#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:29:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181244 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232265.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_2232265_Fobs loop_ _publ_author_name 'Sun, Xiao-Qiang' 'An, Dong' 'Shao, Ying' _publ_section_title ; 2-(2-Bromoethyl)isoindoline-1,3-dione ; _journal_coeditor_code HB6417 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2832 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.001 _cell_angle_beta 96.164 _cell_angle_gamma 102.259 _cell_length_a 8.5754 _cell_length_b 11.0674 _cell_length_c 16.3334 _exptl_crystal_F_000 756.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file hb6417Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101202A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.56 _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 96.65 115.59 3.77 o 2 0 0 1914.41 2486.17 60.90 o 3 0 0 17.88 10.46 7.62 o 4 0 0 3075.35 3457.29 130.62 o 5 0 0 142.82 142.51 19.46 o 6 0 0 1290.76 1521.98 68.78 o 7 0 0 1823.78 1919.52 84.79 o 8 0 0 30.04 46.05 32.45 o 9 0 0 28.26 38.78 40.93 o -10 1 0 11.91 42.37 45.96 o -9 1 0 109.58 121.68 72.89 o -8 1 0 71.45 62.28 30.85 o -7 1 0 77.48 70.89 26.06 o -6 1 0 1003.42 1095.98 53.28 o -5 1 0 4681.72 4723.89 136.74 o -4 1 0 18781.99 18952.11 1010.87 o -3 1 0 365.03 320.60 13.86 o -2 1 0 1218.84 1341.02 32.99 o -1 1 0 243.34 241.70 7.69 o 0 1 0 1331.87 1376.96 68.48 o 1 1 0 2238.57 2058.86 95.51 o 4 1 0 534.82 614.71 40.21 o 5 1 0 11.36 0.00 51.70 o 6 1 0 882.46 845.72 133.21 o 7 1 0 2023.10 1811.11 98.38 o 8 1 0 0.41 1.44 35.91 o 9 1 0 2.18 28.72 42.37 o -10 2 0 49.96 114.18 44.52 o -9 2 0 669.09 763.95 113.46 o -8 2 0 720.56 816.36 54.13 o -7 2 0 146.82 152.45 24.57 o -6 2 0 516.62 505.44 30.44 o -5 2 0 321.75 295.54 25.13 o -4 2 0 1120.03 328.51 25.13 o -3 2 0 3179.95 3314.23 94.98 o -2 2 0 10989.65 10191.39 587.42 o -1 2 0 2285.64 1827.78 86.53 o 0 2 0 669.48 730.84 20.99 o 1 2 0 133.56 153.64 12.57 o 2 2 0 6743.76 7352.86 338.95 o 4 2 0 86.38 180.25 22.26 o 5 2 0 75.53 62.48 23.70 o 6 2 0 1181.40 1089.39 68.22 o 7 2 0 48.75 84.74 34.47 o 8 2 0 18.16 7.90 40.21 o 9 2 0 219.45 221.90 48.11 o -9 3 0 237.93 262.78 36.06 o -8 3 0 569.09 546.23 44.24 o -7 3 0 12.28 25.86 14.86 o -6 3 0 215.03 238.73 21.91 o -5 3 0 527.38 572.55 23.41 o -4 3 0 1958.89 1875.75 62.97 o -3 3 0 450.41 451.48 27.20 o -2 3 0 10485.90 10603.12 343.01 o 0 3 0 921.39 1623.96 161.58 o 1 3 0 333.37 478.06 44.16 o 2 3 0 5087.64 5855.36 190.66 o 3 3 0 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1985.99 2114.18 73.62 o 3 5 0 863.40 964.23 41.56 o 4 5 0 381.06 356.27 30.06 o 5 5 0 2182.88 1959.47 73.31 o 6 5 0 1.31 0.00 33.39 o 7 5 0 367.87 389.22 50.99 o 8 5 0 40.18 81.87 50.99 o -9 6 0 138.72 152.24 30.88 o -8 6 0 34.17 51.03 24.14 o -7 6 0 52.75 