#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:26:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212640.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_2212640_Fobs loop_ _publ_author_name 'Li, Jian' 'Liang, Zu-Pei' 'Sun, Xiao-Zheng' _publ_section_title ; 5-Bromo-2-p-tolylisoindoline-1,3-dione ; _journal_coeditor_code LH2315 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1504 _journal_page_last o1505 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.526 _cell_angle_gamma 90.000 _cell_length_a 8.1771 _cell_length_b 15.5882 _cell_length_c 10.1816 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7990 _cod_data_source_file lh2315Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70117B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.40 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 76399.61 72733.08 1080.68 o 4 0 0 13031.19 13238.13 147.39 o 6 0 0 613.97 626.03 26.26 o 8 0 0 77.51 72.13 21.92 o 10 0 0 23.90 27.98 41.34 o 1 1 0 167.84 125.47 6.39 o 2 1 0 7174.23 7834.85 76.16 o 3 1 0 539.68 591.03 10.56 o 4 1 0 402.52 395.22 10.39 o 5 1 0 14.48 10.99 6.07 o 6 1 0 23.56 14.57 13.34 o 7 1 0 26.53 10.18 11.97 o 8 1 0 2.16 0.74 15.83 o 9 1 0 2.87 9.76 31.71 o 10 1 0 2.17 -6.01 26.74 o 0 2 0 18764.51 17798.53 331.34 o 1 2 0 530.44 538.72 9.60 o 2 2 0 44495.43 44343.76 551.51 o 3 2 0 269.96 235.18 8.41 o 4 2 0 11626.15 12109.15 106.69 o 5 2 0 233.70 220.09 10.42 o 6 2 0 1942.75 1843.79 31.34 o 7 2 0 147.76 143.77 14.58 o 8 2 0 89.87 93.87 25.57 o 9 2 0 10.51 -14.08 20.51 o 10 2 0 34.61 26.55 64.64 o 1 3 0 2668.27 2732.67 34.69 o 2 3 0 1150.44 1258.66 30.77 o 3 3 0 19.17 12.70 4.62 o 4 3 0 3984.80 4204.82 43.57 o 5 3 0 160.80 166.09 9.95 o 6 3 0 1540.50 1429.49 35.09 o 7 3 0 56.04 110.25 14.17 o 8 3 0 105.02 97.79 18.62 o 9 3 0 21.77 0.77 44.69 o 0 4 0 9103.31 8916.13 122.24 o 1 4 0 17586.25 17959.92 235.40 o 2 4 0 5728.97 5843.51 70.14 o 3 4 0 2484.69 2445.34 44.86 o 4 4 0 2212.65 2150.14 30.23 o 5 4 0 99.51 121.88 9.74 o 6 4 0 2010.87 1950.06 29.01 o 7 4 0 15.21 13.08 14.48 o 8 4 0 555.57 518.71 27.34 o 9 4 0 10.84 16.34 21.39 o 1 5 0 320.85 345.02 15.39 o 2 5 0 857.87 807.04 23.13 o 3 5 0 159.85 165.02 9.01 o 4 5 0 303.82 342.09 13.38 o 5 5 0 233.37 258.58 13.35 