#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015859.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_2015859_Fobs loop_ _publ_author_name 'Williamson, Craig' 'Harrison, William T. A.' _publ_section_title ; 4,5-Dibromophthalimide forms two centrosymmetric dimers, one linked by C---H···O hydrogen bonds and one by N---H···O hydrogen bonds ; _journal_coeditor_code GD3087 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o185 _journal_page_last o186 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.734 _cell_angle_beta 91.725 _cell_angle_gamma 97.031 _cell_length_a 6.7725 _cell_length_b 11.0759 _cell_length_c 12.3543 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8385 _[local]_cod_data_source_file gd3087Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cw01 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.89 _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' 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1365.91 44.61 o -1 2 0 1148.57 1434.13 22.61 o 0 2 0 205.47 194.02 29.36 o 1 2 0 1299.87 1352.89 28.14 o 2 2 0 904.82 1009.13 18.03 o 3 2 0 1675.56 2021.71 102.51 o 4 2 0 341.36 347.44 37.17 o 5 2 0 43.43 19.10 40.67 o 6 2 0 507.93 497.82 50.91 o 7 2 0 3.79 -1.03 52.26 o -8 3 0 133.31 175.92 100.29 o -7 3 0 2.67 -14.42 42.93 o -6 3 0 9.10 -16.24 37.47 o -5 3 0 267.83 304.89 34.17 o -4 3 0 560.59 558.99 46.98 o -3 3 0 16.71 16.61 19.98 o -2 3 0 181.22 190.75 13.83 o -1 3 0 6241.53 6605.08 52.43 o 0 3 0 26.13 15.19 17.90 o 1 3 0 18036.95 19075.59 293.27 o 2 3 0 744.16 806.96 19.08 o 3 3 0 9808.39 9663.52 102.68 o 4 3 0 4534.06 4610.83 92.96 o 5 3 0 721.35 731.25 45.69 o 6 3 0 166.63 156.17 42.60 o 7 3 0 203.02 162.07 52.09 o -7 4 0 2.87 28.19 40.59 o -6 4 0 28.69 44.22 49.67 o -5 4 0 3.96 -21.21 31.40 o -4 4 0 76.49 56.74 25.75 o -3 4 0 43.86 9.87 19.37 o -2 4 0 1449.87 1657.55 34.25 o -1 4 0 53.94 77.35 19.40 o 0 4 0 1151.93 1213.52 27.70 o 1 4 0 2239.05 2150.14 26.68 o 2 4 0 840.69 840.37 21.14 o 3 4 0 6967.41 6718.88 58.35 o 4 4 0 463.57 450.79 35.15 o 5 4 0 3805.21 3491.71 130.83 o 6 4 0 335.75 315.63 48.33 o 7 4 0 556.42 567.75 57.52 o -7 5 0 1.84 9.47 38.24 o -6 5 0 1284.41 1154.23 46.30 o -5 5 0 362.81 367.90 34.81 o -4 5 0 9646.80 9799.90 83.59 o -3 5 0 27.86 8.86 34.80 o -2 5 0 13064.92 14541.89 105.05 o -1 5 0 1590.82 1716.21 37.81 o 0 5 0 10555.88 11500.88 87.66 o 1 5 0 3964.95 3993.54 38.81 o 2 5 0 185.39 163.60 20.46 o 3 5 0 4.92 0.66 22.83 o 4 5 0 21.76 26.97 23.99 o 5 5 0 22.20 18.87 39.65 o 6 5 0 3.12 -5.19 48.39 o -7 6 0 1.78 58.53 67.39 o -6 6 0 104.66 154.08 58.85 o -5 6 0 6.73 25.45 32.81 o -4 6 0 29.64 78.46 45.56 o -3 6 0 1217.80 1342.37 42.97 o -2 6 0 5672.65 6280.10 89.54 