#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215131.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_2215131_Fobs loop_ _publ_author_name 'Wang, Junyan' 'Johnson, Dave M.' 'Tiekink, Edward R. T.' _publ_section_title ; 5-Amino-4-bromo-2-benzofuran-1(3H)-one ; _journal_coeditor_code HB2505 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3771 _journal_volume 63 _journal_year 2007 _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 93.287 _cell_angle_gamma 90.000 _cell_length_a 14.3526 _cell_length_b 15.0896 _cell_length_c 7.5017 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file hb2505Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.90 _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+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 2 0 0 18013.56 17165.64 115.48 o 3 0 0 5336.15 5955.20 112.75 o 4 0 0 21388.29 24883.85 304.58 o 5 0 0 1161.16 917.06 26.63 o 6 0 0 4796.31 4516.66 54.21 o 7 0 0 5358.40 5481.91 49.07 o 8 0 0 221.36 331.42 20.37 o 9 0 0 602.89 542.45 25.61 o 10 0 0 781.98 744.24 44.88 o 11 0 0 3369.47 3544.79 62.04 o 12 0 0 74.68 63.82 12.24 o 13 0 0 2077.33 2194.83 68.22 o 14 0 0 1072.17 965.09 117.38 o 15 0 0 3495.70 3692.34 166.54 o 16 0 0 1.14 23.05 34.15 o 17 0 0 4410.58 4691.10 277.10 o 2 1 0 7755.94 9163.45 66.20 o 3 1 0 118.23 132.29 10.84 o 4 1 0 11970.57 12342.24 63.96 o 5 1 0 8018.19 8790.32 61.16 o 6 1 0 17063.64 17616.53 68.05 o 7 1 0 10675.75 10941.73 81.75 o 8 1 0 19247.41 20245.14 118.52 o 9 1 0 6535.94 6845.94 60.62 o 10 1 0 4929.74 4701.48 48.13 o 11 1 0 9752.83 9655.03 120.59 o 12 1 0 1369.17 1322.63 37.10 o 13 1 0 7167.18 7508.43 129.37 o 14 1 0 32.12 36.39 10.20 o 15 1 0 138.47 81.49 15.94 o 16 1 0 114.74 111.45 23.25 o 17 1 0 187.49 162.36 24.77 o 0 2 0 25973.94 20778.67 271.17 o 1 2 0 1740.19 1446.85 11.24 o 2 2 0 13062.73 12683.51 107.82 o 3 2 0 2458.99 2282.66 21.64 o 4 2 0 13431.04 13753.45 51.70 o 5 2 0 8258.89 8039.44 52.01 o 6 2 0 4882.59 5333.39 30.00 o 7 2 0 2903.10 2320.45 36.34 o 8 2 0 46.89 54.93 6.79 o 9 2 0 29.53 31.12 7.20 o 10 2 0 1752.11 1659.51 23.59 o 11 2 0 279.32 287.12 16.65 o 12 2 0 969.64 925.58 47.56 o 13 2 0 38.93 47.61 9.80 o 14 2 0 226.60 175.61 20.56 o 15 2 0 1475.98 1587.12 88.44 o 16 2 0 220.29 257.22 31.78 o 17 2 0 1101.30 1050.07 93.01 o 1 3 0 