o 6 5 0 62.79 65.27 10.47 o 7 5 0 515.92 507.19 27.58 o 8 5 0 135.71 100.97 20.66 o 9 5 0 13.34 25.18 21.84 o 0 6 0 2730.10 2833.72 48.47 o 1 6 0 6596.54 6398.29 66.87 o 2 6 0 694.57 669.38 17.53 o 3 6 0 4108.24 4301.89 85.13 o 4 6 0 987.02 956.57 24.69 o 5 6 0 1647.64 1652.56 32.34 o 6 6 0 20.78 32.08 12.11 o 7 6 0 21.98 24.84 17.43 o 8 6 0 66.05 51.71 21.46 o 9 6 0 2.42 8.50 21.93 o 1 7 0 16.68 27.92 6.20 o 2 7 0 78.71 68.97 7.10 o 3 7 0 74.16 98.56 10.45 o 4 7 0 32.40 21.63 10.14 o 5 7 0 9.96 13.28 10.46 o 6 7 0 33.10 16.78 14.87 o 7 7 0 9.19 -5.85 14.77 o 8 7 0 1.22 -19.72 19.72 o 9 7 0 58.03 51.13 26.51 o 0 8 0 1.03 3.90 9.86 o 1 8 0 7671.62 7834.67 133.63 o 2 8 0 39.15 25.24 7.71 o 3 8 0 4376.71 4275.24 94.79 o 4 8 0 6.21 -3.48 10.25 o 5 8 0 1048.99 1110.40 34.79 o 6 8 0 39.57 44.37 18.95 o 7 8 0 764.83 745.94 26.68 o 8 8 0 33.34 48.35 22.06 o 9 8 0 101.52 79.97 31.86 o 1 9 0 0.07 -5.71 7.33 o 2 9 0 1.99 4.35 7.73 o 3 9 0 65.56 77.16 9.66 o 4 9 0 0.10 -10.80 10.80 o 5 9 0 29.64 9.76 18.99 o 6 9 0 116.83 122.72 24.03 o 7 9 0 72.39 52.54 66.96 o 8 9 0 5.37 -26.95 26.95 o 0 10 0 29.01 20.07 12.88 o 1 10 0 4328.07 4191.60 79.38 o 2 10 0 22.58 7.59 9.07 o 3 10 0 2379.98 2412.70 36.75 o 4 10 0 97.50 71.65 14.55 o 5 10 0 1112.67 1041.78 40.69 o 6 10 0 35.47 40.20 22.82 o 7 10 0 223.48 238.45 31.13 o 8 10 0 8.44 -28.71 28.71 o 1 11 0 2.52 6.74 10.27 o 2 11 0 167.46 179.11 13.35 o 3 11 0 126.81 130.08 15.73 o 4 11 0 185.47 212.45 24.60 o 5 11 0 116.89 114.88 24.26 o 6 11 0 6.11 -13.85 22.72 o 7 11 0 34.78 20.48 27.21 o 8 11 0 1.56 -30.26 30.88 o 0 12 0 1724.13 1714.26 69.10 o 1 12 0 2733.38 2550.82 40.09 o 2 12 0 1035.85 1042.90 25.41 o 3 12 0 1539.41 1595.02 43.24 o 4 12 0 195.61 248.09 31.49 o 5 12 0 424.72 447.60 34.14 o 6 12 0 36.14 45.37 27.46 o 7 12 0 18.55 11.91 30.10 o 1 13 0 33.25 18.03 14.02 o 2 13 0 19.95 6.13 20.15 o 3 13 0 22.73 6.43 20.30 o 4 13 0 7.49 16.27 22.22 o 5 13 0 0.57 -7.95 24.29 o 6 13 0 3.09 -24.09 24.09 o 7 13 0 0.04 -19.04 30.48 o 0 14 0 844.35 944.18 36.46 o 1 14 0 1373.06 1322.43 31.50 o 2 14 0 795.98 837.16 25.52 o 3 14 0 448.08 494.82 35.87 o 4 14 0 307.23 366.63 35.38 o 5 14 0 68.20 54.31 34.63 o 6 14 0 46.32 69.34 30.80 o 7 14 0 9.52 -0.52 42.89 o 1 15 0 130.70 128.24 16.81 