#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:10:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180826 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/57/2015768.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_2015768_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 122.960 _cell_angle_gamma 90.000 _cell_length_a 18.9990 _cell_length_b 3.8410 _cell_length_c 41.6900 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file sq3046Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' o-chlorobenzonitrile in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.00 _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 70.04 73.29 2.52 o 2 0 0 1949.63 2083.71 29.37 o 3 0 0 74.93 56.48 5.52 o 4 0 0 47210.27 46491.40 472.15 o 5 0 0 0.06 4.72 5.06 o 6 0 0 19547.91 19755.55 267.05 o 7 0 0 79.92 78.03 8.91 o 8 0 0 6843.92 6416.64 91.11 o 9 0 0 4.68 12.82 8.69 o 10 0 0 3030.43 3027.41 46.95 o 11 0 0 0.37 1.96 12.71 o 12 0 0 1094.20 1001.68 30.61 o 13 0 0 494.11 513.99 25.21 o 14 0 0 2013.98 1963.88 129.54 o 15 0 0 4.11 24.58 18.95 o 16 0 0 333.80 312.82 34.95 o 17 0 0 8.21 33.10 49.09 o 18 0 0 400.39 443.52 58.58 o 19 0 0 3.62 0.93 35.38 o 20 0 0 966.38 1013.47 59.62 o 1 1 0 21.42 23.12 4.07 o 2 1 0 64400.47 64379.75 459.96 o 3 1 0 589.42 613.07 9.56 o 4 1 0 5371.28 5450.54 53.87 o 5 1 0 10.15 7.31 4.24 o 6 1 0 9377.05 9281.61 79.75 o 7 1 0 59.90 66.12 6.79 o 8 1 0 5412.97 5706.42 60.45 o 9 1 0 88.87 106.36 13.09 o 10 1 0 1239.99 1261.79 25.03 o 11 1 0 1.31 14.64 9.02 o 12 1 0 78.55 54.81 11.35 o 13 1 0 0.07 17.61 12.35 o 14 1 0 2612.02 2611.14 42.72 o 15 1 0 104.01 118.43 17.19 o 16 1 0 91.99 82.41 17.90 o 17 1 0 18.07 21.53 20.28 o 18 1 0 188.07 183.48 23.83 o 19 1 0 3.87 -20.30 28.78 o 20 1 0 96.12 66.32 29.58 o 0 2 0 2166.10 2024.03 36.06 o 1 2 0 37.78 38.44 6.93 o 2 2 0 1967.16 2152.39 25.57 o 3 2 0 2.03 9.36 7.61 o 4 2 0 368.16 392.22 12.02 o 5 2 0 475.90 495.76 13.40 o 6 2 0 4.45 17.76 8.32 o 7 2 0 4.11 6.88 11.74 o 8 2 0 145.47 164.21 13.67 o 9 2 0 72.00 68.34 11.65 o 10 2 0 0.26 -7.37 15.95 o 11 2 0 0.01 0.84 15.08 o 12 2 0 86.36 87.74 17.16 o 13 2 0 54.53 62.14 15.46 o 14 2 0 209.15 241.40 19.65 o 15 2 0 73.29 65.76 18.44 o 16 2 0 62.63 40.19 20.38 o 17 2 0 2.76 27.37 22.92 o 18 2 0 0.20 22.89 26.22 o 1 3 0 82.85 78.13 11.14 o 2 3 0 142.93 140.73 12.80 o 3 3 0 279.66 266.93 14.70 o 4 3 0 7.00 8.67 12.59 o 5 3 0 42.92 61.92 15.17 o 6 3 0 260.58 246.46 19.41 o 7 3 0 11.43 19.55 15.80 o 8 3 0 132.52 108.47 17.61 o 9 3 0 280.39 293.78 22.05 o 10 3 0 461.27 438.76 34.58 o 11 3 0 0.65 15.05 20.29 o 12 3 0 131.58 196.12 34.12 o 13 3 0 177.79 155.71 22.38 o 14 3 0 391.20 461.95 