26435.96 23691.70 110.34 o 2 3 0 5490.72 5337.49 42.31 o 3 3 0 9132.62 9360.33 43.33 o 4 3 0 5168.27 4156.70 32.35 o 5 3 0 8778.45 9419.77 38.94 o 6 3 0 4751.26 4647.14 50.96 o 7 3 0 1599.00 2042.91 24.17 o 8 3 0 2853.46 2738.37 24.08 o 9 3 0 1698.51 1766.27 22.40 o 10 3 0 524.00 616.00 21.63 o 11 3 0 1155.33 1040.45 37.42 o 12 3 0 180.79 183.60 21.64 o 13 3 0 1394.61 1363.20 41.37 o 14 3 0 2331.36 2408.78 89.59 o 15 3 0 84.99 79.08 12.40 o 16 3 0 1712.19 1830.48 77.14 o 17 3 0 0.30 23.23 11.56 o 0 4 0 2.30 126.38 11.66 o 1 4 0 911.10 709.02 9.70 o 2 4 0 3599.55 4132.42 28.34 o 3 4 0 11373.90 11086.20 56.50 o 4 4 0 3228.89 3557.36 28.55 o 5 4 0 15177.86 14967.14 67.92 o 6 4 0 7738.34 8112.29 55.12 o 7 4 0 4798.82 4354.63 32.75 o 8 4 0 9111.64 9362.29 59.48 o 9 4 0 7285.39 7568.35 68.95 o 10 4 0 6395.17 6178.83 59.12 o 11 4 0 2075.79 2250.33 34.64 o 12 4 0 2707.04 2606.69 55.14 o 13 4 0 135.82 163.07 17.78 o 14 4 0 2900.71 3046.48 105.55 o 15 4 0 90.61 86.01 17.19 o 16 4 0 230.02 158.36 29.59 o 17 4 0 3.31 0.82 16.01 o 1 5 0 22536.27 20448.82 156.45 o 2 5 0 602.82 458.22 11.01 o 3 5 0 24087.90 24119.63 92.80 o 4 5 0 3664.19 4500.93 33.82 o 5 5 0 6561.26 7034.43 49.36 o 6 5 0 15.97 17.83 9.78 o 7 5 0 4035.83 4256.75 40.98 o 8 5 0 1.88 13.71 7.23 o 9 5 0 76.65 146.10 10.42 o 10 5 0 821.11 832.87 29.69 o 11 5 0 1000.18 927.32 29.40 o 12 5 0 3607.45 3661.03 82.86 o 13 5 0 63.35 38.60 14.64 o 14 5 0 1200.64 1193.43 63.56 o 15 5 0 3.67 32.84 14.75 o 16 5 0 2376.53 2450.78 111.02 o 17 5 0 21.94 8.28 14.35 o 0 6 0 3037.18 3424.57 35.89 o 1 6 0 46.76 18.44 3.84 o 2 6 0 182.53 247.41 9.46 o 3 6 0 980.05 963.23 15.60 o 4 6 0 646.87 646.75 11.81 o 5 6 0 1807.34 1602.35 23.23 o 6 6 0 7690.48 8640.20 58.26 o 7 6 0 4375.82 4723.16 40.87 o 8 6 0 1847.09 1741.96 23.11 o 9 6 0 1791.41 1843.66 33.85 o 10 6 0 2891.12 2880.66 42.71 o 11 6 0 5104.18 5382.18 97.44 o 12 6 0 274.77 183.53 32.28 o 13 6 0 9.96 30.38 25.24 o 14 6 0 946.72 1027.92 55.54 o 15 6 0 47.57 31.03 20.40 o 16 6 0 2.36 6.54 10.02 o 17 6 0 106.90 50.42 19.29 o 1 7 0 2167.38 2045.51 67.56 o 2 7 0 1415.20 1457.92 21.26 o 3 7 0 3525.94 3494.60 31.00 o 4 7 0 1.45 16.59 5.11 o 5 7 0 168.84 200.98 9.19 o 6 7 0 181.71 159.12 8.40 o 7 7 0 27.51 49.27 8.01 o 8 7 0 230.56 209.73 14.08 o 9 7 0 1087.22 1062.54 24.39 o 10 