#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225083.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_2225083_Fobs loop_ _publ_author_name 'Li, De-Liang' 'Wu, Yang' 'Wang, Qiang' 'He, Gu' 'Yu, Luo-Ting' _publ_section_title ; N^4^-(3-Bromophenyl)quinazoline-4,6-diamine ; _journal_coeditor_code PB2020 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o447 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.241 _cell_angle_beta 96.790 _cell_angle_gamma 96.753 _cell_length_a 7.5579 _cell_length_b 11.7428 _cell_length_c 15.5541 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7597 _[local]_cod_data_source_file pb2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R91113F1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.90 _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' 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 0 202.27 205.81 5.59 o 2 0 0 614.79 516.94 14.22 o 4 0 0 116.67 111.44 7.16 o 5 0 0 3089.31 2966.85 127.02 o 6 0 0 1093.31 1080.03 49.38 o 7 0 0 27.68 33.35 22.97 o 8 0 0 226.58 228.92 32.24 o 9 0 0 171.86 168.92 139.05 o -9 1 0 133.92 201.74 138.96 o -8 1 0 1874.19 1972.50 118.66 o -7 1 0 4.69 19.21 13.08 o -6 1 0 877.68 751.65 22.48 o -5 1 0 1459.27 1436.56 30.29 o -4 1 0 672.68 780.71 14.19 o -3 1 0 1378.57 1249.75 31.22 o -2 1 0 378.82 378.59 8.44 o -1 1 0 6255.23 6349.11 38.06 o 0 1 0 423.94 371.76 18.27 o 1 1 0 31.96 40.29 4.22 o 2 1 0 528.13 627.34 18.42 o 3 1 0 326.67 424.24 10.51 o 4 1 0 742.59 710.44 19.87 o 5 1 0 1487.37 1384.68 49.70 o 6 1 0 3910.64 4263.91 126.22 o 7 1 0 183.69 186.68 50.92 o 8 1 0 2.34 21.20 23.62 o 9 1 0 34.16 14.87 16.18 o -9 2 0 27.09 41.92 31.27 o -8 2 0 1323.45 1416.55 69.80 o -7 2 0 14.07 15.40 4.62 o -6 2 0 0.58 5.19 4.48 o -5 2 0 10.39 19.55 4.83 o -4 2 0 1749.38 1643.62 25.74 o -3 2 0 4610.06 4056.63 33.98 o -2 2 0 20012.45 21322.29 224.01 o 0 2 0 3709.29 3473.77 33.86 o 1 2 0 3969.66 3619.01 52.40 o 2 2 0 196.74 204.42 11.70 o 3 2 0 2414.72 2347.82 124.39 o 4 2 0 1529.19 1566.04 55.32 o 5 2 0 13.51 20.77 6.65 o 6 2 0 129.93 155.79 59.73 o 7 2 0 259.02 300.99 36.13 o 8 2 0 194.73 105.44 35.53 o 9 2 0 136.11 66.52 28.01 o -9 3 0 27.80 44.98 43.68 o -8 3 0 149.00 81.27 44.53 o -7 3 0 27.00 45.29 11.29 o -6 3 0 640.04 548.40 14.99 o -5 3 0 1407.71 1426.72 26.49 o -4 3 0 298.75 373.48 8.18 o -3 3 0 119.01 166.41 5.73 o -2 3 0 6705.44 6488.64 114.39 o -1 3 0 7367.02 7161.94 57.20 o 0 3 0 37.23 50.43 6.11 o 1 3 0 354.00 341.68 10.38 o 2 3 0 2976.75 2702.67 50.81 o 3 3 0 8705.27 8037.49 134.94 o 4 3 0 8996.77 8957.84 536.84 o 5 3 0 1034.65 974.86 69.88 o 6 3 0 237.76 249.70 86.83 o 7 3 0 240.14 223.58 66.32 o 8 3 0 224.36 151.77 60.34 o 9 3 0 477.46 423.96 60.17 o -9 4 0 114.89 138.91 75.92 o -8 4 0 70.02 39.24 35.27 o -7 4 0 625.17 512.63 23.22 o -6 4 0 1360.94 1347.66 65.28 o -5 4 0 1211.22 1236.69 60.80 o -4 4 0 5404.89 5006.77 104.09 o -3 4 0 58.67 105.30 