#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016143.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_2016143_Fobs loop_ _publ_author_name 'Ojala, Charles R.' 'Ojala, William H.' 'Britton, Doyle' 'Cramer, Christopher J.' _publ_section_title ; Three polymorphs of 4-4'-diiodobenzalazine, and 4-chloro-4'-iodobenzalazine ; _journal_coeditor_code GA3056 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o518 _journal_page_last o523 _journal_volume 63 _journal_year 2007 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.900 _cell_angle_gamma 90.000 _cell_length_a 11.4989 _cell_length_b 4.0006 _cell_length_c 14.7173 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.7519 _[local]_cod_data_source_file ga3056I,Clsup5.hkl _[local]_cod_data_source_block I,Cl #BEGIN Tags that were not found in dictionaries: _shelx_title 'ClI in Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.86 _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+1/2' loop_ 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16.16 o 3 1 -17 44.68 68.87 17.88 o 4 1 -17 22.06 30.99 20.58 o 5 1 -17 54.15 102.32 31.50 o 6 1 -17 23.47 -32.22 34.48 o -2 2 -17 4.21 -20.32 20.32 o -1 2 -17 126.28 152.00 36.37 o 0 2 -17 138.88 97.48 32.81 o 1 2 -17 99.48 110.73 25.98 o 2 2 -17 0.85 -14.04 20.34 o 3 2 -17 94.30 91.86 21.99 o -7 0 -16 279.35 316.01 39.58 o -6 0 -16 236.58 237.39 33.87 o -5 0 -16 19.12 84.09 26.76 o -4 0 -16 146.93 189.82 29.58 o -3 0 -16 664.05 724.28 42.19 o -2 0 -16 589.77 625.90 39.52 o -1 0 -16 80.61 130.63 24.75 o 0 0 -16 144.96 184.54 18.37 o 1 0 -16 907.28 977.99 34.19 o 2 0 -16 667.97 624.46 43.00 o 3 0 -16 123.60 137.39 29.37 o 4 0 -16 142.73 220.61 32.82 o 5 0 -16 336.59 371.09 40.84 o 6 0 -16 545.47 409.56 43.18 o 7 0 -16 61.68 35.20 32.97 o -7 1 -16 5.46 -33.48 33.48 o -6 1 -16 97.02 120.49 21.81 o -5 1 -16 348.19 422.85 66.23 o -4 1 -16 287.87 325.50 54.96 o -3 1 -16 38.17 40.12 25.20 o -2 1 -16 189.24 232.59 33.18 o -1 1 -16 454.96 479.94 25.70 o 0 1 -16 520.39 511.20 45.36 o 1 1 -16 53.33 57.43 14.34 o 2 1 -16 147.44 157.65 16.16 o 3 1 -16 216.69 225.67 18.50 o 4 1 -16 356.26 389.22 24.06 o 5 1 -16 253.48 231.38 20.35 o 6 1 -16 45.51 19.70 17.42 o 7 1 -16 139.29 135.22 39.10 o -4 2 -16 74.00 87.39 31.71 o -3 2 -16 146.13 153.43 32.91 o -2 2 -16 114.69 135.64 26.77 o -1 2 -16 34.15 -11.31 17.73 o 0 2 -16 38.48 61.30 18.61 o 1 2 -16 245.46 235.66 23.74 o 2 2 -16 129.71 125.24 20.72 o 3 2 -16 28.48 7.02 21.47 o 4 2 -16 6.65 13.50 26.58 o 5 2 -16 285.25 333.69 52.73 o 6 2 -16 131.25 142.32 37.57 o -8 1 -15 21.54 7.04 21.93 o -7 1 -15 32.31 