7 0 958.41 898.97 22.12 o 11 7 0 46.47 21.74 7.96 o 12 7 0 58.95 65.59 13.94 o 13 7 0 4.02 42.58 15.58 o 14 7 0 209.78 241.23 35.35 o 15 7 0 91.27 127.91 24.26 o 16 7 0 312.63 264.65 42.66 o 0 8 0 21.06 44.02 9.36 o 1 8 0 3.22 19.70 5.79 o 2 8 0 2571.98 2853.56 55.43 o 3 8 0 301.06 411.32 12.43 o 4 8 0 3277.15 3371.33 29.26 o 5 8 0 1387.57 1159.53 24.24 o 6 8 0 1832.79 1902.28 22.06 o 7 8 0 328.98 350.86 13.23 o 8 8 0 317.48 290.97 13.85 o 9 8 0 36.01 58.14 7.86 o 10 8 0 186.77 134.02 15.58 o 11 8 0 14.99 7.90 6.50 o 12 8 0 586.39 557.61 42.22 o 13 8 0 192.81 171.17 18.03 o 14 8 0 362.22 334.40 29.40 o 15 8 0 159.96 82.74 24.36 o 16 8 0 119.37 83.45 20.87 o 1 9 0 5504.59 5664.44 39.97 o 2 9 0 419.06 493.19 21.79 o 3 9 0 8699.53 8904.64 67.93 o 4 9 0 19.35 52.63 7.17 o 5 9 0 2764.01 2914.97 33.70 o 6 9 0 236.95 225.35 14.96 o 7 9 0 2834.97 3011.95 32.22 o 8 9 0 103.73 113.16 9.92 o 9 9 0 1893.81 2008.52 40.51 o 10 9 0 420.13 384.95 21.66 o 11 9 0 31.82 39.32 9.48 o 12 9 0 984.00 979.12 39.22 o 13 9 0 60.00 42.68 9.30 o 14 9 0 1231.69 1263.21 60.69 o 15 9 0 92.53 40.43 21.70 o 0 10 0 4963.38 6197.68 69.69 o 1 10 0 642.39 800.13 18.14 o 2 10 0 2027.20 1864.66 54.48 o 3 10 0 472.03 334.87 28.28 o 4 10 0 2246.22 2404.32 36.21 o 5 10 0 1203.77 1207.88 30.10 o 6 10 0 3354.30 3495.07 62.99 o 7 10 0 927.52 1067.37 25.51 o 8 10 0 3883.32 4110.43 63.69 o 9 10 0 699.80 709.63 31.67 o 10 10 0 481.74 567.28 43.19 o 11 10 0 528.82 647.07 33.94 o 12 10 0 352.05 262.12 41.91 o 13 10 0 1060.02 1111.69 52.59 o 14 10 0 128.58 123.74 25.28 o 15 10 0 355.12 395.55 41.26 o 1 11 0 3875.70 4333.75 43.75 o 2 11 0 135.68 145.32 16.48 o 3 11 0 762.97 811.52 52.88 o 4 11 0 71.92 77.35 11.99 o 5 11 0 3057.67 3120.35 51.73 o 6 11 0 89.51 63.19 9.09 o 7 11 0 501.88 461.29 35.53 o 8 11 0 18.68 12.94 7.62 o 9 11 0 401.95 370.12 40.56 o 10 11 0 6.03 25.66 11.72 o 11 11 0 3.90 8.54 6.08 o 12 11 0 414.09 368.36 31.41 o 13 11 0 25.04 42.96 17.56 o 14 11 0 519.00 577.42 44.37 o 0 12 0 351.49 403.40 62.40 o 1 12 0 542.38 617.90 20.24 o 2 12 0 3463.12 3940.58 46.57 o 3 12 0 594.49 596.82 43.64 o 4 12 0 11.16 37.96 7.92 o 5 12 0 1940.18 2062.38 136.01 o 6 12 0 0.20 10.86 8.31 o 7 12 0 44.99 29.96 7.03 o 8 12 0 132.01 81.06 15.83 o 9 12 0 581.40 620.19 55.05 o 10 12 0 93.21 38.06 21.49 o 11 12 