#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180833 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016423.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_2016423_Fobs loop_ _publ_author_name 'Cao, Li-Ping' 'Meng, Xiang-Gao' 'Gao, Meng' 'She, Neng-Fang' 'Wu, An-Xin' _publ_section_title ; Two-dimensional hydrogen-bonded networks in two novel glycoluril derivatives ; _journal_coeditor_code AV3132 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o69 _journal_page_last o72 _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 119.412 _cell_angle_gamma 90.000 _cell_length_a 23.8978 _cell_length_b 10.4791 _cell_length_c 15.9302 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file av3132Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070719cm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.84 _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 77704.14 78546.05 2505.85 o 6 0 0 16899.06 18390.28 606.57 o 8 0 0 58814.39 56300.40 1814.34 o 12 0 0 2847.53 2438.02 122.22 o 14 0 0 624.79 653.81 59.22 o 16 0 0 64.13 63.10 31.71 o 18 0 0 1009.79 829.68 88.51 o 20 0 0 472.20 445.19 71.92 o 22 0 0 124.44 78.01 48.93 o 24 0 0 52.65 48.19 48.72 o 1 1 0 19455.27 26818.40 370.29 o 3 1 0 9177.75 9172.68 130.40 o 5 1 0 1576.95 1293.57 28.81 o 7 1 0 1578.65 2113.14 66.52 o 9 1 0 1550.15 1743.58 62.40 o 11 1 0 0.14 20.06 11.12 o 13 1 0 369.94 317.45 33.93 o 15 1 0 530.34 557.02 62.11 o 17 1 0 72.25 129.45 28.88 o 19 1 0 823.25 783.47 63.99 o 21 1 0 19.38 134.91 34.98 o 23 1 0 41.24 91.65 31.60 o 0 2 0 61905.65 70625.20 1071.80 o 2 2 0 2700.02 3209.69 51.84 o 4 2 0 485.17 558.03 18.99 o 6 2 0 3864.30 3644.89 60.25 o 8 2 0 1809.12 1843.14 36.31 o 10 2 0 32.59 12.88 10.26 o 12 2 0 51.44 22.95 13.32 o 14 2 0 143.93 111.95 23.65 o 16 2 0 4.16 0.00 14.68 o 18 2 0 479.60 656.92 106.26 o 20 2 0 5.28 22.52 23.64 o 22 2 0 62.00 100.36 34.21 o 24 2 0 178.90 193.56 41.07 o 1 3 0 1565.52 1342.31 26.02 o 3 3 0 12.37 22.10 8.66 o 5 3 0 1038.05 1064.45 25.87 o 7 3 0 1574.67 1700.78 36.21 o 9 3 0 1788.83 2165.44 44.05 o 11 3 0 295.75 309.20 17.24 o 13 3 0 812.11 680.30 37.13 o 15 3 0 474.40 391.19 34.94 o 17 3 0 348.52 349.19 36.64 o 19 3 0 154.76 160.71 30.24 o 21 3 0 111.00 80.58 29.36 o 23 3 0 560.44 386.66 50.51 o 0 4 0 2901.80 2972.79 88.87 o 2 4 0 3030.95 3433.23 56.13 o 4 4 0 3394.67 3232.91 59.40 o 6 4 0 132.72 240.30 16.63 o 8 4 0 5354.38 5234.87 88.97 o 10 4 0 321.23 293.90 18.67 o 12 4 0 162.82 201.01 17.58 o 14 4 0 527.95 562.39 39.61 o 16 4 0 63.25 65.50 45.37 o 18 4 0 493.85 587.86 48.76 o 20 4 0 55.63 86.14 42.89 o 22 4 0 654.12 694.41 70.88 o 1 5 0 1981.21 2001.39 39.84 o 3 5 0 799.41 782.81 25.12 o 5 5 