o 2 15 0 6.53 -10.57 17.46 o 3 15 0 181.94 153.08 28.55 o 4 15 0 42.58 57.67 46.40 o 5 15 0 65.45 65.14 40.97 o 6 15 0 12.90 5.26 32.10 o 0 16 0 861.95 852.53 39.77 o 1 16 0 0.17 -7.91 16.56 o 2 16 0 534.64 530.36 51.24 o 3 16 0 37.41 45.63 28.99 o 4 16 0 178.58 201.44 32.78 o 5 16 0 15.91 11.39 30.69 o 1 17 0 2.08 -13.24 19.51 o 2 17 0 3.83 -19.53 27.72 o 3 17 0 31.98 0.60 29.58 o 4 17 0 1.40 10.45 30.46 o 0 18 0 252.18 244.24 33.98 o 1 18 0 17.70 26.69 22.63 o 2 18 0 147.14 144.51 34.38 o 3 18 0 9.34 -17.83 30.42 o 1 19 0 0.72 12.32 30.79 o 2 19 0 26.11 -27.68 29.38 o -9 0 1 63.40 129.27 40.53 o -7 0 1 301.22 362.38 26.59 o -5 0 1 2657.29 2529.57 37.54 o -3 0 1 57.09 99.22 9.15 o -1 0 1 3620.36 3667.23 72.28 o 1 0 1 630.01 484.38 16.54 o 3 0 1 3699.66 3460.53 81.21 o 5 0 1 1449.90 1443.78 26.35 o 7 0 1 1054.14 1061.69 58.29 o 9 0 1 31.12 54.12 35.29 o -10 1 1 19.69 30.62 29.25 o -9 1 1 9.47 5.38 24.64 o -8 1 1 62.14 47.89 17.04 o -7 1 1 0.34 -0.63 11.50 o -6 1 1 276.11 318.48 15.31 o -5 1 1 729.69 829.78 13.26 o -4 1 1 158.03 151.82 7.38 o -3 1 1 6297.07 6518.61 59.00 o -2 1 1 1100.25 1126.14 14.30 o -1 1 1 1275.45 1322.69 31.08 o 0 1 1 3.54 6.40 3.51 o 1 1 1 2591.35 2686.15 40.46 o 2 1 1 1856.58 1972.07 27.02 o 3 1 1 1018.86 1080.49 17.34 o 4 1 1 156.67 154.88 9.35 o 5 1 1 450.34 461.46 12.75 o 6 1 1 210.16 211.13 14.18 o 7 1 1 248.58 245.78 17.38 o 8 1 1 24.55 1.57 14.01 o 9 1 1 0.03 -17.17 20.25 o -10 2 1 2.94 -26.15 26.15 o -9 2 1 26.65 14.65 21.85 o -8 2 1 55.02 39.49 18.88 o -7 2 1 141.69 166.23 18.61 o -6 2 1 257.91 264.23 12.62 o -5 2 1 79.30 69.97 7.80 o -4 2 1 1151.07 1065.95 16.50 o -3 2 1 2157.86 2036.91 23.01 o -2 2 1 3789.49 4039.49 41.93 o -1 2 1 198.02 154.76 6.01 o 0 2 1 2208.19 2295.94 81.58 o 1 2 1 1359.63 1322.54 23.78 o 2 2 1 1633.39 1598.26 33.39 o 3 2 1 2417.98 2279.72 29.00 o 4 2 1 83.98 86.30 9.82 o 5 2 1 1239.64 1223.83 20.39 o 6 2 1 268.23 290.32 15.92 o 7 2 1 92.72 89.97 13.70 o 8 2 1 1.41 -13.27 13.27 o 9 2 1 155.56 208.25 24.80 o -10 3 1 0.23 -27.59 27.59 o -9 3 1 14.94 -5.40 21.97 o -8 3 1 53.64 23.50 17.26 o -7 3 1 66.39 77.60 16.14 o -6 3 1 235.82 227.97 12.13 o -5 3 1 477.17 460.21 12.89 o -4 3 1 3005.06 3350.57 36.28 o -3 3 1 892.11 935.60 15.67 o -2 3 1 2400.73 