0 166.59 133.34 25.83 o 12 12 0 104.95 56.65 16.06 o 13 12 0 82.25 96.28 41.30 o 1 13 0 723.65 802.62 28.22 o 2 13 0 307.81 322.94 28.71 o 3 13 0 28.13 26.20 11.51 o 4 13 0 44.07 35.62 7.91 o 5 13 0 722.13 527.60 68.85 o 6 13 0 1897.59 1918.24 107.40 o 7 13 0 867.13 953.98 32.37 o 8 13 0 448.47 649.26 41.54 o 9 13 0 808.15 910.56 115.08 o 10 13 0 158.17 109.42 26.49 o 11 13 0 989.19 1148.57 56.57 o 12 13 0 105.54 98.90 40.19 o 13 13 0 515.75 546.50 42.69 o 0 14 0 2993.70 3565.37 82.69 o 1 14 0 126.92 125.90 13.72 o 2 14 0 3566.65 4311.03 82.75 o 3 14 0 106.29 107.98 12.66 o 4 14 0 1491.04 1856.48 57.43 o 5 14 0 62.88 53.69 15.02 o 6 14 0 1088.37 1148.69 82.26 o 7 14 0 3.34 12.55 23.19 o 8 14 0 240.04 220.02 20.10 o 9 14 0 158.74 127.15 34.60 o 10 14 0 28.26 -0.97 12.66 o 11 14 0 211.80 139.74 25.59 o 12 14 0 47.72 55.57 19.27 o 1 15 0 42.36 32.14 11.65 o 2 15 0 342.98 415.77 27.16 o 3 15 0 412.23 384.02 31.05 o 4 15 0 1598.60 1831.41 119.34 o 5 15 0 115.16 98.44 21.75 o 6 15 0 985.79 1063.04 60.54 o 7 15 0 421.48 300.30 34.66 o 8 15 0 740.32 850.51 74.70 o 9 15 0 1096.23 1133.71 116.84 o 10 15 0 1063.52 1298.58 76.51 o 0 16 0 728.00 644.97 59.56 o 1 16 0 114.31 87.54 11.46 o 2 16 0 789.21 1194.57 53.00 o 3 16 0 68.94 37.76 8.94 o 4 16 0 323.14 234.88 21.72 o 5 16 0 47.20 37.98 11.24 o 6 16 0 111.90 116.69 25.46 o 7 16 0 10.13 29.54 24.40 o 8 16 0 44.49 23.71 5.72 o 9 16 0 6.61 39.97 20.92 o 1 17 0 209.07 210.05 35.23 o 2 17 0 18.39 20.52 5.38 o 3 17 0 367.42 361.45 57.55 o 4 17 0 46.83 53.68 14.11 o 5 17 0 23.02 35.32 12.08 o 6 17 0 135.14 163.85 41.86 o 7 17 0 1.87 29.75 19.42 o 0 18 0 1.68 15.71 10.12 o 1 18 0 2.65 2.20 4.86 o 2 18 0 10.12 17.18 6.31 o 3 18 0 20.53 17.35 7.20 o 4 18 0 108.26 58.31 15.64 o 5 18 0 350.69 354.98 60.52 o -17 1 1 344.50 324.08 33.06 o -16 1 1 39.91 62.51 12.52 o -15 1 1 748.99 775.03 51.81 o -14 1 1 73.46 69.23 7.87 o -13 1 1 62.78 78.42 9.95 o -12 1 1 277.11 240.86 15.45 o -11 1 1 980.33 1105.27 19.98 o -10 1 1 896.38 943.95 24.27 o -9 1 1 1545.23 1638.18 20.72 o -8 1 1 1571.29 1385.46 22.58 o -7 1 1 168.63 224.14 13.95 o -6 1 1 3989.14 4250.98 32.53 o -5 1 1 82.21 156.89 9.21 o -4 1 1 5676.32 5401.06 52.03 o -3 1 1 301.28 508.99 10.33 o -2 1 1 624.29 762.06 7.51 o -1 1 1 14.77 4.45 2.47 o 0 1 1 1197.51 1098.35 11.35 o 1 