#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015769.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_2015769_Fobs loop_ _publ_author_name 'Britton, Doyle' _publ_section_title ; o-Chloro- and o-bromobenzonitrile: pseudosymmetry and pseudo-isostructural packing ; _journal_coeditor_code SQ3046 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o14 _journal_page_last o16 _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 95.011 _cell_angle_gamma 90.000 _cell_length_a 3.9247 _cell_length_b 10.3480 _cell_length_c 16.3870 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file sq3046IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'o-bromobenzonitrile in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.73 _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 1 0 0 1041.94 1033.34 14.20 o 2 0 0 962.56 959.53 14.17 o 3 0 0 47.33 43.75 3.77 o 4 0 0 889.04 880.18 27.26 o 5 0 0 461.16 437.41 21.72 o 1 1 0 2372.71 2692.56 25.13 o 2 1 0 0.25 0.06 1.61 o 3 1 0 87.46 94.09 3.16 o 4 1 0 16.41 18.07 4.08 o 5 1 0 3.18 24.44 8.72 o 0 2 0 1475.95 1437.01 19.24 o 1 2 0 12606.59 13071.86 119.33 o 2 2 0 1536.32 1560.10 15.52 o 3 2 0 124.01 122.58 3.70 o 4 2 0 530.39 532.01 10.16 o 5 2 0 478.13 482.09 18.47 o 1 3 0 1548.08 1687.43 16.20 o 2 3 0 1.28 1.25 1.57 o 3 3 0 80.95 81.34 5.57 o 4 3 0 6.97 12.70 4.72 o 0 4 0 7663.29 7728.98 100.48 o 1 4 0 8187.29 8313.40 76.42 o 2 4 0 374.96 346.39 4.99 o 3 4 0 46.55 42.09 3.75 o 4 4 0 582.47 586.33 19.70 o 1 5 0 134.97 132.27 2.62 o 2 5 0 325.93 341.71 5.31 o 3 5 0 49.40 49.49 4.07 o 4 5 0 28.25 31.33 5.93 o 0 6 0 8788.10 9044.04 117.98 o 1 6 0 3480.09 3444.41 35.32 o 2 6 0 648.84 676.10 8.77 o 3 6 0 131.69 107.45 6.33 o 4 6 0 250.75 263.42 12.39 o 1 7 0 6.62 6.41 2.23 o 2 7 0 159.12 171.47 7.28 o 3 7 0 70.49 73.15 6.39 o 4 7 0 28.83 29.26 7.16 o 0 8 0 2681.96 2628.02 36.57 o 1 8 0 1601.74 1594.63 19.47 o 2 8 0 341.78 354.16 9.34 o 3 8 0 0.70 4.63 5.52 o 4 8 0 188.17 177.10 21.71 o 1 9 0 109.60 115.20 4.57 o 2 9 0 498.46 501.52 15.71 o 3 9 0 98.14 77.94 7.11 o 0 10 0 2038.97 1998.50 34.52 o 1 10 0 1079.72 1066.48 16.90 o 2 10 0 204.20 232.14 8.76 o 3 10 0 53.01 57.65 7.65 o 1 11 0 166.59 170.39 7.79 o 2 11 0 15.51 23.41 6.35 o 0 12 0 662.55 699.79 20.77 o 1 12 0 496.18 524.83 15.00 o 2 12 0 58.17 60.69 7.91 o 1 13 0 59.00 75.08 11.85 o 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25.07 o 1 4 1 0.11 2.62 1.06 o 2 4 1 0.24 2.27 1.92 o 3 4 1 135.20 127.54 4.33 o 4 4 1 18.70 26.82 4.63 o -4 5 1 