#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:04:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015024.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_2015024_Fobs loop_ _publ_author_name 'Huo, Fang-Jun' 'Yin, Cai-Xia' 'Yang, Pin' _publ_section_title ; An oxonium hydrogen sulfate of 3a,6a-diphenylglycoluril ; _journal_coeditor_code HJ1059 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o500 _journal_page_last o502 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.655 _cell_angle_gamma 90.000 _cell_length_a 8.4695 _cell_length_b 20.6857 _cell_length_c 10.2691 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file hj1059Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab5048p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.64 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 21500.62 22870.69 109.11 o 2 0 0 46068.54 45707.29 176.96 o 3 0 0 2961.50 2984.98 49.56 o 4 0 0 6721.25 7112.27 85.93 o 5 0 0 362.25 393.78 22.15 o 6 0 0 43.16 72.67 11.70 o 7 0 0 8.61 15.63 12.74 o 8 0 0 129.28 117.41 28.67 o 9 0 0 2.31 16.59 9.78 o 10 0 0 56.19 76.52 20.00 o 1 1 0 4380.98 4890.37 37.35 o 2 1 0 1920.73 2109.42 27.78 o 3 1 0 1102.29 1258.68 21.84 o 4 1 0 785.31 884.86 21.11 o 5 1 0 9.61 26.67 5.26 o 6 1 0 5.91 16.75 4.58 o 7 1 0 24.00 24.07 9.96 o 8 1 0 377.41 290.51 26.46 o 9 1 0 221.21 172.75 23.42 o 10 1 0 11.57 31.74 9.44 o 0 2 0 463.75 497.31 9.28 o 1 2 0 28.05 29.80 2.84 o 2 2 0 0.40 0.92 2.60 o 3 2 0 491.10 472.59 12.75 o 4 2 0 24.12 42.57 5.37 o 5 2 0 20.52 37.36 6.78 o 6 2 0 38.99 67.08 8.38 o 7 2 0 34.60 44.44 13.08 o 8 2 0 41.64 45.30 12.04 o 9 2 0 5.33 15.22 6.80 o 10 2 0 3.89 21.99 11.78 o 1 3 0 0.84 1.26 1.73 o 2 3 0 2776.87 2931.67 59.56 o 3 3 0 269.02 226.19 9.25 o 4 3 0 444.84 400.19 13.43 o 5 3 0 150.61 173.60 14.41 o 6 3 0 52.58 63.87 17.00 o 7 3 0 356.70 295.18 24.51 o 8 3 0 303.97 280.84 25.71 o 9 3 0 157.22 121.76 20.74 o 0 4 0 13892.69 14051.61 60.08 o 1 4 0 15022.72 14722.55 89.95 o 2 4 0 524.17 418.83 12.52 o 3 4 0 93.98 162.65 7.86 o 4 4 0 9.00 36.05 5.25 o 5 4 0 186.61 223.46 20.63 o 6 4 0 193.51 196.39 15.13 o 7 4 0 316.73 288.62 25.23 o 8 4 0 63.01 80.21 20.22 o 9 4 0 277.14 216.34 38.63 o 1 5 0 3067.42 3336.53 61.15 o 2 5 0 2.46 4.51 2.96 