1 1 4026.02 3985.89 29.70 o 2 1 1 2679.95 2769.62 30.71 o 3 1 1 1360.74 1192.83 14.85 o 4 1 1 1790.09 2018.72 20.10 o 5 1 1 190.80 170.27 8.90 o 6 1 1 158.47 88.12 7.31 o 7 1 1 1814.87 1728.92 26.41 o 8 1 1 68.73 72.89 7.23 o 9 1 1 1644.29 1707.19 23.44 o 10 1 1 769.97 676.65 24.14 o 11 1 1 1186.32 1171.39 22.96 o 12 1 1 1.26 33.98 10.64 o 13 1 1 1910.89 1965.01 57.56 o 14 1 1 213.34 220.39 22.35 o 15 1 1 627.54 542.28 54.46 o 16 1 1 1.07 9.14 12.53 o 17 1 1 483.16 410.59 42.42 o -17 2 1 299.86 271.50 34.22 o -16 2 1 519.35 483.45 49.97 o -15 2 1 624.69 495.57 59.89 o -14 2 1 538.58 509.54 35.53 o -13 2 1 3667.19 3999.85 77.78 o -12 2 1 599.20 487.45 28.81 o -11 2 1 5283.82 5549.90 64.32 o -10 2 1 4206.31 4171.25 40.19 o -9 2 1 4605.28 4892.87 40.83 o -8 2 1 1033.39 1006.20 17.88 o -7 2 1 6410.43 6742.35 39.40 o -6 2 1 4980.52 5105.90 29.71 o -5 2 1 3968.69 4315.58 31.78 o -4 2 1 5059.04 5759.39 31.74 o -3 2 1 1204.09 1222.99 19.04 o -2 2 1 1229.41 1297.71 13.54 o -1 2 1 6424.28 6134.88 28.48 o 0 2 1 6484.69 5746.26 69.94 o 1 2 1 229.47 205.52 7.63 o 2 2 1 3411.80 4061.80 36.26 o 3 2 1 3845.41 3742.55 30.42 o 4 2 1 20955.10 22027.06 80.06 o 5 2 1 6864.94 7662.48 43.82 o 6 2 1 9604.30 10233.83 52.84 o 7 2 1 928.72 848.80 17.26 o 8 2 1 11260.55 12051.96 75.03 o 9 2 1 1412.69 1519.68 28.14 o 10 2 1 4077.31 4029.44 44.38 o 11 2 1 2603.68 2570.59 53.53 o 12 2 1 1355.34 1256.78 63.77 o 13 2 1 26.15 42.11 11.06 o 14 2 1 782.63 664.85 43.05 o 15 2 1 57.27 52.54 11.33 o 16 2 1 489.31 444.27 40.58 o 17 2 1 19.57 48.25 23.03 o -17 3 1 1957.66 2246.13 124.92 o -16 3 1 4.46 60.23 12.58 o -15 3 1 2468.42 2265.34 146.44 o -14 3 1 114.79 109.91 11.33 o -13 3 1 1566.98 1661.40 46.02 o -12 3 1 341.79 290.10 22.14 o -11 3 1 180.55 185.02 12.94 o -10 3 1 24.86 49.24 9.53 o -9 3 1 104.83 86.26 7.50 o -8 3 1 2017.46 2074.81 30.78 o -7 3 1 405.69 388.17 11.85 o -6 3 1 10997.75 11437.57 66.50 o -5 3 1 1546.43 1430.94 15.59 o -4 3 1 9480.33 9681.69 80.00 o -3 3 1 5682.20 6172.34 47.24 o -2 3 1 32716.86 31548.56 301.88 o -1 3 1 3839.89 4107.84 50.38 o 0 3 1 25198.95 24328.65 346.33 o 1 3 1 212.49 303.67 10.69 o 2 3 1 9299.93 8848.45 48.44 o 3 3 1 4.75 24.79 5.34 o 4 3 1 7870.63 8086.00 35.47 o 5 3 1 219.33 212.11 9.53 o 6 3 1 2140.94 2026.05 23.60 o 7 3 1 308.22 276.69 11.01 o 