#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213050.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_2213050_Fobs loop_ _publ_author_name 'Lin, Hai-Xia' 'Wang, Xiao-Hong' 'Xu, Bin' 'Yuan, Tian-Hai' 'Chen, Min-Qin' _publ_section_title ; 4-(4-Difluoromethoxyphenyl)-1,2,3,4,5,6,7,8-octahydroquinazoline-2,5-dione ; _journal_coeditor_code WN2107 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1565 _journal_page_last o1567 _journal_volume 63 _journal_year 2007 _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 103.330 _cell_angle_gamma 90.000 _cell_length_a 24.2040 _cell_length_b 8.3900 _cell_length_c 14.1040 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8355 _[local]_cod_data_source_file wn2107Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C 2/c ADIF 9*12*16 2005.11.28 CMQ 26/50' _shelx_refln_list_code 4 _shelx_f_calc_maximum 410.24 _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 2 0 0 1916.50 1777.42 35.71 o 4 0 0 797.76 496.86 26.29 o 6 0 0 97037.36 96193.83 1075.09 o 8 0 0 19762.63 18268.27 106.75 o 10 0 0 1927.83 2065.07 42.39 o 12 0 0 741.16 892.27 19.05 o 14 0 0 0.03 20.72 19.65 o 16 0 0 26.89 48.29 23.60 o 18 0 0 49.09 65.08 20.09 o 20 0 0 453.46 480.17 22.00 o 22 0 0 1804.74 1457.56 33.98 o 24 0 0 1059.30 950.61 30.47 o 26 0 0 237.31 196.48 22.38 o 28 0 0 151.13 135.35 34.50 o 1 1 0 6086.24 5772.27 68.82 o 3 1 0 682.82 772.34 14.73 o 5 1 0 21956.10 22500.45 264.10 o 7 1 0 48975.54 47466.55 171.66 o 9 1 0 109.26 126.58 10.34 o 11 1 0 5730.75 6327.03 81.17 o 13 1 0 13181.55 12368.60 119.00 o 15 1 0 3001.79 2722.57 51.67 o 17 1 0 181.64 193.05 15.82 o 19 1 0 4334.15 4244.62 73.44 o 21 1 0 123.65 154.77 25.01 o 23 1 0 33.12 1.38 32.40 o 25 1 0 4.65 -0.43 36.26 o 27 1 0 50.85 57.88 46.53 o 0 2 0 20151.94 22048.50 137.27 o 2 2 0 32105.56 33609.28 134.06 o 4 2 0 10292.30 10113.88 72.99 o 6 2 0 6128.47 6042.94 62.31 o 8 2 0 238.33 304.27 11.62 o 10 2 0 227.66 235.45 18.66 o 12 2 0 4794.92 4661.64 127.51 o 14 2 0 3023.43 2919.64 52.39 o 16 2 0 219.84 196.53 19.42 o 18 2 0 885.00 763.62 24.57 o 20 2 0 135.45 150.40 17.40 o 22 2 0 425.43 372.57 22.80 o 24 2 0 199.08 196.26 31.59 o 26 2 0 8.37 -3.37 32.04 o 1 3 0 8634.17 9489.09 78.91 o 3 3 0 7011.61 