65.62 22.43 o -6 6 0 121.46 130.33 22.62 o -4 6 0 5834.54 5987.71 280.79 o -3 6 0 9517.41 10230.38 471.81 o -1 6 0 539.40 794.24 47.40 o 0 6 0 1730.63 2066.40 73.10 o 1 6 0 1034.84 1031.19 43.41 o 2 6 0 220.57 471.45 41.29 o 3 6 0 1640.03 1775.19 66.74 o 4 6 0 117.69 97.37 20.00 o 5 6 0 1.09 1.66 22.08 o 6 6 0 103.00 70.38 42.37 o 7 6 0 262.30 270.73 52.42 o -9 7 0 78.47 72.53 31.60 o -8 7 0 553.53 570.19 50.27 o -7 7 0 1922.79 1777.43 79.71 o -6 7 0 891.79 1014.88 54.99 o -5 7 0 48.34 34.47 30.16 o -4 7 0 10.31 0.00 29.44 o -3 7 0 225.45 226.21 32.32 o -2 7 0 1899.64 1933.91 92.64 o -1 7 0 2729.25 2903.50 231.59 o 0 7 0 177.25 181.69 19.12 o 1 7 0 1716.36 1835.63 68.79 o 2 7 0 537.35 623.71 38.08 o 3 7 0 1186.60 1119.24 50.75 o 4 7 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1495.03 1430.50 91.92 o -4 10 0 51.31 53.86 38.06 o -3 10 0 15.36 20.11 36.62 o -2 10 0 309.74 396.40 56.73 o -1 10 0 1316.33 1296.21 86.17 o 0 10 0 1.51 0.00 40.21 o 1 10 0 66.70 91.02 27.39 o 2 10 0 638.27 741.03 76.48 o 3 10 0 255.17 232.05 39.86 o 4 10 0 2.56 82.21 33.47 o -7 11 0 0.48 0.00 47.40 o -6 11 0 111.17 96.23 47.40 o -5 11 0 178.63 172.35 43.81 o -4 11 0 27.55 56.01 40.93 o -3 11 0 151.05 198.92 41.65 o -2 11 0 688.05 642.00 66.79 o -1 11 0 2.30 28.01 43.81 o 0 11 0 146.07 157.99 48.11 o 1 11 0 185.28 156.55 45.24 o 2 11 0 515.50 424.41 55.30 o 3 11 0 14.32 95.56 34.48 o -5 12 0 8.48 10.05 44.52 o -4 12 0 61.88 92.64 44.52 o -3 12 0 54.88 95.51 42.37 o -2 12 0 164.60 145.78 45.24 o -1 12 0 20.49 26.57 48.83 o 0 12 0 294.42 251.34 50.27 o 1 12 0 171.79 188.87 50.27 o 2 -13 1 2.83 38.06 51.70 o 3 -13 1 396.96 394.25 55.30 o -1 -12 1 231.51 152.24 52.42 o 0 -12 1 140.85 116.34 50.99 o 1 -12 1 23.56 23.70 48.83 o 2 -12 1 20.96 33.03 47.40 o 3 -12 1 3.91 24.42 44.52 o 4 -12 1 12.05 27.29 43.81 o 5 -12 1 96.49 49.55 46.68 o 6 -12 1 70.75 16.52 49.55 o -3 -11 1 257.52 224.05 48.83 o -2 -11 1 247.12 200.36 50.27 o -1 -11 1 37.57 58.17 45.96 o 0 -11 1 72.07 37.34 44.52 o 1 -11 1 686.09 600.35 67.50 o 2 -11 1 91.83 77.56 44.52 o 3 -11 1 483.95 547.21 64.63 o 4 -11 1 76.68 104.13 40.93 o 5 -11 1 10.88 36.62 43.81 o 6 -11 1 52.16 19.39 45.96 o 7 -11 1 280.50 153.68 51.70 o -4 -10 1 9.11 32.34 31.98 o -3 -10 1 64.57 107.68 31.24 o -2 -10 1 23.54 40.44 28.37 o -1 -10 1 1202.10 1295.89 84.02 o 0 -10 1 313.18 341.83 46.68 o 1 -10 1 37.56 15.08 38.06 o 2 -10 1 1287.17 1273.95 84.74 o 3 -10 1 1721.68 1826.19 105.56 o 4 -10 1 411.26 430.16 58.17 o 5 -10 1 125.75 110.59 43.09 o 6 -10 1 263.04 204.67 47.40 o 7 -10 1 0.06 0.00 44.52 o 8 -10 1 35.22 25.13 45.24 o -5 -9 1 135.82 131.81 32.82 o -4 -9 1 80.33 75.97 29.68 o -3 -9 1 7.99 30.16 26.41 o -2 -9 1 67.10 106.95 25.90 o -1 -9 1 1041.43 1160.26 54.94 o 0 -9 1 1.29 16.53 20.83 o 1 -9 1 646.01 738.95 63.91 o 2 -9 1 1237.64 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