40.53 o 15 3 0 4.29 -6.51 30.93 o 16 3 0 38.99 70.99 33.73 o 0 4 0 100.66 112.53 35.58 o 1 4 0 295.46 352.85 34.98 o 2 4 0 13.40 11.46 24.18 o 3 4 0 249.74 252.78 27.35 o 4 4 0 11.97 15.93 23.01 o 5 4 0 142.44 159.65 26.59 o 6 4 0 0.43 -15.20 26.00 o 7 4 0 162.40 190.71 31.11 o 8 4 0 175.46 147.99 31.10 o 9 4 0 97.76 125.81 28.19 o 10 4 0 148.48 141.09 34.45 o 11 4 0 611.07 529.60 59.47 o 12 4 0 74.72 79.75 71.55 o -20 1 1 24.45 65.92 29.49 o -19 1 1 46.41 34.04 25.07 o -18 1 1 41.09 38.01 20.49 o -17 1 1 22.77 45.18 18.81 o -16 1 1 174.44 179.46 30.72 o -15 1 1 1401.65 1357.80 34.06 o -14 1 1 625.21 643.76 21.50 o -13 1 1 25.46 35.48 11.88 o -12 1 1 126.03 124.17 12.91 o -11 1 1 91.02 83.11 9.84 o -10 1 1 171.76 144.45 10.64 o -9 1 1 10.04 14.60 7.05 o -8 1 1 2621.33 2637.96 31.27 o -7 1 1 869.96 868.91 16.34 o -6 1 1 0.05 3.39 4.65 o -5 1 1 712.42 766.68 11.73 o -4 1 1 5411.50 5376.78 45.49 o -3 1 1 1770.05 1879.79 19.83 o -2 1 1 20964.16 21565.65 158.99 o -1 1 1 2267.45 2393.54 23.29 o 0 1 1 263.58 282.98 7.22 o 1 1 1 625.90 659.84 10.25 o 2 1 1 5791.83 5906.55 48.66 o 3 1 1 14.33 12.10 3.73 o 4 1 1 12974.09 12791.97 98.61 o 5 1 1 992.99 1002.61 15.16 o 6 1 1 615.00 570.41 11.78 o 7 1 1 968.05 945.50 17.46 o 8 1 1 5813.08 5954.93 57.59 o 9 1 1 417.82 417.44 13.12 o 10 1 1 1667.16 1540.39 24.52 o 11 1 1 136.40 156.91 13.10 o 12 1 1 168.56 198.89 15.17 o 13 1 1 477.43 464.40 19.70 o 14 1 1 1480.84 1521.47 32.43 o 15 1 1 573.11 590.30 35.77 o 16 1 1 1096.26 1074.89 32.88 o 17 1 1 35.31 58.51 20.16 o 18 1 1 55.15 72.35 21.84 o 19 1 1 60.12 55.64 26.92 o 20 1 1 33.18 -3.73 34.16 o -19 2 1 3.56 23.45 44.17 o -18 2 1 18.14 25.97 29.74 o -17 2 1 760.67 858.18 40.38 o -16 2 1 485.37 492.36 25.71 o -15 2 1 36.93 34.63 17.68 o -14 2 1 6.75 -9.71 18.93 o -13 2 1 264.02 244.73 19.29 o -12 2 1 47.97 53.23 15.08 o -11 2 1 180.05 194.59 29.54 o -10 2 1 1389.73 1447.99 29.28 o -9 2 1 118.30 130.21 12.89 o -8 2 1 9.80 6.83 10.08 o -7 2 1 4.08 17.57 8.17 o -6 2 1 3351.40 3316.22 36.09 o -5 2 1 154.25 149.27 9.82 o -4 2 1 785.89 823.34 15.95 o -3 2 1 1770.52 1868.24 24.48 o -2 2 1 1549.12 1449.37 21.02 o -1 2 1 739.80 719.34 15.00 o 0 2 1 115.72 109.93 10.03 o 1 2 1 60.07 53.21 10.69 o 2 2 1 1314.92 1189.60 19.05 o 3 2 1 281.74 298.99 11.11 o 4 2 1 1500.91 1692.82 23.10 o 5 2 1 2880.59 2924.96 32.96 o 6 2 1 6070.88 6254.43 60.07 o 7 2 1 0.01 -0.30 9.58 o 8 2 1 141.05 119.56 12.14 o 9 2 1 671.38 685.06 20.93 o 10 2 1 817.78 818.71 23.16 o 11 2 1 1.60 21.44 23.03 o 12 2 1 216.32 243.50 18.55 o 13 2 1 534.69 540.72 23.59 o 14 2 1 627.26 645.85 25.27 o 15 2 1 159.21 149.48 20.99 o 16 2 1 1418.20 1390.24 53.50 o 17 