6276.21 137.62 o 5 3 0 177.54 107.27 9.68 o 7 3 0 413.34 465.04 13.42 o 9 3 0 500.24 550.03 15.73 o 11 3 0 2957.53 2716.01 52.29 o 13 3 0 74.64 73.93 16.22 o 15 3 0 1111.73 1047.46 35.31 o 17 3 0 510.42 475.39 46.47 o 19 3 0 215.56 153.42 36.78 o 21 3 0 33.97 55.89 23.40 o 23 3 0 17.42 -4.08 34.57 o 25 3 0 265.81 266.70 23.59 o 0 4 0 1606.34 1551.11 46.42 o 2 4 0 274.60 272.21 12.21 o 4 4 0 0.95 -6.79 19.17 o 6 4 0 1108.47 889.14 18.86 o 8 4 0 486.01 539.78 16.84 o 10 4 0 156.03 136.50 13.48 o 12 4 0 136.87 134.06 20.00 o 14 4 0 3503.79 3468.48 110.71 o 16 4 0 78.65 52.81 19.00 o 18 4 0 15.59 -18.38 30.97 o 20 4 0 0.69 2.04 29.97 o 22 4 0 2.79 25.44 32.33 o 24 4 0 0.00 3.47 44.11 o 1 5 0 574.55 472.23 16.24 o 3 5 0 244.68 208.00 14.43 o 5 5 0 1258.85 1300.18 49.40 o 7 5 0 3.34 -32.35 32.35 o 9 5 0 664.28 661.19 21.12 o 11 5 0 0.31 -5.37 26.00 o 13 5 0 92.39 90.05 15.98 o 15 5 0 0.93 -8.25 67.65 o 17 5 0 0.28 13.35 32.41 o 19 5 0 177.03 123.20 24.03 o 21 5 0 231.46 271.25 36.02 o 23 5 0 4.68 4.74 32.76 o 0 6 0 659.63 624.88 28.30 o 2 6 0 350.09 419.98 18.70 o 4 6 0 329.70 381.78 17.66 o 6 6 0 125.20 146.56 15.60 o 8 6 0 560.84 553.41 21.59 o 10 6 0 0.62 -27.38 27.38 o 12 6 0 42.82 64.25 19.18 o 14 6 0 24.11 61.37 31.37 o 16 6 0 143.67 172.88 42.96 o 18 6 0 35.30 24.11 34.55 o 20 6 0 1.22 -36.63 36.63 o 22 6 0 3.85 -20.08 34.57 o 1 7 0 51.69 72.74 18.69 o 3 7 0 199.18 203.60 17.18 o 5 7 0 0.92 -1.91 18.34 o 7 7 0 696.81 752.49 25.14 o 9 7 0 141.56 172.25 45.55 o 11 7 0 5.44 -7.72 31.63 o 13 7 0 85.43 54.95 48.55 o 15 7 0 240.63 271.13 32.04 o 17 7 0 0.24 -9.99 34.56 o 19 7 0 29.78 18.95 37.92 o 0 8 0 376.01 455.01 30.79 o 2 8 0 115.67 76.75 34.10 o 4 8 0 9.90 53.86 29.31 o 6 8 0 6.58 75.78 30.65 o 8 8 0 207.00 222.56 20.90 o 10 8 0 8.29 6.62 63.40 o 12 8 0 7.91 6.72 35.46 o 14 8 0 17.90 -33.83 36.44 o 16 8 0 1.84 -14.15 93.68 o 1 9 0 28.07 4.92 40.45 o 3 9 0 93.99 89.49 23.90 o 5 9 0 73.03 88.99 28.86 o 7 9 0 29.12 12.85 33.67 o 9 9 0 37.84 85.36 74.72 o 11 9 0 2.00 2.17 35.75 o 0 10 0 4.12 -53.51 53.51 o 2 10 0 4.87 -42.92 42.92 o -27 1 1 10.74 42.01 33.91 o -25 1 1 8.82 54.55 31.43 o -23 1 1 449.34 402.44 22.91 o -21 1 1 337.41 343.75 19.99 o -19 1 1 860.14 958.30 36.50 o -17 1 1 108.76 