2677.63 30.23 o -1 3 1 6207.18 6485.52 73.92 o 0 3 1 7459.97 7318.05 203.03 o 1 3 1 44.92 42.33 8.82 o 2 3 1 926.12 966.40 29.77 o 3 3 1 220.19 264.91 11.17 o 4 3 1 25.84 31.96 7.62 o 5 3 1 29.78 31.18 7.90 o 6 3 1 111.85 116.28 10.91 o 7 3 1 86.89 47.33 13.63 o 8 3 1 3.82 5.51 17.09 o 9 3 1 21.22 -0.05 21.43 o -9 4 1 5.46 -28.14 28.14 o -8 4 1 213.21 163.58 20.84 o -7 4 1 2.95 -10.21 13.35 o -6 4 1 796.67 709.14 20.38 o -5 4 1 11.11 0.59 7.10 o -4 4 1 3264.42 3424.03 99.17 o -3 4 1 373.34 334.46 20.91 o -2 4 1 5177.39 5172.48 54.18 o -1 4 1 4250.41 3774.24 46.65 o 0 4 1 10083.67 10431.50 176.06 o 1 4 1 18136.78 18463.67 282.31 o 2 4 1 5751.14 6335.67 248.54 o 3 4 1 4094.00 4062.14 76.46 o 4 4 1 4386.65 4442.62 60.82 o 5 4 1 1853.11 1813.18 26.57 o 6 4 1 405.16 397.77 15.36 o 7 4 1 413.88 422.02 27.36 o 8 4 1 98.08 74.45 18.50 o 9 4 1 6.38 10.36 19.60 o -9 5 1 111.35 81.40 22.11 o -8 5 1 113.10 113.11 20.97 o -7 5 1 416.79 416.35 25.86 o -6 5 1 282.50 291.61 17.60 o -5 5 1 345.67 365.77 17.22 o -4 5 1 43.55 23.84 7.19 o -3 5 1 2.94 -2.69 5.10 o -2 5 1 38.38 48.19 6.18 o -1 5 1 2858.35 3064.25 40.52 o 0 5 1 560.57 533.48 13.00 o 1 5 1 347.75 469.26 13.59 o 2 5 1 537.22 514.14 26.02 o 3 5 1 140.18 152.14 13.37 o 4 5 1 0.41 -4.38 7.34 o 5 5 1 11.50 16.60 9.28 o 6 5 1 24.54 11.26 10.03 o 7 5 1 123.10 137.41 23.01 o 8 5 1 14.95 3.23 18.53 o 9 5 1 1.52 -8.86 20.67 o -9 6 1 2.78 -9.45 30.94 o -8 6 1 102.49 97.13 21.01 o -7 6 1 53.37 63.07 14.27 o -6 6 1 1011.32 1030.13 25.47 o -5 6 1 69.43 55.24 12.99 o -4 6 1 1439.12 1513.77 42.56 o -3 6 1 306.09 289.90 12.86 o -2 6 1 4282.09 4190.70 54.95 o -1 6 1 2270.82 2407.19 35.19 o 0 6 1 5110.36 4957.36 98.41 o 1 6 1 957.49 989.76 20.07 o 2 6 1 4719.94 4542.89 71.73 o 3 6 1 4579.81 4627.49 114.66 o 4 6 1 1105.77 1117.13 43.49 o 5 6 1 477.20 474.69 17.47 o 6 6 1 255.64 267.73 18.45 o 7 6 1 25.55 5.45 16.93 o 8 6 1 28.48 36.38 18.22 o 9 6 1 0.92 -17.58 20.19 o -9 7 1 38.58 -22.43 22.43 o -8 7 1 214.25 165.15 25.35 o -7 7 1 85.15 67.58 15.74 o -6 7 1 357.15 382.44 23.47 o -5 7 1 4.68 -0.61 11.98 o -4 7 1 27.49 25.57 9.49 o -3 7 1 28.15 11.84 6.52 o -2 7 1 8.31 3.63 6.62 o -1 7 1 44.83 46.90 8.40 o 0 7 1 470.74 466.10 14.61 o 1 7 1 465.79 555.78 17.16 o 2 7 1 290.86 313.97 