2 1 410.00 417.91 30.17 o 18 2 1 1.28 7.58 35.14 o -16 3 1 41.44 -3.52 31.21 o -15 3 1 3.68 19.65 30.73 o -14 3 1 38.66 18.92 31.04 o -13 3 1 199.87 178.07 27.48 o -12 3 1 1.88 -20.43 20.43 o -11 3 1 10.45 45.80 23.70 o -10 3 1 356.60 331.10 23.38 o -9 3 1 351.12 376.01 23.38 o -8 3 1 487.29 449.53 23.27 o -7 3 1 69.69 116.08 17.25 o -6 3 1 21.06 15.36 16.16 o -5 3 1 34.28 47.33 22.26 o -4 3 1 2.51 3.59 13.20 o -3 3 1 24.65 32.43 13.19 o -2 3 1 32.63 45.65 11.05 o -1 3 1 0.69 8.62 11.23 o 0 3 1 156.03 153.82 12.06 o 1 3 1 350.49 345.46 15.38 o 2 3 1 303.67 266.24 14.84 o 3 3 1 239.49 262.80 14.67 o 4 3 1 4.45 14.34 13.54 o 5 3 1 225.13 230.08 17.08 o 6 3 1 6.43 31.14 15.25 o 7 3 1 425.20 435.92 23.05 o 8 3 1 157.99 154.90 21.35 o 9 3 1 574.87 559.93 26.36 o 10 3 1 347.28 352.76 25.01 o 11 3 1 473.93 431.08 50.39 o 12 3 1 1.98 41.28 23.63 o 13 3 1 108.74 118.01 23.84 o 14 3 1 380.03 399.01 31.60 o 15 3 1 57.32 136.13 32.28 o 16 3 1 86.46 121.98 39.36 o -12 4 1 25.46 19.96 32.64 o -11 4 1 256.84 208.89 43.87 o -10 4 1 98.94 108.13 35.28 o -9 4 1 2.76 6.23 26.44 o -8 4 1 100.82 99.30 29.45 o -7 4 1 234.07 219.47 40.11 o -6 4 1 5.62 0.44 34.65 o -5 4 1 11.83 29.17 23.29 o -4 4 1 0.76 7.40 22.77 o -3 4 1 111.84 119.43 23.82 o -2 4 1 144.77 151.26 22.46 o -1 4 1 57.50 56.29 21.78 o 0 4 1 37.22 37.02 23.37 o 1 4 1 17.17 38.91 38.32 o 2 4 1 95.71 111.17 24.22 o 3 4 1 131.71 139.86 24.36 o 4 4 1 75.30 78.99 26.71 o 5 4 1 57.21 62.11 23.71 o 6 4 1 42.45 19.64 26.47 o 7 4 1 190.98 253.09 33.41 o 8 4 1 146.69 175.10 26.95 o 9 4 1 11.33 8.00 26.74 o 10 4 1 253.99 311.12 40.69 o 11 4 1 107.49 131.37 37.71 o -21 0 2 270.12 338.31 54.40 o -20 0 2 74.09 101.41 34.56 o -19 0 2 253.21 188.28 34.70 o -18 0 2 61.65 30.20 46.88 o -17 0 2 33.58 94.10 29.39 o -16 0 2 91.30 82.14 23.82 o -15 0 2 261.50 307.35 31.09 o -14 0 2 369.19 404.42 40.50 o -13 0 2 200.51 181.53 19.85 o -12 0 2 49.39 45.16 11.62 o -11 0 2 2130.74 2118.89 37.69 o -10 0 2 16.11 11.79 8.89 o -9 0 2 592.20 560.63 16.84 o -8 0 2 176.41 187.41 11.32 o -7 0 2 2469.21 2423.73 35.54 o -6 0 2 17.21 28.43 11.61 o -5 0 2 705.54 734.26 14.69 o -4 0 2 19.22 19.09 4.56 o -3 0 2 34.78 41.88 4.60 o -2 0 2 82.34 76.65 3.11 o -1 0 2 5.24 3.56 1.34 o 0 0 2 1.69 -1.41 1.41 o 1 0 2 5.34 9.41 2.08 o 2 0 2 199.14 193.22 7.54 o 3 0 2 1194.79 1191.20 18.39 o 4 0 2 335.07 321.55 9.86 o 5 0 2 7.55 14.59 7.68 o 6 0 2 135.56 133.44 9.22 o 7 0 2 1311.65 1263.76 24.38 o 8 0 2 37.62 47.19 9.09 o 9 0 2 25.90 30.80 9.37 o 10 0 2 67.07 68.11 11.35 o 11 0 2 1849.12 1843.20 35.83 o 12 0 2 130.17 168.45 20.94 o 13 0 2 1167.30 1098.15 34.69 o 14 0 2 38.97 28.03 18.75 o 15 0 2 882.38 877.39 