118.56 15.09 o -15 1 1 123.48 124.65 21.70 o -13 1 1 582.34 760.09 29.78 o -11 1 1 2670.52 2468.03 49.27 o -9 1 1 603.87 497.32 33.56 o -7 1 1 31585.58 29736.25 183.85 o -5 1 1 8736.31 9138.59 87.69 o -3 1 1 2522.68 1888.03 69.04 o -1 1 1 5747.10 6094.99 237.86 o 1 1 1 1638.41 1492.18 54.21 o 3 1 1 8754.77 9461.92 265.62 o 5 1 1 28970.36 28110.91 364.80 o 7 1 1 15560.82 14922.33 96.84 o 9 1 1 105.09 131.36 10.09 o 11 1 1 172.25 204.60 12.05 o 13 1 1 610.40 609.55 17.73 o 15 1 1 156.30 199.53 23.05 o 17 1 1 923.91 844.87 48.42 o 19 1 1 74.27 78.68 16.92 o 21 1 1 251.91 279.76 19.81 o 23 1 1 66.58 44.75 30.24 o 25 1 1 30.14 102.94 77.62 o 27 1 1 4.37 -39.09 40.67 o -26 2 1 372.32 415.71 29.27 o -24 2 1 71.33 44.19 57.09 o -22 2 1 145.07 166.66 18.73 o -20 2 1 104.03 104.38 16.58 o -18 2 1 89.96 148.67 50.47 o -16 2 1 2240.82 2091.11 42.50 o -14 2 1 381.91 386.44 16.27 o -12 2 1 171.65 120.69 24.79 o -10 2 1 25498.96 25098.48 152.46 o -8 2 1 36.48 87.61 9.30 o -6 2 1 4501.74 4260.80 52.10 o -4 2 1 10961.66 11433.35 164.99 o -2 2 1 5768.19 6500.78 148.68 o 0 2 1 14603.47 12665.58 241.83 o 2 2 1 18179.02 17712.49 262.26 o 4 2 1 10686.16 10654.67 88.92 o 6 2 1 364.23 433.31 11.97 o 8 2 1 6976.13 6438.80 129.30 o 10 2 1 686.98 714.92 19.89 o 12 2 1 3218.12 3410.88 104.82 o 14 2 1 17.69 30.30 23.84 o 16 2 1 2256.20 2296.28 49.49 o 18 2 1 3694.73 3447.84 122.84 o 20 2 1 1.14 -25.30 25.56 o 22 2 1 13.21 20.69 32.27 o 24 2 1 16.59 17.32 34.66 o 26 2 1 9.16 95.19 54.40 o -27 3 1 0.00 -65.81 65.81 o -25 3 1 15.10 -33.13 38.41 o -23 3 1 252.66 262.79 21.55 o -21 3 1 365.27 392.91 23.70 o -19 3 1 759.32 680.21 27.45 o -17 3 1 177.58 210.56 17.01 o -15 3 1 120.55 110.49 14.54 o -13 3 1 31.63 18.05 38.30 o -11 3 1 285.77 343.82 14.59 o -9 3 1 813.26 693.08 16.94 o -7 3 1 261.81 219.31 11.66 o -5 3 1 1573.23 1322.58 26.81 o -3 3 1 119.12 160.21 9.84 o -1 3 1 5794.28 6235.04 64.77 o 1 3 1 848.48 764.99 16.50 o 3 3 1 6522.42 7587.37 73.53 o 5 3 1 2188.28 2453.64 45.69 o 7 3 1 82.09 32.34 21.03 o 9 3 1 2136.03 1985.07 38.80 o 11 3 1 424.00 357.83 16.74 o 13 3 1 50.48 60.12 17.05 o 15 3 1 853.61 747.76 22.57 o 17 3 1 48.23 69.95 30.30 o 19 3 1 91.50 86.61 46.22 o 21 3 1 0.81 -16.61 37.40 o 23 3 1 571.12 