0 405.50 453.25 22.31 o 7 5 0 443.66 450.61 24.29 o 9 5 0 812.85 918.43 42.01 o 11 5 0 1451.40 1414.98 39.44 o 13 5 0 59.09 98.74 21.37 o 15 5 0 316.34 357.21 66.35 o 17 5 0 224.61 221.49 41.47 o 19 5 0 64.05 104.47 50.19 o 21 5 0 1.87 0.00 30.44 o 0 6 0 2.02 10.10 16.63 o 2 6 0 1442.51 1460.40 34.92 o 4 6 0 3773.28 3818.95 74.02 o 6 6 0 693.87 812.58 28.84 o 8 6 0 105.99 105.56 13.97 o 10 6 0 1856.78 1843.61 48.11 o 12 6 0 1013.26 1004.72 39.72 o 14 6 0 199.14 260.23 71.61 o 16 6 0 680.54 569.51 77.59 o 18 6 0 250.97 237.04 45.53 o 20 6 0 52.91 101.84 38.34 o 1 7 0 4121.15 3540.24 66.10 o 3 7 0 842.07 793.41 30.26 o 5 7 0 534.25 530.30 27.35 o 7 7 0 124.64 135.00 19.07 o 9 7 0 69.36 118.91 19.47 o 11 7 0 206.90 238.36 29.62 o 13 7 0 23.73 36.38 25.13 o 15 7 0 214.32 209.66 40.74 o 17 7 0 53.17 66.74 32.46 o 19 7 0 0.23 54.42 43.73 o 0 8 0 381.20 450.73 34.33 o 2 8 0 102.83 138.48 19.80 o 4 8 0 401.73 522.26 33.95 o 6 8 0 0.06 8.20 12.69 o 8 8 0 15.05 14.60 14.87 o 10 8 0 102.70 159.70 23.75 o 12 8 0 256.57 242.82 38.89 o 14 8 0 914.23 775.72 74.16 o 16 8 0 120.00 169.12 43.29 o 18 8 0 68.48 61.58 36.08 o 1 9 0 2367.77 1957.42 61.82 o 3 9 0 304.24 342.50 32.11 o 5 9 0 966.50 933.56 48.32 o 7 9 0 1564.21 1532.85 71.26 o 9 9 0 2431.37 2029.66 71.15 o 11 9 0 83.30 123.94 25.81 o 13 9 0 367.88 348.74 53.44 o 15 9 0 367.91 374.40 57.19 o 17 9 0 1.49 56.82 37.84 o 0 10 0 52.43 55.95 31.03 o 2 10 0 54.96 63.29 19.33 o 4 10 0 3.33 0.00 17.00 o 6 10 0 561.74 611.15 64.29 o 8 10 0 0.45 13.05 23.84 o 10 10 0 331.62 376.24 45.25 o 12 10 0 13.11 35.33 25.80 o 14 10 0 189.11 147.08 42.74 o 1 11 0 80.03 105.32 24.85 o 3 11 0 348.86 491.51 42.72 o 5 11 0 13.38 25.97 22.35 o 7 11 0 55.27 79.02 27.30 o 9 11 0 25.68 27.31 25.92 o 11 11 0 64.02 82.40 31.37 o 0 12 0 105.71 111.41 50.45 o 2 12 0 0.52 66.48 24.99 o 4 12 0 15.49 33.09 24.31 o 6 12 0 31.16 59.27 26.03 o -25 1 1 72.00 54.71 35.80 o -23 1 1 596.14 725.83 60.11 o -21 1 1 1141.74 1133.87 59.75 o -19 1 1 15.73 61.53 25.59 o -17 1 1 32.64 33.55 20.08 o -15 1 1 604.92 628.80 46.68 o -13 1 1 557.63 595.53 37.14 o -11 1 1 133.88 109.83 18.75 o -9 1 1 1236.27 1133.05 63.58 o -7 1 1 17050.36 17509.63 246.32 o -5 1 1 423.20 381.50 18.82 o -3 1 1 35267.17 37654.37 650.89 o 1 1 1 90852.98 103954.74 1417.11 o 3 1 1 15201.84 14847.15 230.46 o 5 1 1 231.25 246.91 15.50 o 9 1 1 2801.24 2634.59 86.23 o 11 1 1 8997.93 9810.27 256.58 o 13 1 1 20.91 34.18 14.63 o 15 1 1 64.20 111.80 33.55 o 17 1 1 16.99 34.67 21.71 o 19 1 1 478.40 438.53 68.93 o 21 1 1 0.02 7.09 56.44 o 23 1 1 0.08 20.49 54.65 o -24 2 1 204.26 229.31 54.27 o -22 2 1 2.49 42.21 27.80 o -20 2 1 262.80 282.51 36.76 o -18 2 1 116.63 162.79 