6.00 o -2 4 0 6782.95 6436.96 95.19 o -1 4 0 433.39 427.68 9.67 o 0 4 0 1670.13 1611.57 19.93 o 1 4 0 1033.39 971.46 19.71 o 2 4 0 518.26 588.86 27.97 o 3 4 0 1394.46 1341.02 76.46 o 4 4 0 3167.69 3101.11 88.20 o 5 4 0 129.94 148.89 13.00 o 6 4 0 290.40 215.75 96.41 o 7 4 0 51.94 68.51 33.81 o 8 4 0 1.45 28.67 20.07 o -9 5 0 68.84 40.02 51.50 o -8 5 0 44.59 43.77 30.72 o -7 5 0 85.19 33.18 18.15 o -6 5 0 0.02 7.48 4.48 o -5 5 0 728.18 747.82 17.13 o -4 5 0 3982.65 3877.39 113.54 o -3 5 0 697.64 591.10 14.58 o -2 5 0 85.64 77.69 7.75 o -1 5 0 399.78 370.10 13.37 o 0 5 0 591.82 510.10 23.05 o 1 5 0 7428.49 7095.75 366.10 o 2 5 0 5698.64 5392.21 144.85 o 3 5 0 15.11 34.01 10.47 o 4 5 0 110.04 101.71 21.58 o 5 5 0 585.74 546.93 156.67 o 6 5 0 407.80 407.45 159.10 o 7 5 0 837.22 750.31 74.18 o 8 5 0 44.93 43.57 16.96 o -9 6 0 35.03 25.97 24.24 o -8 6 0 142.53 221.51 122.43 o -7 6 0 806.75 980.93 49.08 o -6 6 0 1278.61 1461.17 57.01 o -5 6 0 223.30 196.86 23.27 o -4 6 0 543.80 496.32 20.45 o -3 6 0 587.29 545.61 16.28 o -2 6 0 331.11 313.98 11.35 o -1 6 0 16.19 10.23 6.90 o 0 6 0 127.05 131.13 37.74 o 1 6 0 4349.15 4072.01 108.14 o 2 6 0 2279.90 2187.28 47.99 o 3 6 0 3668.29 3917.87 118.25 o 4 6 0 1638.66 1520.63 102.05 o 5 6 0 130.16 137.07 57.92 o 6 6 0 566.27 461.15 181.91 o 7 6 0 959.27 1029.44 67.58 o 8 6 0 175.32 147.47 63.19 o -9 7 0 7.62 24.18 32.68 o -8 7 0 94.37 73.13 69.49 o -7 7 0 986.70 1037.97 34.01 o -6 7 0 346.65 457.29 29.58 o -5 7 0 95.24 119.75 42.61 o -4 7 0 203.02 196.07 9.99 o -3 7 0 25.87 34.00 8.61 o -2 7 0 2295.89 2282.67 90.96 o 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71.04 73.45 20.27 o 3 9 0 165.34 132.68 29.70 o 4 9 0 285.90 233.44 122.01 o 5 9 0 1399.59 1428.88 211.94 o 6 9 0 185.17 153.02 82.28 o -8 10 0 505.91 560.97 44.13 o -7 10 0 27.35 16.53 27.91 o -6 10 0 60.22 45.14 34.69 o -5 10 0 73.23 33.24 31.12 o -4 10 0 25.58 36.14 28.60 o -3 10 0 1499.92 1477.22 85.73 o -2 10 0 55.09 63.61 18.36 o -1 10 0 32.94 26.36 18.86 o 0 10 0 32.22 38.85 27.58 o 1 10 0 4.61 4.68 13.71 o 2 10 0 1936.85 1935.67 142.02 o 3 10 0 1144.21 1186.38 54.83 o 4 10 0 25.25 32.02 24.85 o 5 10 0 26.83 25.48 29.78 o -7 11 0 0.28 17.73 9.84 o -6 11 0 348.35 369.60 120.92 o -5 11 0 555.90 586.05 105.39 o -4 11 0 146.21 103.66 55.74 o -3 11 0 945.40 927.27 56.49 o -2 11 0 363.39 329.93 31.97 o -1 11 0 180.78 173.35 58.73 o 0 11 0 0.48 2.71 12.76 o 1 11 0 27.08 13.67 17.09 o 2 11 0 181.47 202.83 60.39 o 3 11 0 1162.47 1184.21 68.70 o 4 11 0 277.83 223.25 108.61 o 5 11 0 54.04 34.24 23.16 o -6 12 0 110.96 129.33 64.08 o -5 12 0 709.14 804.94 58.97 o -4 12 0 9.86 2.21 21.21 o -3 12 0 545.20 506.21 43.82 o -2 12 0 22.54 13.82 11.35 o -1 12 0 7.02 17.65 19.17 o 0 12 0 248.98 229.01 65.72 o 1 12 0 449.37 448.44 94.37 o 2 12 0 57.77 80.04 25.97 o 3 12 0 205.54 144.75 51.42 o 4 12 0 106.33 85.94 60.41 o -5 13 0 233.24 174.09 129.76 o -4 13 0 