o 3 5 0 533.99 593.86 18.52 o 4 5 0 319.37 337.80 13.11 o 5 5 0 99.07 117.62 9.41 o 6 5 0 88.70 102.62 25.00 o 7 5 0 106.71 116.50 13.47 o 8 5 0 166.61 205.50 24.68 o 9 5 0 216.41 242.62 27.86 o 0 6 0 2440.26 2502.24 25.64 o 1 6 0 2163.37 2134.38 38.10 o 2 6 0 2023.77 2040.21 28.90 o 3 6 0 1662.81 1716.09 75.30 o 4 6 0 603.06 559.14 18.02 o 5 6 0 1422.35 1415.85 28.48 o 6 6 0 44.45 55.88 9.85 o 7 6 0 464.97 426.58 27.33 o 8 6 0 1.27 8.46 12.63 o 9 6 0 61.19 60.10 20.07 o 1 7 0 0.67 6.97 1.96 o 2 7 0 3.35 0.91 4.63 o 3 7 0 216.63 221.53 11.51 o 4 7 0 497.79 530.09 16.64 o 5 7 0 493.21 462.07 17.11 o 6 7 0 568.56 590.34 24.57 o 7 7 0 255.88 245.55 17.26 o 8 7 0 309.03 262.98 56.82 o 9 7 0 0.13 11.28 10.96 o 0 8 0 6.21 12.80 8.22 o 1 8 0 411.41 423.42 16.65 o 2 8 0 886.22 841.30 20.03 o 3 8 0 35.80 71.57 7.95 o 4 8 0 294.18 308.13 13.16 o 5 8 0 374.60 401.50 15.89 o 6 8 0 453.99 444.47 66.33 o 7 8 0 81.27 123.75 25.00 o 8 8 0 158.80 169.36 23.10 o 9 8 0 49.12 81.98 15.88 o 1 9 0 252.36 252.33 8.16 o 2 9 0 670.51 690.72 22.11 o 3 9 0 959.27 1007.38 25.17 o 4 9 0 210.44 239.91 11.99 o 5 9 0 20.88 44.01 6.92 o 6 9 0 44.65 52.49 10.58 o 7 9 0 476.60 494.23 42.48 o 8 9 0 60.26 77.10 16.07 o 9 9 0 6.96 30.60 11.96 o 0 10 0 281.24 340.69 17.28 o 1 10 0 332.37 385.83 10.53 o 2 10 0 304.77 304.30 12.89 o 3 10 0 9.05 23.84 5.56 o 4 10 0 168.18 176.21 10.61 o 5 10 0 582.88 559.61 36.04 o 6 10 0 198.64 218.87 47.85 o 7 10 0 130.50 137.12 20.19 o 8 10 0 38.47 43.48 18.44 o 9 10 0 17.47 29.26 14.37 o 1 11 0 23.65 29.48 3.73 o 2 11 0 64.34 84.91 6.12 o 3 11 0 228.84 228.02 12.64 o 4 11 0 1958.30 1890.53 78.78 o 5 11 0 277.56 307.15 23.93 o 6 11 0 1960.90 1870.47 118.78 o 7 11 0 190.03 224.51 22.42 o 8 11 0 121.72 118.30 30.07 o 0 12 0 11.17 15.06 5.84 o 1 12 0 1126.82 1106.30 19.14 o 2 12 0 537.29 514.04 13.94 o 3 12 0 766.32 639.57 55.59 o 4 12 0 0.10 7.56 6.70 o 5 12 0 245.54 257.20 22.29 o 6 12 0 884.94 819.68 54.85 o 7 12 0 289.92 331.73 27.52 o 8 12 0 43.17 40.74 19.78 o 1 13 0 242.11 222.29 11.52 o 2 13 0 1763.09 1817.92 34.29 o 3 13 0 1342.58 1321.06 36.09 o 4 13 0 19.50 23.32 6.79 o 5 13 0 42.60 65.18 14.75 o 6 13 0 523.39 539.37 32.81 o 7 13 0 128.44 119.70 19.78 o 8 13 0 1.96 2.81 10.07 o 0 14 0 10.27 13.02 