44.97 o 16 0 2 61.07 28.73 25.61 o 17 0 2 59.26 79.43 37.36 o 18 0 2 1.44 6.60 32.84 o 19 0 2 638.94 700.42 52.66 o 20 0 2 114.64 78.63 40.54 o -20 1 2 6.43 13.24 27.56 o -19 1 2 7.72 50.74 22.65 o -18 1 2 8.82 7.09 20.65 o -17 1 2 13.57 28.17 17.90 o -16 1 2 4.28 22.71 18.66 o -15 1 2 357.93 323.56 19.28 o -14 1 2 446.55 485.54 19.53 o -13 1 2 161.43 167.75 14.41 o -12 1 2 22.47 24.59 10.21 o -11 1 2 423.25 440.25 14.36 o -10 1 2 1.37 2.80 7.71 o -9 1 2 70.64 86.67 7.21 o -8 1 2 911.35 925.87 14.70 o -7 1 2 2434.62 2418.67 25.88 o -6 1 2 69.79 70.57 5.89 o -5 1 2 357.13 340.26 9.98 o -4 1 2 294.40 299.91 11.00 o -3 1 2 4517.01 4630.59 39.66 o -2 1 2 3738.37 3879.49 34.06 o -1 1 2 64.74 66.87 4.86 o 0 1 2 4.15 -0.21 3.62 o 1 1 2 3206.47 3340.02 30.26 o 2 1 2 7286.38 7598.35 60.67 o 3 1 2 1438.16 1440.68 16.35 o 4 1 2 676.45 679.40 11.17 o 5 1 2 0.08 6.47 5.01 o 6 1 2 34.01 36.83 5.70 o 7 1 2 229.99 207.71 8.81 o 8 1 2 80.96 77.77 10.72 o 9 1 2 586.73 547.45 14.32 o 10 1 2 47.18 56.17 9.04 o 11 1 2 478.64 445.50 21.54 o 12 1 2 1.27 26.72 21.49 o 13 1 2 1514.41 1561.27 31.87 o 14 1 2 380.19 387.62 26.68 o 15 1 2 284.98 266.09 21.63 o 16 1 2 86.29 79.06 18.43 o 17 1 2 331.03 369.85 26.22 o 18 1 2 37.30 49.77 25.27 o 19 1 2 53.72 96.16 27.97 o -19 2 2 79.42 219.46 92.97 o -18 2 2 91.31 90.53 72.06 o -17 2 2 512.21 530.68 36.61 o -16 2 2 336.45 325.20 23.26 o -15 2 2 339.12 277.57 21.36 o -14 2 2 14.24 32.17 15.01 o -13 2 2 454.28 466.38 21.57 o -12 2 2 45.82 46.55 15.66 o -11 2 2 204.90 220.80 16.52 o -10 2 2 894.64 900.80 31.02 o -9 2 2 876.02 840.72 21.55 o -8 2 2 85.10 92.56 9.57 o -7 2 2 2573.70 2561.45 30.67 o -6 2 2 3745.85 3897.93 40.34 o -5 2 2 622.59 583.42 13.92 o -4 2 2 1231.87 1297.39 19.94 o -3 2 2 177.43 141.99 9.43 o -2 2 2 945.20 887.03 16.30 o -1 2 2 823.41 844.63 15.76 o 0 2 2 205.06 182.05 9.97 o 1 2 2 2100.54 2033.27 25.70 o 2 2 2 322.76 327.10 11.24 o 3 2 2 289.58 294.00 11.03 o 4 2 2 1264.76 1294.65 19.92 o 5 2 2 3670.22 3638.69 38.28 o 6 2 2 9.96 10.29 9.70 o 7 2 2 214.05 241.46 14.18 o 8 2 2 19.40 29.60 11.58 o 9 2 2 1537.73 1509.84 31.42 o 10 2 2 28.00 43.32 12.64 o 11 2 2 57.91 44.93 13.86 o 12 2 2 71.83 64.68 18.81 o 13 2 2 267.80 262.38 18.46 o 14 2 2 56.31 51.51 17.08 o 15 2 2 825.43 814.79 29.64 o 16 2 2 0.65 47.05 19.81 o 17 2 2 192.69 137.51 25.29 o 18 2 2 49.08 39.98 31.53 o -17 3 2 44.91 71.89 50.52 o -16 3 2 154.62 148.24 33.08 o -15 3 2 119.40 119.75 32.28 o -14 3 2 49.57 91.51 29.38 o -13 3 2 324.32 343.94 35.21 o -12 3 2 235.91 297.07 37.01 o -11 3 2 47.84 31.48 18.78 o -10 3 2 304.86 279.78 25.13 o -9 3 2 619.87 569.34 25.22 o -8 3 2 256.58 277.35 20.67 o -7 3 2 