519.56 27.54 o 25 3 1 66.11 60.58 41.69 o -26 4 1 88.55 28.59 42.05 o -24 4 1 2.03 -36.62 36.62 o -22 4 1 150.42 135.06 34.36 o -20 4 1 79.03 113.11 17.40 o -18 4 1 150.13 144.28 17.39 o -16 4 1 4.47 -26.81 26.81 o -14 4 1 406.96 440.71 31.74 o -12 4 1 513.02 531.31 19.06 o -10 4 1 996.06 1106.81 23.28 o -8 4 1 1286.34 1325.62 27.39 o -6 4 1 2789.12 2458.26 66.20 o -4 4 1 3586.38 3602.69 60.40 o -2 4 1 6109.73 7128.15 81.29 o 0 4 1 1231.22 1280.92 32.56 o 2 4 1 2826.11 2758.58 57.32 o 4 4 1 2706.25 3380.22 113.11 o 6 4 1 1035.53 1109.04 23.50 o 8 4 1 122.16 122.90 28.06 o 10 4 1 0.01 21.80 23.52 o 12 4 1 85.14 89.81 18.52 o 14 4 1 13.79 1.32 26.26 o 16 4 1 748.72 738.00 59.60 o 18 4 1 12.16 21.17 28.36 o 20 4 1 23.49 21.80 31.96 o 22 4 1 30.54 20.88 67.65 o 24 4 1 2.12 -11.65 36.28 o -23 5 1 4.27 -9.04 31.00 o -21 5 1 16.76 -22.79 36.09 o -19 5 1 21.97 48.16 33.09 o -17 5 1 26.41 42.45 26.43 o -15 5 1 1253.20 1350.98 30.29 o -13 5 1 111.88 77.87 19.15 o -11 5 1 281.81 201.21 16.90 o -9 5 1 2530.91 2959.01 110.60 o -7 5 1 3310.45 3023.53 66.10 o -5 5 1 1656.22 1537.19 32.44 o -3 5 1 247.73 229.60 14.08 o -1 5 1 5.39 0.62 20.62 o 1 5 1 950.28 872.25 20.46 o 3 5 1 138.51 140.09 13.19 o 5 5 1 1564.88 1534.15 32.96 o 7 5 1 123.95 128.79 27.30 o 9 5 1 585.88 546.14 19.66 o 11 5 1 66.66 35.13 25.66 o 13 5 1 643.82 506.68 21.65 o 15 5 1 103.24 45.09 31.73 o 17 5 1 190.66 188.28 18.84 o 19 5 1 20.26 -0.50 32.40 o 21 5 1 45.66 66.48 23.12 o 23 5 1 137.53 176.68 30.69 o -22 6 1 14.59 -41.03 41.03 o -20 6 1 5.32 -6.19 33.90 o -18 6 1 43.88 32.56 22.28 o -16 6 1 400.67 431.49 22.59 o -14 6 1 303.21 314.12 20.28 o -12 6 1 18.57 20.20 30.22 o -10 6 1 24.92 36.00 17.28 o -8 6 1 37.16 35.07 18.22 o -6 6 1 1.89 -4.77 26.17 o -4 6 1 19.62 -23.10 40.27 o -2 6 1 418.24 354.39 18.41 o 0 6 1 18.43 43.07 27.04 o 2 6 1 98.69 86.47 26.80 o 4 6 1 11.79 -6.09 26.46 o 6 6 1 5.75 23.67 49.48 o 8 6 1 107.72 148.53 17.13 o 10 6 1 2.57 -24.95 33.87 o 12 6 1 659.29 642.79 37.43 o 14 6 1 611.01 643.95 26.33 o 16 6 1 217.25 255.75 21.35 o 18 6 1 290.09 321.67 58.89 o 20 6 1 56.17 62.53 38.30 o 22 6 1 21.52 -51.61 71.32 o -19 7 1 0.00 -34.65 34.65 o -17 7 1 121.38 156.94 43.49 o -15 7 1 167.06 135.37 24.06 o -13 7 1 40.40 