12.80 o 3 7 1 198.57 236.87 17.15 o 4 7 1 93.40 115.59 13.49 o 5 7 1 271.92 344.59 18.90 o 6 7 1 17.89 7.72 14.98 o 7 7 1 16.90 9.50 15.76 o 8 7 1 3.33 -18.45 19.67 o 9 7 1 4.59 -21.89 21.89 o -9 8 1 4.73 0.67 23.90 o -8 8 1 302.17 323.70 28.25 o -7 8 1 75.24 71.15 16.75 o -6 8 1 283.80 308.39 29.51 o -5 8 1 38.96 41.44 17.68 o -4 8 1 1253.52 1213.87 34.84 o -3 8 1 23.34 23.66 7.47 o -2 8 1 3203.17 3125.56 46.57 o -1 8 1 25.97 10.70 7.86 o 0 8 1 5672.38 5391.69 69.84 o 1 8 1 0.71 15.28 7.93 o 2 8 1 4393.74 4212.21 158.44 o 3 8 1 1008.25 1076.41 21.24 o 4 8 1 1820.65 1734.84 39.32 o 5 8 1 115.32 126.97 16.46 o 6 8 1 524.50 553.97 32.55 o 7 8 1 0.83 -18.09 18.09 o 8 8 1 30.88 21.13 26.34 o 9 8 1 26.10 -11.50 29.21 o -9 9 1 33.68 0.29 31.30 o -8 9 1 0.91 -23.55 39.24 o -7 9 1 1.16 -9.59 22.12 o -6 9 1 89.78 69.93 21.84 o -5 9 1 114.29 90.28 19.90 o -4 9 1 9.37 0.31 15.63 o -3 9 1 59.67 77.79 9.50 o -2 9 1 0.34 -0.75 7.37 o -1 9 1 2.94 -2.33 8.26 o 0 9 1 3.38 2.01 8.78 o 1 9 1 107.10 105.81 11.66 o 2 9 1 288.96 314.60 13.70 o 3 9 1 206.01 212.49 15.48 o 4 9 1 174.22 165.84 16.28 o 5 9 1 8.62 22.69 14.28 o 6 9 1 194.75 191.29 26.67 o 7 9 1 4.27 -7.72 23.24 o 8 9 1 65.46 40.99 27.10 o -8 10 1 1.90 -26.75 26.75 o -7 10 1 28.80 31.53 22.15 o -6 10 1 84.76 141.73 25.95 o -5 10 1 42.03 46.29 30.38 o -4 10 1 624.34 603.82 31.28 o -3 10 1 11.49 3.07 9.61 o -2 10 1 870.30 830.76 20.49 o -1 10 1 722.87 794.28 19.38 o 0 10 1 2228.12 2162.79 43.45 o 1 10 1 1556.20 1513.26 34.78 o 2 10 1 2846.81 2792.68 98.11 o 3 10 1 555.00 513.63 23.16 o 4 10 1 1411.45 1438.84 34.57 o 5 10 1 164.27 168.01 24.17 o 6 10 1 133.64 92.87 25.08 o 7 10 1 20.18 27.81 26.12 o 8 10 1 3.70 -27.59 27.59 o -8 11 1 7.75 -21.76 35.55 o -7 11 1 210.24 168.63 31.41 o -6 11 1 4.00 -16.22 22.96 o -5 11 1 288.37 283.85 39.98 o -4 11 1 47.16 47.46 23.55 o -3 11 1 823.95 806.48 25.90 o -2 11 1 52.65 38.81 12.99 o -1 11 1 375.28 366.71 15.87 o 0 11 1 3.55 -4.17 9.62 o 1 11 1 59.85 53.85 11.42 o 2 11 1 75.92 82.04 11.82 o 3 11 1 4.77 -13.15 13.15 o 4 11 1 442.66 424.17 23.84 o 5 11 1 5.68 -2.48 20.18 o 6 11 1 358.20 324.78 37.91 o 7 11 1 6.82 29.08 28.20 o 8 11 1 120.18 151.95 33.36 o -8 12 1 26.22 59.76 54.71 o -7 12 1 74.51 111.69 35.18 o -6 12 1 105.42 