5.22 o 1 14 0 366.19 425.70 16.45 o 2 14 0 144.69 158.44 11.80 o 3 14 0 69.80 79.09 11.83 o 4 14 0 100.99 119.62 13.40 o 5 14 0 123.14 145.59 19.55 o 6 14 0 36.37 39.40 10.68 o 7 14 0 0.13 4.91 6.18 o 8 14 0 404.08 347.11 41.85 o 1 15 0 99.06 106.18 10.51 o 2 15 0 510.25 504.92 22.63 o 3 15 0 1147.36 1080.21 43.28 o 4 15 0 1777.61 1730.92 44.12 o 5 15 0 560.68 570.87 33.06 o 6 15 0 584.73 544.98 34.22 o 7 15 0 152.32 162.70 46.30 o 0 16 0 134.63 131.66 16.36 o 1 16 0 519.42 473.66 18.78 o 2 16 0 174.51 171.86 12.29 o 3 16 0 423.74 409.37 23.63 o 4 16 0 209.44 215.93 17.63 o 5 16 0 311.75 376.74 41.11 o 6 16 0 125.25 188.66 24.20 o 7 16 0 127.05 176.75 24.85 o 1 17 0 59.36 74.56 9.31 o 2 17 0 96.62 107.18 11.22 o 3 17 0 220.87 219.90 18.15 o 4 17 0 1391.69 1376.06 84.06 o 5 17 0 2.87 6.22 9.53 o 6 17 0 34.68 68.52 24.15 o 7 17 0 0.73 33.48 15.41 o 0 18 0 1104.57 1024.30 66.15 o 1 18 0 929.27 896.80 33.43 o 2 18 0 419.36 410.88 22.96 o 3 18 0 43.84 73.80 11.29 o 4 18 0 237.23 273.82 27.84 o 5 18 0 44.54 68.84 15.64 o 6 18 0 48.80 98.82 28.89 o 1 19 0 3.18 31.07 9.53 o 2 19 0 92.12 124.56 20.08 o 3 19 0 378.82 375.02 22.36 o 4 19 0 622.65 617.94 37.91 o 5 19 0 457.47 464.65 38.33 o 6 19 0 272.93 306.28 33.57 o 0 20 0 37.62 58.52 17.93 o 1 20 0 3.46 32.75 11.78 o 2 20 0 21.03 55.75 23.26 o 3 20 0 87.31 79.80 17.19 o 4 20 0 61.96 65.48 24.67 o 5 20 0 93.44 102.82 28.96 o 1 21 0 4.22 43.86 11.06 o 2 21 0 38.77 92.22 34.07 o 3 21 0 93.74 138.15 27.93 o 4 21 0 118.33 110.37 30.52 o 5 21 0 101.17 110.74 29.63 o 0 22 0 69.26 176.08 37.33 o 1 22 0 65.87 138.18 21.93 o 2 22 0 134.56 190.51 26.19 o 3 22 0 28.73 52.20 10.29 o 4 22 0 108.51 140.45 36.37 o 1 23 0 85.51 108.82 20.43 o 2 23 0 192.87 183.24 27.12 o 3 23 0 212.48 212.52 22.81 o 0 24 0 125.85 170.74 37.93 o 1 24 0 116.87 162.01 24.70 o 2 24 0 120.02 178.95 41.78 o -10 1 1 26.56 35.16 9.80 o -9 1 1 345.50 329.91 27.41 o -8 1 1 262.41 223.67 39.37 o -7 1 1 1134.14 992.71 43.51 o -6 1 1 270.23 232.58 21.30 o -5 1 1 502.34 467.41 18.67 o -4 1 1 104.04 101.88 6.23 o -3 1 1 3428.07 3343.09 55.30 o -2 1 1 3979.36 3827.18 133.15 o -1 1 1 1818.30 1799.50 28.37 o 0 1 1 25.75 38.42 2.61 o 1 1 1 15100.25 15247.46 171.30 o 2 1 1 5632.77 5558.41 108.48 o 3 1 1 1415.38 