27.06 o -16 2 1 893.15 821.96 50.55 o -14 2 1 9616.79 8566.86 232.97 o -12 2 1 3523.52 3620.45 113.73 o -10 2 1 733.93 926.51 21.96 o -8 2 1 7594.44 8277.49 120.79 o -6 2 1 92927.29 96638.48 2140.81 o -4 2 1 18956.10 19594.57 275.13 o -2 2 1 5979.56 5825.04 97.12 o 0 2 1 10682.54 9441.95 151.69 o 2 2 1 19733.08 21354.34 299.11 o 4 2 1 322.39 395.17 37.78 o 6 2 1 933.05 1057.40 23.55 o 8 2 1 202.53 109.51 16.52 o 10 2 1 143.90 118.56 19.84 o 12 2 1 2051.30 1859.03 80.43 o 14 2 1 180.98 229.75 32.99 o 16 2 1 3142.13 2858.51 123.32 o 18 2 1 265.24 414.06 56.23 o 20 2 1 103.14 120.60 31.82 o 22 2 1 15.23 28.89 29.16 o -23 3 1 55.74 81.76 32.42 o -21 3 1 673.68 641.30 75.44 o -19 3 1 132.09 172.53 30.54 o -17 3 1 232.65 299.94 33.28 o -15 3 1 2283.98 2026.66 94.54 o -13 3 1 32.39 54.36 10.90 o -11 3 1 71.11 84.79 10.91 o -9 3 1 111.28 111.50 9.62 o -7 3 1 1416.14 1655.79 42.14 o -5 3 1 1406.02 1527.90 50.88 o -3 3 1 16.70 25.03 5.12 o -1 3 1 930.04 858.47 17.94 o 1 3 1 1305.56 1049.20 21.93 o 3 3 1 157.61 131.66 10.10 o 5 3 1 6794.48 6332.92 89.89 o 7 3 1 341.84 291.68 13.71 o 9 3 1 3.13 11.56 7.67 o 11 3 1 2.47 13.38 8.93 o 13 3 1 2705.11 2606.17 79.69 o 15 3 1 68.93 96.76 20.90 o 17 3 1 943.06 896.80 54.85 o 19 3 1 571.47 618.55 56.47 o 21 3 1 593.50 636.56 56.03 o 23 3 1 217.96 244.16 109.72 o -24 4 1 122.70 172.92 47.92 o -22 4 1 1825.66 1611.46 76.74 o -20 4 1 130.28 142.44 30.94 o -18 4 1 110.34 72.71 24.55 o -16 4 1 1945.53 1846.25 68.83 o -14 4 1 232.66 247.59 28.39 o -12 4 1 132.14 197.46 16.18 o -10 4 1 34.49 59.50 16.63 o -8 4 1 144.66 183.00 14.21 o -6 4 1 977.40 1184.38 32.53 o -4 4 1 97.11 103.51 10.91 o -2 4 1 2270.20 2302.84 41.57 o 0 4 1 2170.76 2358.67 38.71 o 2 4 1 5517.87 5896.29 86.51 o 4 4 1 21.56 23.57 11.88 o 6 4 1 6914.21 6737.79 98.60 o 8 4 1 148.46 164.67 14.10 o 10 4 1 2670.96 2640.00 54.69 o 12 4 1 656.08 617.90 39.12 o 14 4 1 670.07 703.14 45.68 o 16 4 1 1613.38 1516.03 77.14 o 18 4 1 0.01 0.00 24.09 o 20 4 1 37.89 74.44 34.41 o 22 4 1 146.94 171.96 91.08 o -23 5 1 496.64 406.47 61.19 o -21 5 1 74.62 78.27 36.34 o -19 5 1 6.20 33.24 30.48 o -17 5 1 145.14 201.42 31.61 o -15 5 1 117.18 154.53 26.54 o -13 5 1 2220.27 1959.22 48.20 o -11 5 1 79.55 145.04 16.08 o -9 5 1 1251.62 1327.97 36.63 o -7 5 1 116.35 107.28 14.74 o -5 5 1 111.39 194.14 14.04 o -3 5 1 841.07 900.94 29.11 o -1 5 1 4425.61 4607.65 68.21 o 1 5 1 177.02 175.27 12.32 o 3 5 1 409.10 438.05 18.63 o 5 5 1 355.93 578.82 25.89 o 7 5 1 5634.81 5541.81 97.42 o 9 5 1 792.25 857.76 29.41 o 11 5 1 730.18 744.92 33.55 o 13 5 1 163.12 137.47 29.68 o 15 5 1 1981.98 1770.79 88.50 o 17 5 1 273.68 242.59 42.63 o 19 5 1 55.66 45.82 31.69 o 21 5 1 