115.84 28.09 o -5 12 1 148.50 166.01 28.51 o -4 12 1 66.77 53.06 23.46 o -3 12 1 409.82 476.62 32.36 o -2 12 1 1024.25 1001.58 24.66 o -1 12 1 709.67 704.24 21.48 o 0 12 1 855.97 826.06 22.81 o 1 12 1 796.74 783.18 22.61 o 2 12 1 283.77 356.37 19.20 o 3 12 1 834.67 781.24 28.33 o 4 12 1 53.32 83.76 18.07 o 5 12 1 441.14 432.67 80.25 o 6 12 1 25.64 43.08 26.01 o 7 12 1 153.83 155.21 46.03 o -7 13 1 10.47 -35.84 35.84 o -6 13 1 34.21 -6.30 25.21 o -5 13 1 79.65 52.32 26.67 o -4 13 1 0.17 19.92 22.65 o -3 13 1 436.68 443.12 31.06 o -2 13 1 2.14 -7.13 11.83 o -1 13 1 538.01 497.13 20.49 o 0 13 1 347.10 318.26 17.99 o 1 13 1 294.50 287.37 26.43 o 2 13 1 414.48 456.96 20.73 o 3 13 1 118.02 99.71 18.95 o 4 13 1 223.49 231.96 29.46 o 5 13 1 23.75 30.16 24.07 o 6 13 1 37.97 9.11 28.22 o 7 13 1 3.18 -29.35 29.35 o -7 14 1 44.50 38.57 40.38 o -6 14 1 79.37 46.63 34.55 o -5 14 1 190.74 203.40 58.91 o -4 14 1 351.48 340.63 34.83 o -3 14 1 379.92 465.81 37.53 o -2 14 1 7.43 -10.12 15.55 o -1 14 1 247.05 243.50 18.22 o 0 14 1 3.62 -14.58 14.58 o 1 14 1 567.45 537.44 21.83 o 2 14 1 3.67 6.62 21.45 o 3 14 1 498.62 524.32 27.64 o 4 14 1 52.39 19.05 26.39 o 5 14 1 199.65 216.27 38.98 o 6 14 1 82.83 99.82 30.57 o -6 15 1 4.08 -18.20 62.79 o -5 15 1 113.84 61.93 31.00 o -4 15 1 225.40 284.23 35.60 o -3 15 1 56.46 54.08 26.97 o -2 15 1 257.00 261.82 23.18 o -1 15 1 277.53 280.61 20.26 o 0 15 1 87.41 72.86 16.01 o 1 15 1 417.76 406.98 22.02 o 2 15 1 6.80 -4.19 17.70 o 3 15 1 120.04 75.98 27.52 o 4 15 1 1.23 -24.01 24.01 o 5 15 1 0.20 -26.35 26.35 o 6 15 1 1.70 -19.47 41.27 o -5 16 1 110.20 91.79 34.80 o -4 16 1 84.21 79.92 33.25 o -3 16 1 250.03 287.98 45.92 o -2 16 1 2.25 -25.99 54.26 o -1 16 1 820.89 826.51 40.73 o 0 16 1 1.33 -14.49 14.49 o 1 16 1 575.10 558.61 25.63 o 2 16 1 5.83 15.44 19.67 o 3 16 1 120.64 133.15 29.73 o 4 16 1 1.30 1.25 26.82 o 5 16 1 17.95 -12.55 29.28 o -5 17 1 1.38 -6.72 45.63 o -4 17 1 0.94 -15.86 44.74 o -3 17 1 67.64 38.51 28.80 o -2 17 1 31.37 -6.96 28.19 o -1 17 1 36.22 8.13 21.39 o 0 17 1 2.68 -16.70 16.70 o 1 17 1 0.07 -17.04 17.04 o 2 17 1 0.25 17.86 35.44 o 3 17 1 0.28 -25.23 25.23 o 4 17 1 0.44 -2.25 29.39 o -3 18 1 398.25 331.55 41.09 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