1346.02 39.44 o 4 1 1 299.14 278.66 12.63 o 5 1 1 81.34 122.67 11.25 o 6 1 1 409.10 423.43 18.85 o 7 1 1 245.92 254.64 28.52 o 8 1 1 339.34 324.60 27.04 o 9 1 1 0.46 14.06 7.00 o -10 2 1 155.84 147.94 22.07 o -9 2 1 114.23 101.28 18.31 o -8 2 1 33.52 33.83 10.71 o -7 2 1 136.88 109.62 18.21 o -6 2 1 10.40 45.55 7.78 o -5 2 1 27.09 23.43 4.07 o -4 2 1 311.87 239.52 17.26 o -3 2 1 661.34 513.51 15.85 o -1 2 1 7894.51 7832.01 102.69 o 0 2 1 1684.06 1530.52 21.43 o 1 2 1 3182.04 3417.14 86.78 o 2 2 1 88.83 99.71 10.69 o 3 2 1 598.44 655.68 19.22 o 4 2 1 1275.50 1390.93 30.91 o 5 2 1 113.63 146.23 16.67 o 6 2 1 393.45 381.05 17.70 o 7 2 1 144.13 167.27 23.63 o 8 2 1 189.12 205.82 24.59 o 9 2 1 52.58 46.35 11.96 o -9 3 1 228.87 182.95 23.98 o -8 3 1 40.77 45.73 14.26 o -7 3 1 1421.78 1303.56 50.23 o -6 3 1 16.48 30.88 7.08 o -5 3 1 75.96 95.40 10.41 o -4 3 1 6.89 11.59 2.70 o -3 3 1 213.00 190.72 17.93 o -2 3 1 1844.42 1868.61 51.82 o -1 3 1 28540.64 26340.32 88.87 o 0 3 1 1783.27 1791.74 17.94 o 1 3 1 84.79 97.76 6.63 o 2 3 1 1242.92 1248.94 22.58 o 3 3 1 4048.50 4468.46 71.00 o 4 3 1 74.72 68.46 8.64 o 5 3 1 136.99 136.64 10.39 o 6 3 1 610.59 542.94 29.96 o 7 3 1 309.29 267.10 18.36 o 8 3 1 212.52 214.97 25.09 o 9 3 1 15.13 25.88 8.74 o -9 4 1 78.01 77.48 16.76 o -8 4 1 50.80 96.31 17.75 o -7 4 1 144.17 145.75 20.14 o -6 4 1 181.18 158.81 21.11 o -5 4 1 33.36 49.11 11.74 o -4 4 1 1410.78 1460.49 27.85 o -3 4 1 141.76 140.11 6.85 o -2 4 1 1467.58 1491.22 18.85 o -1 4 1 2271.65 2498.26 44.17 o 0 4 1 507.25 440.73 12.25 o 1 4 1 20.14 20.26 3.62 o 2 4 1 1542.83 1624.37 36.26 o 3 4 1 48.91 53.55 6.82 o 4 4 1 389.95 366.02 16.02 o 5 4 1 865.54 880.31 23.56 o 6 4 1 475.02 454.72 19.76 o 7 4 1 6.69 18.70 7.13 o 8 4 1 5.78 24.51 8.25 o 9 4 1 22.64 43.75 12.29 o -9 5 1 151.70 136.19 21.30 o -8 5 1 133.99 130.61 20.40 o -7 5 1 423.22 351.47 26.47 o -6 5 1 557.67 510.44 65.22 o -5 5 1 1239.60 1168.08 30.61 o -4 5 1 0.49 16.46 4.81 o -3 5 1 437.67 478.17 32.06 o -2 5 1 2.08 8.66 2.34 o -1 5 1 7457.66 7646.75 61.64 o 0 5 1 552.97 572.72 10.00 o 1 5 1 12494.16 13169.38 138.04 o 2 5 1 370.85 376.75 12.93 o 3 5 1 190.45 181.80 11.00 o 4 5 1 993.70 1029.68 26.98 o 5 5 1 281.26 298.60 22.96 o 6 5 1 1566.42 1543.45 33.53 