20 209.77 216.19 o 13 33 -7 365.33 124.15 222.61 o 15 33 -7 64.19 42.81 237.60 o 17 33 -7 210.36 301.81 288.97 o 1 35 -7 1224.40 1346.81 202.67 o 3 35 -7 826.24 793.28 183.86 o 5 35 -7 1012.67 1054.68 226.89 o 7 35 -7 0.48 101.03 132.28 o 9 35 -7 1245.92 1049.51 200.88 o 11 35 -7 63.65 117.74 168.03 o 13 35 -7 275.48 -47.09 224.75 o 15 35 -7 12.74 -192.65 224.75 o 1 37 -7 1301.61 1079.38 196.75 o 3 37 -7 789.19 837.13 210.84 o 5 37 -7 1069.75 1300.42 206.57 o 7 37 -7 4.21 -8.34 142.93 o 9 37 -7 854.27 842.92 202.80 o 11 37 -7 9.81 -142.93 142.93 o 13 37 -7 163.98 62.08 239.74 o 15 37 -7 17.84 77.06 235.46 o 1 39 -7 898.45 713.39 180.75 o 3 39 -7 474.34 489.02 172.71 o 5 39 -7 927.90 736.09 340.34 o 7 39 -7 1.68 -15.88 248.30 o 9 39 -7 769.44 1079.17 212.46 o 11 39 -7 4.95 -66.45 151.97 o 13 39 -7 118.80 -77.06 229.04 o 15 39 -7 3.20 -241.88 241.88 o 1 41 -7 490.11 353.92 168.51 o 3 41 -7 144.98 191.26 155.55 o 5 41 -7 966.09 721.17 191.78 o 7 41 -7 3.17 11.23 157.22 o 9 41 -7 613.71 717.94 194.49 o 11 41 -7 30.82 -72.32 209.77 o 13 41 -7 99.27 126.29 252.58 o 1 43 -7 135.83 212.19 154.18 o 3 43 -7 32.47 46.20 185.15 o 5 43 -7 681.75 664.43 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