1048.85 1074.08 21.96 o -3 5 1 1036.28 1016.79 17.55 o -2 5 1 1175.82 1151.59 13.53 o -1 5 1 281.23 332.74 4.39 o 0 5 1 3784.42 3826.07 35.91 o 1 5 1 7057.45 7087.90 65.57 o 2 5 1 4742.05 4797.37 48.62 o 3 5 1 981.44 971.63 17.02 o 4 5 1 0.41 3.80 6.33 o -4 6 1 0.12 2.76 6.10 o -3 6 1 20.24 12.21 4.77 o -2 6 1 318.40 330.65 6.99 o -1 6 1 603.13 619.59 8.58 o 0 6 1 103.07 139.65 2.92 o 1 6 1 35.58 41.59 2.19 o 2 6 1 68.30 64.00 3.51 o 3 6 1 1.80 2.94 3.70 o 4 6 1 122.22 113.27 7.95 o -4 7 1 752.49 776.67 16.96 o -3 7 1 986.48 996.68 18.17 o -2 7 1 617.20 626.67 9.35 o -1 7 1 283.07 310.60 5.76 o 0 7 1 2103.46 2062.27 20.49 o 1 7 1 2983.83 2843.47 34.18 o 2 7 1 1717.78 1724.51 25.90 o 3 7 1 737.64 761.85 15.34 o 4 7 1 33.53 28.37 6.88 o -4 8 1 3.51 8.82 6.94 o -3 8 1 20.41 16.02 5.64 o -2 8 1 106.84 94.40 6.03 o -1 8 1 252.54 255.25 5.58 o 0 8 1 353.07 355.38 5.40 o 1 8 1 26.95 34.34 3.00 o 2 8 1 20.49 29.86 5.04 o 3 8 1 346.64 328.86 10.32 o 4 8 1 5.85 12.57 16.62 o -3 9 1 693.98 719.55 15.85 o -2 9 1 160.17 163.15 10.00 o -1 9 1 55.56 64.27 4.02 o 0 9 1 622.06 621.40 8.08 o 1 9 1 2569.43 2667.82 31.12 o 2 9 1 1284.42 1267.18 26.85 o 3 9 1 210.35 228.45 9.21 o -3 10 1 7.43 12.95 8.43 o -2 10 1 175.84 173.72 8.20 o -1 10 1 258.55 264.09 7.42 o 0 10 1 258.67 252.68 5.63 o 1 10 1 5.07 1.43 4.54 o 2 10 1 1.16 -0.53 5.67 o 3 10 1 112.02 112.63 8.65 o -2 11 1 118.40 117.20 8.10 o -1 11 1 10.13 10.43 4.83 o 0 11 1 418.69 424.51 9.24 o 1 11 1 765.11 786.04 15.17 o 2 11 1 834.22 868.73 17.63 o -2 12 1 113.79 116.97 11.05 o -1 12 1 141.31 156.35 9.75 o 0 12 1 128.26 136.63 9.02 o 1 12 1 9.54 4.67 5.99 o 2 12 1 161.92 163.07 9.71 o -1 13 1 1.96 3.40 10.63 o 0 13 1 347.54 360.12 16.35 o 1 13 1 364.91 402.34 18.02 o -4 0 2 1346.90 1304.80 24.04 o -3 0 2 1884.51 1881.05 27.02 o -2 0 2 3031.61 2813.07 37.94 o -1 0 2 12622.47 13114.55 169.15 o 0 0 2 452.17 481.86 6.64 o 1 0 2 292.25 285.17 5.69 o 2 0 2 4700.57 4752.45 62.77 o 3 0 2 3149.30 2991.19 61.70 o 4 0 2 1006.10 979.65 24.59 o 5 0 2 129.27 121.49 15.90 o -5 1 2 0.68 4.87 13.06 o -4 1 2 3.36 1.18 3.54 o -3 1 2 145.01 146.20 3.61 o -2 1 2 6.93 9.54 1.43 o -1 1 2 7361.10 7913.32 72.51 o 0 1 2 2045.18 2062.47 19.25 o 1 1 2 350.59 373.93 4.13 o 2 1 2 1.42 1.83 1.50 o 3 1 2 83.49 79.22 3.25 o 4 1 2 0.33 -3.12 3.93 o 5 1 2 2.45 3.51 7.04 o -5 2 2 24.98 48.10 15.26 o -4 2 2 297.29 289.06 10.48 o -3 2 2 2858.12 2814.83 27.55 o -2 2 2 12940.31 13131.18 120.31 o -1 2 2 2018.25 1995.10 18.89 o 0 2 2 58.83 54.93 1.26 o 1 2 2 