o 7 5 1 861.04 821.99 52.93 o 8 5 1 320.16 262.85 79.85 o 9 5 1 88.09 82.33 17.70 o -9 6 1 0.03 13.33 6.62 o -8 6 1 158.65 162.88 23.15 o -7 6 1 4.23 24.17 9.14 o -6 6 1 1173.63 1118.36 82.93 o -5 6 1 735.63 745.71 31.41 o -4 6 1 2608.60 2727.06 36.85 o -3 6 1 143.44 167.20 8.26 o -2 6 1 805.08 713.55 15.59 o -1 6 1 330.49 283.32 6.84 o 0 6 1 14490.18 14630.05 55.75 o 1 6 1 1388.32 1203.93 15.64 o 2 6 1 3283.90 3327.78 38.65 o 3 6 1 1628.76 1588.32 33.74 o 4 6 1 37.14 47.35 7.89 o 5 6 1 49.22 78.40 9.04 o 6 6 1 39.14 67.78 9.06 o 7 6 1 234.11 250.27 18.09 o 8 6 1 34.56 55.70 13.54 o 9 6 1 9.54 23.11 10.52 o -9 7 1 10.51 28.22 9.15 o -8 7 1 116.64 111.81 19.47 o -7 7 1 290.74 289.51 37.00 o -6 7 1 100.98 134.39 26.70 o -5 7 1 11.62 21.39 5.93 o -4 7 1 387.29 438.35 14.32 o -3 7 1 2624.57 2939.46 54.45 o -2 7 1 1537.88 1733.93 24.56 o -1 7 1 1736.99 1844.54 23.14 o 0 7 1 1109.35 1163.74 16.24 o 1 7 1 105.28 127.07 6.68 o 2 7 1 710.17 790.38 30.07 o 3 7 1 228.24 220.52 12.05 o 4 7 1 678.20 678.92 22.50 o 5 7 1 348.35 349.16 17.71 o 6 7 1 1019.63 987.89 45.04 o 7 7 1 5.73 26.14 7.57 o 8 7 1 187.12 181.43 26.63 o 9 7 1 2.41 25.90 9.39 o -9 8 1 42.13 51.36 18.52 o -8 8 1 55.08 62.17 15.16 o -7 8 1 45.41 85.45 31.89 o -6 8 1 156.99 167.43 25.74 o -5 8 1 41.88 49.16 8.51 o -4 8 1 556.96 542.45 29.79 o -3 8 1 2669.37 2702.20 52.58 o -2 8 1 424.07 400.67 12.24 o -1 8 1 4567.34 4849.10 43.99 o 0 8 1 27.16 24.91 3.22 o 1 8 1 1449.92 1603.40 22.75 o 2 8 1 11.08 8.14 2.88 o 3 8 1 37.40 43.77 7.01 o 4 8 1 73.86 82.44 10.02 o 5 8 1 1075.99 1046.33 35.43 o 6 8 1 176.72 208.15 26.37 o 7 8 1 66.16 98.87 14.89 o 8 8 1 273.58 263.15 35.30 o 9 8 1 310.17 299.79 31.59 o -9 9 1 102.21 94.92 17.66 o -8 9 1 37.89 51.89 11.94 o -7 9 1 60.26 81.69 23.15 o -6 9 1 278.69 250.17 24.44 o -5 9 1 299.43 305.62 24.74 o -4 9 1 884.97 856.43 21.48 o -3 9 1 247.31 234.89 10.46 o -2 9 1 2523.83 2587.27 33.24 o -1 9 1 553.88 500.28 11.90 o 0 9 1 3158.47 3377.47 39.41 o 1 9 1 216.83 245.77 6.42 o 2 9 1 165.33 199.95 12.02 o 3 9 1 592.06 619.09 23.48 o 4 9 1 448.63 442.22 18.91 o 5 9 1 1160.11 1203.87 33.23 o 6 9 1 523.69 499.11 34.78 o 7 9 1 360.94 358.95 21.06 o 8 9 1 122.45 154.10 25.56 o 9 9 1 27.84 28.15 15.33 o -9 10 1 66.21 111.57 