8.55 97.99 36.52 o -22 6 1 73.01 32.72 64.89 o -20 6 1 23.08 0.00 76.70 o -18 6 1 191.84 200.55 57.96 o -16 6 1 1550.53 1421.72 157.97 o -14 6 1 872.49 824.68 49.48 o -12 6 1 41.75 37.58 13.88 o -10 6 1 393.79 487.94 26.42 o -8 6 1 753.01 730.30 36.31 o -6 6 1 1356.73 1195.05 35.23 o -4 6 1 13.10 30.21 9.95 o -2 6 1 70.56 102.55 11.63 o 0 6 1 54.80 50.07 8.75 o 2 6 1 129.80 138.61 13.04 o 4 6 1 288.19 301.11 19.70 o 6 6 1 536.45 482.50 50.79 o 8 6 1 608.34 605.16 32.83 o 10 6 1 726.11 826.79 36.86 o 12 6 1 0.36 20.43 23.32 o 14 6 1 854.28 788.12 81.58 o 16 6 1 64.56 42.12 30.39 o 18 6 1 176.34 274.08 48.92 o 20 6 1 19.44 14.84 32.78 o -21 7 1 14.95 71.47 38.50 o -19 7 1 8.08 29.81 34.13 o -17 7 1 934.43 951.69 81.49 o -15 7 1 109.02 141.56 35.07 o -13 7 1 421.22 450.07 33.11 o -11 7 1 1621.49 1486.87 50.33 o -9 7 1 94.30 93.63 23.95 o -7 7 1 96.79 118.47 15.87 o -5 7 1 595.08 580.92 28.46 o -3 7 1 2908.46 2716.03 73.48 o -1 7 1 21.64 32.78 9.42 o 1 7 1 6704.23 6244.14 128.67 o 3 7 1 127.09 154.10 16.87 o 5 7 1 445.81 542.57 32.62 o 7 7 1 109.51 139.03 24.67 o 9 7 1 827.38 872.19 40.52 o 11 7 1 407.93 461.52 62.08 o 13 7 1 130.19 137.46 50.50 o 15 7 1 962.95 940.69 80.86 o 17 7 1 260.17 269.52 49.25 o 19 7 1 1.60 87.61 37.18 o -18 8 1 146.27 254.92 50.19 o -16 8 1 89.91 41.04 34.74 o -14 8 1 0.84 13.53 27.51 o -12 8 1 840.50 919.52 45.62 o -10 8 1 795.04 764.77 49.98 o -8 8 1 0.13 0.00 17.19 o -6 8 1 446.31 516.66 34.81 o -4 8 1 55.91 53.16 13.79 o -2 8 1 31.91 48.22 13.22 o 0 8 1 5571.88 4608.20 92.03 o 2 8 1 0.43 13.08 10.77 o 4 8 1 412.16 417.15 31.67 o 6 8 1 1234.65 1099.95 44.00 o 8 8 1 1031.29 929.53 44.42 o 10 8 1 3253.81 2913.23 79.78 o 12 8 1 1.45 74.52 25.06 o 14 8 1 2.01 0.00 29.35 o 16 8 1 343.15 346.15 76.86 o 18 8 1 14.11 0.00 32.58 o -17 9 1 503.61 461.96 107.25 o -15 9 1 122.37 111.26 40.25 o -13 9 1 413.33 458.24 38.70 o -11 9 1 565.93 567.04 48.86 o -9 9 1 570.33 716.62 44.75 o -7 9 1 135.36 148.92 24.89 o -5 9 1 1236.18 1056.98 48.06 o -3 9 1 2020.74 1715.38 58.25 o -1 9 1 189.03 205.08 24.40 o 1 9 1 38.60 77.72 15.99 o 3 9 1 87.03 150.74 22.57 o 5 9 1 253.40 342.56 32.17 o 7 9 1 627.55 673.91 43.60 o 9 9 1 6.81 55.80 19.90 o 11 9 1 12.47 58.05 26.22 o 13 9 1 133.93 96.03 38.29 o 15 9 1 378.61 340.84 57.70 o -14 10 1 103.60 158.13 65.20 o -12 10 1 92.34 78.36 42.41 o -10 10 1 80.37 54.29 24.49 o -8 10 1 1.76 32.56 20.14 o -6 10 1 1.50 34.00 20.13 o -4 10 1 281.67 350.05 48.18 o -2 10 1 378.00 419.67 36.86 o 0 10 1 764.22 625.88 42.72 o 2 10 1 254.34 263.21 36.47 o 4 10 1 112.22 72.88 22.93 o 6 10 1 14.51 52.81 20.23 o 8 10 1 42.32 80.21 23.24 o 10 10 1 101.30 111.59 28.09 o 12 10 1 63.13 192.88 66.46 o -11 