49.04 40.40 o -11 7 1 36.45 16.22 31.72 o -9 7 1 0.22 10.70 30.05 o -7 7 1 1.13 -32.57 32.57 o -5 7 1 874.71 796.94 387.40 o -3 7 1 35.90 54.35 27.07 o -1 7 1 6.40 33.90 18.97 o 1 7 1 78.97 31.73 74.72 o 3 7 1 289.72 284.47 24.53 o 5 7 1 1309.11 1153.72 34.73 o 7 7 1 241.97 260.68 20.37 o 9 7 1 46.82 30.85 40.27 o 11 7 1 510.29 406.67 61.10 o 13 7 1 124.56 187.17 32.80 o 15 7 1 28.53 34.65 23.44 o 17 7 1 39.20 74.72 37.65 o 19 7 1 124.22 117.89 26.29 o -16 8 1 27.45 18.06 24.38 o -14 8 1 10.19 -8.81 36.63 o -12 8 1 108.46 150.11 30.11 o -10 8 1 79.57 136.67 37.14 o -8 8 1 0.16 11.85 33.82 o -6 8 1 1.73 34.29 49.08 o -4 8 1 98.73 55.08 23.01 o -2 8 1 3.34 13.53 69.44 o 0 8 1 224.86 234.33 20.10 o 2 8 1 81.47 58.65 32.47 o 4 8 1 36.95 54.38 31.90 o 6 8 1 9.01 -34.09 34.09 o 8 8 1 183.80 136.04 19.52 o 10 8 1 69.99 52.11 39.09 o 12 8 1 9.63 14.30 58.79 o 14 8 1 1.68 -4.56 38.36 o 16 8 1 10.68 14.61 37.83 o -11 9 1 87.59 95.75 32.75 o -9 9 1 0.00 15.82 41.34 o -7 9 1 4.87 -34.37 34.37 o -5 9 1 20.86 56.10 36.53 o -3 9 1 8.11 33.40 38.83 o -1 9 1 87.15 87.23 26.31 o 1 9 1 0.84 -1.99 35.46 o 3 9 1 127.50 8.87 72.67 o 5 9 1 7.40 9.77 33.49 o 7 9 1 34.38 9.57 78.79 o 9 9 1 15.16 47.51 24.24 o 11 9 1 0.39 38.80 23.76 o -2 10 1 30.01 55.91 40.79 o 0 10 1 5.39 32.62 39.91 o -28 0 2 61.37 14.50 46.53 o -26 0 2 14.14 -51.18 51.18 o -24 0 2 299.30 292.95 31.51 o -22 0 2 2589.32 2560.98 69.73 o -20 0 2 1628.97 1619.61 48.69 o -18 0 2 8.30 -7.87 36.78 o -16 0 2 1325.84 1463.70 44.29 o -14 0 2 51.34 42.33 28.10 o -12 0 2 92.24 51.01 27.30 o -10 0 2 1475.45 981.72 31.61 o -8 0 2 8595.66 7587.88 98.41 o -6 0 2 32.36 87.97 11.19 o -4 0 2 3613.05 3257.93 49.73 o -2 0 2 6086.22 5404.25 54.58 o 0 0 2 4592.57 4862.12 50.90 o 2 0 2 168298.41 174611.36 1941.84 o 4 0 2 3846.65 4054.68 61.50 o 6 0 2 187.29 213.26 14.32 o 8 0 2 18067.37 18221.62 164.80 o 10 0 2 1914.29 2024.51 53.27 o 12 0 2 1928.80 1805.61 56.21 o 14 0 2 168.67 165.40 18.80 o 16 0 2 252.26 276.94 23.63 o 18 0 2 10.94 23.71 40.09 o 20 0 2 506.89 680.97 34.65 o 22 0 2 77.86 -7.43 49.66 o 24 0 2 33.61 12.80 59.33 o 26 0 2 15.70 -46.44 56.10 o -27 1 2 8.89 4.65 48.23 o -25 1 2 286.21 269.41 32.13 o -23 1 2 3.75 11.18 43.13 o -21 1 2 45.83 -9.66 45.19 o -19 1 2 597.57 572.57 30.80 o -17 1 2 1141.81 1227.85 36.57 o -15 1 2 367.96 380.24 22.11 o -13 1 2 658.52 716.86 24.99 o -11 1 2 7988.09 8147.80 121.46 o -9 1 2 142.57 107.59 13.16 o -7 1 2 8386.86 7304.13 93.50 o -5 1 2 39289.52 38969.16 195.22 o -3 1 2 6701.33 6083.86 67.65 o -1 1 2 1487.30 856.39 22.82 o 1 1 2 1197.78 679.45 19.17 o 3 1 2 4.97 -21.30 21.30 o 5 1 2 3093.09 2567.09 55.66 o 7 1 2 2080.12 1976.62 55.06 o 9 1 2 1964.61 2560.38 68.12 o 11 1 2 4.22 34.63 22.46 o 13 1 2 1299.56 1378.57 39.99 o 15 1 2 207.95 269.59 23.99 o 17 1 2 130.43 39.56 41.70 o 19 1 2 0.01 0.00 40.09 o 21 1 2 758.57 735.86 37.61 o 23 1 2 10.18 40.36 45.99 o 25 1 2 24.74 -39.91 50.38 o 27 1 2 56.33 48.59 31.23 o -28 2 2 26.51 9.93 60.13 o -26 2 2 16.09 87.24 24.96 o -24 2 2 103.57 118.84 29.62 o -22 2 2 506.98 518.19 33.57 o -20 2 2 7.31 12.88 36.60 o -18 2 2 123.54 107.21 22.64 o -16 2 2 1166.84 1129.42 35.85 o -14 2 2 213.25 174.01 19.78 o -12 2 2 858.56 768.39 25.81 o -10 2 2 1652.18 1664.81 49.74 o -8 2 2 4882.35 5136.69 90.07 o -6 2 2 1280.69 1514.72 40.32 o -4 2 2 1238.73 1459.43 37.19 o -2 2 2 5760.08 5962.10 79.31 o 0 2 2 51354.05 55517.03 244.43 o 2 2 2 125.84 181.81 13.16 o 4 2 2 2368.79 2449.22 58.47 o 6 2 2 6090.55 5847.88 93.46 o 8 2 2 379.04 378.53 18.81 o 10 2 2 2122.31 2103.45 57.04 o 12 2 2 1.69 -4.21 27.83 o 14 2 2 15.19 19.42 33.73 o 16 2 2 348.15 342.14 26.05 o 18 2 2 488.27 481.59 30.89 o 20 2 2 100.19 63.18 43.04 o 22 2 2 6.24 51.09 49.12 o 24 2 2 21.80 -21.56 47.42 o 26 2 2 15.07 -14.32 49.03 o -27 3 2 79.08 4.92 61.48 o -25 3 2 268.01 286.67 32.94 o -23 3 2 566.86 433.42 32.68 o -21 3 2 81.69 109.80 25.06 o -19 3 2 0.40 -46.89 46.89 o -17 3 2 719.50 687.84 33.68 o -15 3 2 35.36 48.59 33.29 o -13 3 2 1782.84 1809.01 52.58 o -11 3 2 1325.59 1105.18 33.63 o -9 3 2 1856.49 1915.40 52.53 o -7 3 2 4105.16 4398.73 88.82 o -5 3 2 12070.17 11832.72 136.04 o -3 3 2 3561.47 3368.00 71.50 o -1 3 2 2817.52 2881.20 65.97 o 1 3 2 1010.62 865.86 26.64 o 3 3 2 1172.47 1596.09 44.24 o 5 3 2 6070.98 5696.35 99.00 o 7 3 2 626.73 654.54 23.47 o 9 3 2 3282.16 3642.32 94.05 o 11 3 2 2267.22 2194.32 64.75 o 13 3 2 534.28 401.08 26.06 o 15 3 2 1404.24 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