8 3 1 14.53 32.71 9.10 o 9 3 1 2753.40 2786.90 31.66 o 10 3 1 286.55 285.48 14.87 o 11 3 1 2065.40 2135.14 32.92 o 12 3 1 1646.35 1601.35 49.15 o 13 3 1 1989.12 2069.95 68.96 o 14 3 1 231.76 252.55 26.24 o 15 3 1 4071.70 4330.96 179.12 o 16 3 1 127.51 121.63 19.91 o 17 3 1 1833.82 1848.55 99.94 o -17 4 1 212.57 182.24 23.53 o -16 4 1 2.69 26.59 11.35 o -15 4 1 818.20 862.98 54.46 o -14 4 1 38.71 42.43 16.14 o -13 4 1 182.35 166.93 16.38 o -12 4 1 689.86 643.19 31.79 o -11 4 1 3097.81 3175.55 42.82 o -10 4 1 1519.86 1365.12 22.65 o -9 4 1 4678.28 4920.95 50.95 o -8 4 1 2567.01 2422.72 28.23 o -7 4 1 1672.71 1712.65 31.68 o -6 4 1 4394.44 4400.16 27.59 o -5 4 1 707.10 835.34 13.01 o -4 4 1 97.15 51.79 4.76 o -3 4 1 310.93 320.50 9.08 o -2 4 1 55.66 87.97 4.63 o -1 4 1 4185.73 2684.30 30.37 o 0 4 1 62.26 2.61 4.43 o 1 4 1 3830.95 3593.36 24.59 o 2 4 1 9258.66 7731.96 62.63 o 3 4 1 358.80 121.52 7.21 o 4 4 1 5103.77 5317.60 42.71 o 5 4 1 53.46 27.30 6.08 o 6 4 1 5132.77 4915.58 32.18 o 7 4 1 3788.16 3986.28 31.44 o 8 4 1 3185.73 3153.48 34.13 o 9 4 1 2776.37 2686.60 30.38 o 10 4 1 656.22 640.56 24.67 o 11 4 1 1101.47 984.35 25.90 o 12 4 1 418.22 373.94 26.09 o 13 4 1 393.86 435.70 41.44 o 14 4 1 316.33 249.62 27.10 o 15 4 1 35.64 30.70 13.44 o 16 4 1 171.87 135.70 21.72 o 17 4 1 57.78 24.02 13.36 o -17 5 1 499.21 474.83 39.01 o -16 5 1 289.74 285.18 33.21 o -15 5 1 450.95 494.45 51.66 o -14 5 1 927.14 898.02 79.90 o -13 5 1 60.27 42.19 19.16 o -12 5 1 1345.31 1320.45 35.33 o -11 5 1 567.90 582.28 30.79 o -10 5 1 990.14 882.67 25.08 o -9 5 1 3429.80 3400.20 39.25 o -8 5 1 1575.05 1414.69 19.75 o -7 5 1 2717.95 2389.55 27.53 o -6 5 1 1020.23 1039.03 15.96 o -5 5 1 3061.84 2592.63 31.21 o -4 5 1 3788.29 3544.17 29.71 o -3 5 1 630.28 343.44 9.45 o -2 5 1 2657.37 2119.61 21.24 o -1 5 1 377.26 507.90 14.20 o 0 5 1 5323.46 4167.03 95.86 o 1 5 1 390.25 194.79 8.58 o 2 5 1 9444.93 8983.78 34.16 o 3 5 1 4467.17 3957.10 30.42 o 4 5 1 1.31 17.03 3.67 o 5 5 1 4010.92 3140.88 22.85 o 6 5 1 51.50 36.24 6.33 o 7 5 1 973.96 839.51 18.21 o 8 5 1 2046.38 1870.15 23.18 o 9 5 1 1341.03 1224.26 22.41 o 10 5 1 3836.86 3799.48 48.96 o 11 5 1 405.73 370.35 30.72 o 12 5 1 1398.84 1429.09 46.87 o 13 5 1 45.06 71.85 17.84 o 14 5 1 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