1.59 -1.74 18.32 o -6 3 2 123.97 135.38 16.51 o -5 3 2 80.63 98.74 14.15 o -4 3 2 1007.23 984.19 22.27 o -3 3 2 38.75 24.46 11.36 o -2 3 2 0.36 5.88 13.28 o -1 3 2 850.16 839.70 20.42 o 0 3 2 311.05 299.36 14.98 o 1 3 2 306.04 299.49 14.90 o 2 3 2 3.13 16.70 12.33 o 3 3 2 189.56 199.20 14.79 o 4 3 2 85.69 104.62 14.98 o 5 3 2 323.30 345.05 20.53 o 6 3 2 183.91 125.20 16.78 o 7 3 2 1916.25 1875.05 40.90 o 8 3 2 26.31 4.81 16.86 o 9 3 2 14.58 27.70 19.75 o 10 3 2 193.72 204.45 35.78 o 11 3 2 256.90 286.33 25.17 o 12 3 2 183.26 152.42 23.48 o 13 3 2 1.46 -21.30 23.62 o 14 3 2 306.79 309.75 30.41 o 15 3 2 80.34 88.23 28.51 o 16 3 2 1.87 -42.23 53.18 o -12 4 2 233.26 279.58 38.38 o -11 4 2 2.84 43.35 37.39 o -10 4 2 143.81 83.92 55.74 o -9 4 2 6.96 20.26 31.33 o -8 4 2 121.77 100.51 25.52 o -7 4 2 0.42 3.52 25.71 o -6 4 2 10.78 52.04 24.36 o -5 4 2 39.43 28.63 25.58 o -4 4 2 1.98 42.97 29.71 o -3 4 2 36.02 16.50 23.65 o -2 4 2 74.84 132.76 47.35 o -1 4 2 34.76 14.11 24.35 o 0 4 2 333.25 331.47 27.08 o 1 4 2 69.01 56.69 31.72 o 2 4 2 25.45 43.14 21.15 o 3 4 2 51.86 41.08 23.26 o 4 4 2 104.98 121.30 25.05 o 5 4 2 35.13 20.22 24.00 o 6 4 2 0.29 15.87 24.15 o 7 4 2 42.68 46.19 25.83 o 8 4 2 173.86 228.31 30.02 o 9 4 2 5.23 33.72 29.15 o 10 4 2 6.60 35.76 28.52 o 11 4 2 32.28 14.83 38.18 o -21 1 3 57.75 67.91 69.77 o -20 1 3 174.79 227.53 30.39 o -19 1 3 216.66 294.25 36.67 o -18 1 3 42.62 35.46 20.10 o -17 1 3 713.11 714.47 28.26 o -16 1 3 662.53 661.48 26.32 o -15 1 3 303.15 298.44 19.13 o -14 1 3 138.13 177.66 15.82 o -13 1 3 506.16 516.73 18.80 o -12 1 3 542.44 511.90 16.71 o -11 1 3 562.35 537.20 15.27 o -10 1 3 883.10 871.31 15.52 o -9 1 3 1061.08 1046.04 16.37 o -8 1 3 1865.46 1788.22 21.84 o -7 1 3 351.27 457.85 11.52 o -6 1 3 5919.36 6069.54 51.70 o -5 1 3 4.92 8.89 4.29 o -4 1 3 6793.13 6574.67 56.45 o -3 1 3 48356.30 49523.48 376.95 o -2 1 3 538.87 490.51 8.81 o -1 1 3 19.51 28.97 6.28 o 0 1 3 6182.55 6188.52 57.19 o 1 1 3 22771.91 23686.05 163.23 o 2 1 3 13850.17 13936.11 105.74 o 3 1 3 602.29 608.61 9.62 o 4 1 3 5444.70 5384.67 49.38 o 5 1 3 709.90 808.84 13.43 o 6 1 3 2569.22 2486.47 27.44 o 7 1 3 221.49 219.29 11.00 o 8 1 3 160.69 143.72 9.35 o 9 1 3 78.14 87.94 8.73 o 10 1 3 968.84 1014.98 23.15 o 11 1 3 731.49 719.95 20.90 o 12 1 3 26.36 34.79 12.31 o 13 1 3 69.13 90.65 14.13 o 14 1 3 199.56 200.76 18.41 o 15 1 3 359.06 364.87 24.01 o 16 1 3 176.33 293.77 25.79 o 17 1 3 64.77 99.54 21.64 o 18 1 3 0.12 53.50 25.58 o 19 1 3 7.07 26.59 27.92 o -19 2 3 24.60 44.88 35.28 o -18 2 3 198.99 120.69 32.68 o -17 2 3 638.72 709.24 66.61 o -16 2 3 0.01 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