2576.89 2659.15 25.04 o 2 2 2 4608.79 4518.79 42.32 o 3 2 2 3045.32 2998.11 42.86 o 4 2 2 727.47 740.10 12.68 o -4 3 2 34.52 31.85 7.31 o -3 3 2 18.12 19.77 2.49 o -2 3 2 1.48 2.85 1.42 o -1 3 2 21.58 33.69 1.17 o 0 3 2 7.35 9.80 0.99 o 1 3 2 829.69 887.01 10.67 o 2 3 2 7.17 4.38 1.32 o 3 3 2 0.11 5.54 3.11 o 4 3 2 19.23 12.41 4.80 o -4 4 2 266.61 285.14 9.21 o -3 4 2 3933.90 3873.09 56.59 o -2 4 2 2579.76 2473.25 25.35 o -1 4 2 3960.47 4045.63 37.77 o 0 4 2 957.71 975.13 9.86 o 1 4 2 1631.59 1701.66 17.89 o 2 4 2 3595.14 3619.84 40.27 o 3 4 2 2430.77 2408.47 28.41 o 4 4 2 809.86 806.89 13.79 o -4 5 2 1.11 -1.61 5.49 o -3 5 2 65.35 63.07 5.25 o -2 5 2 3.50 4.23 1.95 o -1 5 2 60.51 57.61 2.29 o 0 5 2 754.50 780.56 8.36 o 1 5 2 13.31 27.13 2.81 o 2 5 2 164.22 181.67 4.61 o 3 5 2 2.30 0.85 3.44 o 4 5 2 1.62 0.44 5.44 o -4 6 2 426.11 411.73 11.63 o -3 6 2 1108.18 1134.41 19.55 o -2 6 2 2582.29 2570.17 35.72 o -1 6 2 3569.07 3631.50 36.94 o 0 6 2 10.62 6.34 1.59 o 1 6 2 415.32 392.85 6.36 o 2 6 2 1571.09 1547.91 17.66 o 3 6 2 1843.47 1852.02 25.37 o 4 6 2 461.22 471.19 12.27 o -4 7 2 158.80 128.06 10.23 o -3 7 2 46.15 38.82 6.52 o -2 7 2 125.39 129.48 4.91 o -1 7 2 124.61 110.91 5.74 o 0 7 2 842.72 828.76 9.35 o 1 7 2 319.92 316.40 5.43 o 2 7 2 1.61 4.39 3.28 o 3 7 2 0.07 -0.93 3.99 o 4 7 2 46.46 43.20 7.38 o -4 8 2 182.43 188.49 9.84 o -3 8 2 1051.77 1047.07 19.45 o -2 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4 12.09 15.24 1.76 o -1 1 4 63.93 69.51 1.49 o 0 1 4 804.68 821.44 8.00 o 1 1 4 91.09 96.71 2.28 o 2 1 4 47.05 44.08 1.89 o 3 1 4 15.44 12.76 3.23 o 4 1 4 0.13 15.48 5.88 o -5 2 4 395.65 383.04 20.80 o -4 2 4 820.79 865.57 15.94 o -3 2 4 867.65 870.08 11.80 o -2 2 4 5.64 9.96 1.49 o -1 2 4 1866.23 1849.07 20.54 o 0 2 4 14783.12 14678.59 164.40 o 1 2 4 8130.17 8017.90 78.85 o 2 2 4 3542.64 3558.17 43.22 o 3 2 4 28.99 36.82 3.26 o 4 2 4 261.36 257.66 7.45 o -4 3 4 21.52 21.54 5.25 o -3 3 4 549.62 552.06 8.59 o -2 3 4 11.90 21.24 1.60 o -1 3 4 15.67 12.15 1.40 o 0 3 4 29.05 30.75 1.30 o 1 3 4 41.95 41.66 2.10 o 2 3 4 59.79 64.21 3.06 o 3 3 4 2.21 4.45 2.99 o 4 3 4 62.76 64.73 5.30 o -4 4 4 1273.16 1218.35 21.06 o -3 4 4 477.82 483.95 8.09 o -2 4 4 97.46 103.14 2.81 o -1 4 4 3289.08 3401.18 34.29 o 0 4 4 4185.40 4016.29 37.46 o 1 4 4 8333.41 8463.86 97.77 o 2 4 4 1818.25 1804.98 21.38 o 3 4 4 46.38 47.67 5.52 o 4 4 4 131.24 124.91 7.15 o -4 5 4 121.00 108.07 7.18 o -3 5 4 34.20 47.22 4.44 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