11 1 291.67 335.40 41.07 o -9 11 1 346.26 422.17 43.66 o -7 11 1 18.98 48.28 27.18 o -5 11 1 98.20 72.99 24.83 o -3 11 1 555.56 629.63 46.93 o -1 11 1 391.04 337.67 36.66 o 1 11 1 284.54 317.94 35.77 o 3 11 1 379.54 339.19 37.61 o 5 11 1 69.43 41.98 22.94 o 7 11 1 42.59 57.63 24.59 o 9 11 1 280.27 314.54 51.76 o -6 12 1 126.21 87.57 35.43 o -4 12 1 61.23 118.81 30.69 o -2 12 1 20.60 84.56 27.22 o 0 12 1 0.01 31.46 23.47 o 2 12 1 83.22 153.17 29.48 o 4 12 1 68.10 57.63 26.57 o -26 0 2 17.31 0.00 44.85 o -24 0 2 25.69 0.00 34.68 o -22 0 2 2263.92 2148.34 142.27 o -20 0 2 8435.77 7598.40 316.78 o -18 0 2 68.40 40.95 28.87 o -16 0 2 4679.84 4313.69 190.04 o -14 0 2 648.36 714.40 57.01 o -12 0 2 45.28 85.57 24.36 o -10 0 2 13482.82 15421.50 520.36 o -8 0 2 1457.76 1867.84 50.65 o -6 0 2 45606.46 48451.58 865.30 o -4 0 2 18900.47 20775.24 375.75 o -2 0 2 57551.80 59210.70 1271.96 o 0 0 2 6360.69 4864.62 289.70 o 4 0 2 6656.01 6874.88 157.95 o 6 0 2 2506.49 1959.24 93.34 o 8 0 2 21003.50 21472.67 726.26 o 10 0 2 10551.96 10239.18 377.57 o 12 0 2 13307.45 12831.96 468.18 o 14 0 2 1408.25 1446.33 99.01 o 16 0 2 1408.35 1293.14 99.01 o 18 0 2 25.10 76.02 37.69 o 20 0 2 2.62 44.52 40.53 o 22 0 2 888.10 774.14 104.89 o -25 1 2 92.52 106.10 36.51 o -23 1 2 183.84 234.57 37.35 o -21 1 2 1383.22 1267.56 60.66 o -19 1 2 32.32 74.58 21.39 o -17 1 2 1.51 16.09 15.14 o -15 1 2 498.65 558.90 35.51 o -13 1 2 1760.33 1642.36 53.63 o -11 1 2 7.73 53.81 11.66 o -9 1 2 3987.80 4084.51 65.18 o -7 1 2 82.90 185.92 9.07 o -5 1 2 1773.90 1542.54 27.56 o -3 1 2 668.73 443.13 22.26 o -1 1 2 4836.02 4541.94 74.80 o 1 1 2 26578.49 27673.87 422.91 o 3 1 2 2704.61 2701.50 49.06 o 5 1 2 10296.96 11651.32 184.84 o 7 1 2 2334.66 1851.18 66.00 o 9 1 2 1849.08 1985.86 123.32 o 11 1 2 2782.86 2644.70 94.99 o 13 1 2 4478.35 4131.69 135.48 o 15 1 2 783.52 740.63 58.60 o 17 1 2 80.10 84.44 39.69 o 19 1 2 54.38 93.45 30.20 o 21 1 2 0.36 52.96 31.73 o 23 1 2 50.41 90.25 38.73 o -24 2 2 11.09 0.00 42.70 o -22 2 2 53.72 87.64 29.97 o -20 2 2 582.21 568.93 47.22 o -18 2 2 269.61 320.95 42.61 o -16 2 2 206.03 192.42 25.18 o -14 2 2 69.82 71.31 16.90 o -12 2 2 3307.94 3337.80 69.35 o -10 2 2 756.45 652.26 21.20 o -8 2 2 283.10 300.02 20.16 o -6 2 2 38500.55 41366.35 716.09 o -4 2 2 35.61 0.00 4.88 o -2 2 2 1103.33 1067.90 40.40 o 0 2 2 27732.04 30442.78 423.25 o 2 2 2 112.74 149.47 9.29 o 4 2 2 213.27 182.64 11.52 o 6 2 2 6624.84 6984.69 118.74 o 8 2 2 60.80 91.81 19.39 o 10 2 2 1028.02 967.28 50.10 o 12 2 2 4.86 0.00 13.26 o 14 2 2 343.27 339.57 44.62 o 16 2 2 1127.44 1033.83 64.52 o 18 2 2 26.31 50.69 44.26 o 20 2 2 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