o -1 6 0 569.61 584.13 31.33 o 0 6 0 6466.81 6980.90 73.74 o 1 6 0 202.33 219.26 21.96 o 2 6 0 246.89 228.07 24.81 o 3 6 0 6.66 4.80 24.61 o 4 6 0 69.36 49.19 26.14 o 5 6 0 251.02 314.72 44.95 o 6 6 0 284.86 279.56 46.37 o -7 7 0 318.70 333.15 75.93 o -6 7 0 2.25 -28.79 56.00 o -5 7 0 610.43 727.68 69.29 o -4 7 0 312.16 314.80 58.53 o -3 7 0 34.72 13.66 38.99 o -2 7 0 153.06 151.35 34.31 o -1 7 0 21.23 17.08 31.32 o 0 7 0 414.78 450.22 47.14 o 1 7 0 63.79 32.00 34.47 o 2 7 0 53.77 21.83 25.26 o 3 7 0 10.53 29.79 27.92 o 4 7 0 1342.72 1217.93 53.24 o 5 7 0 170.22 177.29 43.25 o 6 7 0 728.81 683.50 55.58 o -6 8 0 152.27 138.58 60.11 o -5 8 0 1.49 2.53 56.00 o -4 8 0 32.11 8.23 50.94 o -3 8 0 350.68 347.39 59.16 o -2 8 0 10.66 1.68 37.79 o -1 8 0 1766.72 1900.44 59.64 o 0 8 0 1713.30 1742.01 51.95 o 1 8 0 1503.89 1498.42 50.54 o 2 8 0 1305.31 1287.55 79.00 o 3 8 0 684.63 597.49 33.50 o 4 8 0 482.49 492.34 51.90 o 5 8 0 31.51 47.67 47.03 o -6 9 0 0.07 3.80 65.17 o -5 9 0 0.10 4.11 60.11 o -4 9 0 144.88 192.68 61.69 o -3 9 0 297.85 303.09 62.96 o -2 9 0 147.54 138.71 42.24 o -1 9 0 2386.70 2841.49 70.78 o 0 9 0 65.16 93.61 47.77 o 1 9 0 4007.35 4322.83 77.00 o 2 9 0 442.12 528.21 50.46 o 3 9 0 1821.95 1694.22 46.08 o 4 9 0 148.76 140.74 47.80 o -5 10 0 81.93 10.12 67.39 o -4 10 0 569.98 692.24 77.83 o -3 10 0 442.97 389.78 71.82 o -2 10 0 391.35 459.02 50.75 o -1 10 0 336.23 351.56 47.43 o 0 10 0 46.07 72.99 45.01 o 1 10 0 1.03 -4.73 42.46 o 2 10 0 5.61 12.94 43.99 o 3 10 0 272.30 334.73 85.42 o 4 10 0 16.63 -34.90 47.12 o -5 11 0 48.27 12.66 79.41 o -4 11 0 248.39 239.82 76.88 o -3 11 0 17.09 -12.66 68.02 o -2 11 0 458.25 592.90 81.94 o -1 11 0 4.43 16.70 56.45 o 0 11 0 27.42 74.53 55.32 o 1 11 0 0.04 19.92 46.20 o 2 11 0 184.83 168.32 81.63 o 3 11 0 56.88 122.76 102.19 o -3 12 0 73.71 93.97 79.10 o -2 12 0 26.85 24.68 74.35 o -1 12 0 20.87 -1.90 72.45 o 0 12 0 13.38 62.33 68.66 o 1 12 0 158.70 136.99 77.51 o 2 12 0 111.69 155.34 80.68 o 1 -13 1 2.78 5.85 56.15 o -2 -12 1 10.06 7.97 52.14 o -1 -12 1 200.90 298.34 56.71 o 0 -12 1 114.02 181.45 59.96 o 1 -12 1 182.77 220.33 54.14 o 2 -12 1 392.84 476.16 61.99 o 3 -12 1 9.06 43.03 74.67 o 4 -12 1 283.13 335.37 84.79 o -3 -11 1 43.07 82.26 48.62 o -2 -11 1 90.89 75.36 50.95 o -1 -11 1 6.21 26.93 46.45 o 0 -11 1 54.88 35.74 44.98 o 1 -11 1 332.60 398.67 52.68 o 2 -11 1 60.19 108.12 53.24 o 3 -11 1 334.65 372.25 54.13 o 4 -11 1 8.92 31.01 67.39 o 5 -11 1 109.22 60.11 70.87 o -4 -10 1 753.82 703.89 82.10 o -3 -10 1 492.49 486.49 52.77 o -2 -10 1 419.12 465.79 48.90 o -1 -10 1 851.25 831.39 51.02 o 0 -10 1 151.34 174.80 48.74 o 1 -10 1 71.68 41.86 42.79 o 2 -10 1 529.75 587.86 73.56 o 3 -10 1 5.07 -15.08 42.50 o 4 -10 1 182.01 152.81 65.17 o 5 -10 1 20.67 45.56 64.54 o -5 -9 1 407.33 381.87 55.30 o -4 -9 1 210.83 273.68 47.89 o -3 -9 1 966.45 946.17 38.62 o -2 -9 1 688.09 643.76 49.27 o -1 -9 1 836.25 927.02 52.56 o 0 -9 1 47.54 34.66 59.80 o 1 -9 1 85.52 73.46 43.39 o 2 -9 1 97.44 65.43 41.50 o 3 -9 1 1379.33 1694.53 59.93 o 4 -9 1 15.56 37.65 52.84 o 5 -9 1 375.57 398.01 68.02 o 6 -9 1 1.43 -19.30 59.16 o -5 -8 1 361.84 359.16 51.02 o -4 -8 1 16.99 30.84 30.86 o -3 -8 1 1224.32 1147.28 38.89 o -2 -8 1 841.21 863.15 43.49 o -1 -8 1 1315.40 1244.38 103.87 o 0 -8 1 445.40 436.18 51.10 o 1 -8 1 1258.70 1407.70 50.14 o 2 -8 1 270.51 296.81 62.80 o 3 -8 1 293.86 302.48 42.04 o 4 -8 1 751.04 831.95 46.98 o 5 -8 1 402.16 400.54 65.81 o 6 -8 1 215.85 193.31 66.44 o -6 -7 1 327.23 299.73 51.35 o -5 -7 1 202.40 183.64 40.11 o -4 -7 1 93.25 55.95 29.55 o -3 -7 1 1210.71 1217.93 36.77 o -2 -7 1 3104.05 2930.82 58.57 o -1 -7 1 1009.25 978.07 60.75 o 0 -7 1 7543.48 8064.02 83.37 o 1 -7 1 201.29 187.74 33.69 o 2 -7 1 770.23 764.25 39.37 o 3 -7 1 1125.56 1209.99 45.05 o 4 -7 1 25.75 30.79 35.28 o 5 -7 1 1150.34 1304.76 78.46 o 6 -7 1 327.87 344.22 66.44 o 7 -7 1 278.52 244.88 70.24 o -6 -6 1 188.45 201.08 47.84 o -5 -6 1 161.78 131.51 40.65 o -4 -6 1 100.74 78.90 27.68 o -3 -6 1 773.89 730.86 30.86 o -2 -6 1 210.98 187.64 24.68 o -1 -6 1 2842.25 2799.25 127.99 o 0 -6 1 82.86 98.30 27.04 o 1 -6 1 3799.23 4074.13 56.25 o 2 -6 1 1181.81 1262.19 37.90 o 3 -6 1 745.34 774.97 35.67 o 4 -6 1 34.63 23.80 31.85 o 5 -6 1 3.93 -33.54 49.67 o 6 -6 1 38.67 17.08 57.27 o 7 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6690.56 194.58 o -1 1 1 4405.03 4705.14 86.21 o 0 1 1 1371.84 1182.95 22.15 o 1 1 1 14536.84 14683.15 421.58 o 2 1 1 971.62 981.06 26.44 o 3 1 1 309.03 294.18 25.77 o 4 1 1 6.16 35.33 28.34 o 5 1 1 1123.49 1168.06 50.67 o 6 1 1 963.80 855.12 52.18 o 7 1 1 359.71 360.78 55.69 o -8 2 1 0.84 24.75 54.69 o -7 2 1 417.79 431.07 55.05 o -6 2 1 24.96 41.42 37.70 o -5 2 1 2868.06 2764.09 54.40 o -4 2 1 111.88 105.64 26.25 o -3 2 1 4386.00 4259.78 161.04 o -2 2 1 312.44 300.68 21.04 o -1 2 1 14644.21 15698.24 628.81 o 0 2 1 1499.75 1551.22 36.07 o 1 2 1 15706.84 16164.77 172.30 o 2 2 1 1699.71 2052.26 74.92 o 3 2 1 8821.67 9543.36 90.64 o 4 2 1 1072.13 1004.93 42.17 o 5 2 1 330.00 271.68 41.11 o 6 2 1 1121.22 1122.02 66.76 o 7 2 1 581.41 557.70 62.80 o -8 3 1 84.53 131.30 87.64 o -7 3 1 413.75 434.20 49.16 o -6 3 1 571.06 513.86 40.97 o -5 3 1 43.89 11.10 33.05 o -4 3 1 2226.56 2155.38 42.94 o -3 3 1 971.36 961.14 28.06 o -2 3 1 62.01 42.18 19.46 o -1 3 1 727.23 690.98 29.74 o 0 3 1 16684.05 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