31.33 o -8 10 1 2.65 18.65 14.63 o -7 10 1 619.90 588.32 80.63 o -6 10 1 204.59 208.97 17.99 o -5 10 1 2.80 7.97 5.39 o -4 10 1 640.72 656.70 19.47 o -3 10 1 3402.64 3524.61 41.85 o -2 10 1 56.52 58.84 5.65 o -1 10 1 1631.62 1616.14 22.57 o 0 10 1 142.72 179.22 7.58 o 1 10 1 261.39 223.89 6.11 o 2 10 1 6.20 24.76 3.70 o 3 10 1 624.94 599.25 19.83 o 4 10 1 419.47 390.91 18.22 o 5 10 1 57.02 70.20 10.78 o 6 10 1 31.95 43.85 13.67 o 7 10 1 425.21 381.21 28.09 o 8 10 1 283.85 300.25 31.67 o 9 10 1 30.70 13.41 10.74 o -9 11 1 31.06 36.96 17.26 o -8 11 1 193.14 130.52 29.26 o -7 11 1 5.53 33.75 10.59 o -6 11 1 548.57 544.95 49.93 o -5 11 1 780.01 683.74 41.19 o -4 11 1 28.49 26.10 5.08 o -3 11 1 160.23 177.57 9.90 o -2 11 1 400.67 403.95 12.33 o -1 11 1 53.21 69.10 5.77 o 0 11 1 0.01 7.27 3.26 o 1 11 1 2488.95 2527.12 42.05 o 2 11 1 164.09 108.46 11.49 o 3 11 1 1.20 16.10 7.95 o 4 11 1 564.06 540.33 28.49 o 5 11 1 474.61 424.62 26.72 o 6 11 1 1199.91 1170.16 48.71 o 7 11 1 390.78 353.43 27.78 o 8 11 1 101.95 91.19 17.99 o -8 12 1 3.01 9.33 12.00 o -7 12 1 24.96 27.04 8.99 o -6 12 1 24.41 28.54 10.74 o -5 12 1 53.01 56.40 10.10 o -4 12 1 38.97 55.92 7.74 o -3 12 1 143.66 161.88 9.06 o -2 12 1 609.82 610.62 15.60 o -1 12 1 950.50 940.35 18.73 o 0 12 1 82.87 97.61 8.10 o 1 12 1 441.00 480.02 16.32 o 2 12 1 137.11 142.81 10.43 o 3 12 1 27.82 47.43 12.03 o 4 12 1 1.03 12.77 12.11 o 5 12 1 245.28 297.27 24.32 o 6 12 1 345.12 328.90 26.42 o 7 12 1 86.43 114.96 24.56 o 8 12 1 14.81 37.89 11.35 o -8 13 1 16.29 16.37 11.19 o -7 13 1 9.67 13.09 6.51 o -6 13 1 3.27 26.69 8.61 o -5 13 1 663.64 629.18 33.33 o -4 13 1 0.42 21.08 5.30 o -3 13 1 0.14 12.11 5.61 o -2 13 1 76.46 112.28 13.75 o -1 13 1 173.19 147.05 8.09 o 0 13 1 301.44 350.06 14.22 o 1 13 1 157.66 168.32 10.51 o 2 13 1 31.94 31.97 6.24 o 3 13 1 1379.39 1340.03 46.72 o 4 13 1 783.40 746.42 60.70 o 5 13 1 1296.20 1314.48 49.13 o 6 13 1 611.23 598.94 36.82 o 7 13 1 228.16 268.73 29.68 o 8 13 1 155.23 162.91 24.70 o -8 14 1 59.82 55.11 19.78 o -7 14 1 7.02 18.33 7.78 o -6 14 1 110.66 123.19 18.96 o -5 14 1 1981.66 1949.41 59.17 o -4 14 1 1022.09 1004.95 42.34 o -3 14 1 2753.22 2840.34 70.47 o -2 14 1 997.39 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