996.30 1069.26 192.35 o -3 13 0 79.01 58.80 54.80 o -2 13 0 0.28 9.53 11.94 o -1 13 0 24.42 -10.20 18.33 o 0 13 0 203.87 184.01 72.51 o 1 13 0 1072.41 1097.34 64.05 o 2 13 0 84.34 37.45 23.13 o -4 14 0 12.23 -9.50 44.58 o -3 14 0 3.26 32.93 30.20 o -2 14 0 204.62 173.82 85.65 o -1 14 0 82.78 44.19 22.13 o 0 14 0 12.14 13.04 20.11 o -1 -14 1 66.46 45.11 48.50 o 0 -14 1 0.29 9.77 13.64 o 1 -14 1 129.87 116.86 44.80 o 2 -14 1 254.49 169.69 90.98 o 3 -14 1 240.41 233.23 101.49 o 4 -14 1 3.39 5.05 34.41 o -3 -13 1 406.79 363.04 60.82 o -2 -13 1 68.93 41.72 29.03 o -1 -13 1 4.47 35.17 30.44 o 0 -13 1 3.13 11.97 15.09 o 1 -13 1 0.02 6.26 8.67 o 2 -13 1 84.98 70.70 59.68 o 3 -13 1 601.71 551.50 150.24 o 4 -13 1 349.70 330.56 172.83 o 5 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2529.63 89.62 o 2 -10 1 357.28 365.63 25.39 o 3 -10 1 735.47 664.06 71.73 o 4 -10 1 515.18 540.24 96.08 o 5 -10 1 59.14 66.63 44.29 o 6 -10 1 121.93 167.30 93.71 o 7 -10 1 129.23 152.19 77.65 o 8 -10 1 5.59 7.44 25.72 o -6 -9 1 102.89 82.33 44.72 o -5 -9 1 34.90 10.47 28.42 o -4 -9 1 0.68 5.09 12.14 o -3 -9 1 127.60 112.26 31.44 o -2 -9 1 2381.19 2594.88 95.88 o -1 -9 1 3714.60 4099.56 124.38 o 0 -9 1 419.35 422.62 38.59 o 1 -9 1 1.66 3.28 16.13 o 2 -9 1 406.47 419.78 23.93 o 3 -9 1 329.22 297.31 32.21 o 4 -9 1 1312.60 1324.30 47.94 o 5 -9 1 878.29 753.45 63.93 o 6 -9 1 7.88 23.15 15.92 o 7 -9 1 147.59 187.98 91.24 o 8 -9 1 304.93 287.44 30.68 o -7 -8 1 174.98 97.45 46.08 o -6 -8 1 222.34 182.28 90.40 o -5 -8 1 50.17 11.56 25.04 o -4 -8 1 5.00 17.31 9.38 o -3 -8 1 154.18 154.92 40.98 o -2 -8 1 722.65 717.30 35.30 o -1 -8 1 2245.20 2313.11 104.80 o 0 -8 1 2458.70 2582.33 74.29 o 1 -8 1 167.55 214.99 44.77 o 2 -8 1 62.06 75.72 14.30 o 3 -8 1 766.41 750.92 19.24 o 4 -8 1 2187.40 2197.43 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12810.82 171.74 o 1 -4 1 1280.85 1196.34 31.66 o 2 -4 1 144.88 134.48 4.93 o 3 -4 1 2064.66 2370.13 66.80 o 4 -4 1 1.58 3.64 2.95 o 5 -4 1 772.80 659.33 21.37 o 6 -4 1 699.72 586.54 20.26 o 7 -4 1 32.77 72.07 22.50 o 8 -4 1 460.24 530.21 131.77 o 9 -4 1 6.30 35.68 30.05 o -9 -3 1 175.36 156.45 55.59 o -8 -3 1 531.92 494.21 47.08 o -7 -3 1 123.95 169.47 43.73 o -6 -3 1 1529.94 1593.63 87.78 o -5 -3 1 1173.40 1104.14 73.13 o -4 -3 1 46.14 42.23 10.55 o -3 -3 1 23.99 31.69 6.93 o -2 -3 1 0.14 6.05 3.21 o -1 -3 1 2965.51 2614.92 27.78 o 0 -3 1 12918.36 13468.02 266.03 o 1 -3 1 4828.60 4292.99 30.25 o 2 -3 1 17.15 17.06 5.72 o 3 -3 1 568.40 590.30 13.09 o 4 -3 1 905.98 945.78 16.79 o 5 -3 1 1651.59 1705.89 32.33 o 6 -3 1 4442.84 4447.92 67.52 o 7 -3 1 353.08 312.00 15.44 o 8 -3 1 56.92 56.46 40.14 o 9 -3 1 250.15 190.28 141.30 o -9 -2 1 97.40 97.86 40.45 o -8 -2 1 784.54 971.45 48.33 o -7 -2 1 14.50 24.76 11.58 o -6 -2 1 607.79 653.47 33.94 o -5 -2 1 267.95 327.49 45.90 o -4 -2 1 19.99 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