26.04 38.72 o -6 1 -15 15.81 11.57 18.91 o -5 1 -15 2.96 5.54 16.87 o -4 1 -15 81.71 96.75 17.32 o -3 1 -15 152.83 182.89 18.51 o -2 1 -15 16.08 -0.26 29.17 o -1 1 -15 6.46 -6.46 14.59 o 0 1 -15 118.09 127.27 14.08 o 1 1 -15 149.31 169.85 15.51 o 2 1 -15 15.28 14.06 12.92 o 3 1 -15 52.24 64.87 21.91 o 4 1 -15 4.77 -2.07 13.88 o 5 1 -15 121.34 188.17 20.88 o 6 1 -15 22.99 24.26 28.29 o 7 1 -15 2.67 -3.73 20.46 o 8 1 -15 2.76 -31.59 31.59 o -6 2 -15 103.79 108.86 29.91 o -5 2 -15 136.47 193.46 33.21 o -4 2 -15 78.13 25.50 29.49 o -3 2 -15 47.05 89.01 26.79 o -2 2 -15 109.29 93.50 17.96 o -1 2 -15 237.61 218.93 24.58 o 0 2 -15 100.86 104.15 22.04 o 1 2 -15 6.00 28.72 16.69 o 2 2 -15 45.20 50.58 18.29 o 3 2 -15 165.72 169.28 20.87 o 4 2 -15 343.30 357.28 25.74 o 5 2 -15 0.81 5.53 24.81 o 6 2 -15 43.79 63.16 37.49 o 7 2 -15 174.11 188.32 36.19 o -4 3 -15 103.17 147.21 32.13 o -3 3 -15 172.11 180.72 32.70 o -2 3 -15 82.75 100.72 30.75 o -1 3 -15 5.03 31.33 20.96 o 0 3 -15 175.58 214.80 24.33 o 1 3 -15 208.84 239.79 25.18 o 2 3 -15 63.13 36.40 27.75 o -9 0 -14 129.64 133.94 33.51 o -8 0 -14 374.08 391.33 36.22 o -7 0 -14 282.91 304.75 34.72 o -6 0 -14 3.41 -21.95 21.95 o -5 0 -14 466.49 522.74 38.02 o -4 0 -14 1252.57 1250.45 54.78 o -3 0 -14 428.96 488.60 32.19 o -2 0 -14 20.89 33.30 16.05 o -1 0 -14 588.75 584.81 24.94 o 0 0 -14 1450.82 1418.25 40.03 o 1 0 -14 410.10 398.96 21.28 o 2 0 -14 22.30 47.49 13.62 o 3 0 -14 12.96 18.36 13.83 o 4 0 -14 1465.04 1462.98 63.18 o 5 0 -14 660.48 605.54 42.61 o 6 0 -14 175.61 190.54 30.06 o 7 0 -14 4.69 -2.04 26.91 o 8 0 -14 484.39 425.78 41.65 o 9 0 -14 748.26 816.60 53.36 o 10 0 -14 16.42 13.72 36.67 o -9 1 -14 92.81 162.75 27.03 o -8 1 -14 3.21 -16.56 19.88 o -7 1 -14 229.75 234.93 23.72 o -6 1 -14 508.86 483.84 39.97 o -5 1 -14 360.93 363.19 22.95 o -4 1 -14 8.97 2.94 14.70 o -3 1 -14 266.33 234.54 16.74 o -2 1 -14 899.65 859.68 40.81 o -1 1 -14 805.39 762.90 28.59 o 0 1 -14 24.29 31.65 11.13 o 1 1 -14 263.24 252.72 16.66 o 2 1 -14 721.96 735.45 24.11 o 3 1 -14 1139.84 1175.83 37.05 o 4 1 -14 88.84 114.30 16.96 o 5 1 -14 205.58 229.81 21.82 o 6 1 -14 466.72 382.95 31.91 o 7 1 -14 485.46 458.42 28.46 o 8 1 -14 88.86 80.40 21.95 o 9 1 -14 33.90 57.33 33.66 o -8 2 -14 138.47 153.79 39.91 o -7 2 -14 70.05 114.98 24.74 o -6 2 -14 3.55 -25.89 25.89 o -5 2 -14 122.60 172.17 30.72 o -4 2 -14 242.01 262.89 22.18 o -3 2 -14 253.26 254.00 22.35 o -2 2 -14 15.13 -4.74 15.14 o -1 2 -14 153.63 189.04 18.83 o 0 2 -14 447.87 443.77 32.58 o 1 2 -14 248.05 251.59 20.99 o 2 2 -14 120.92 132.84 18.03 o 3 2 -14 236.22 228.61 20.88 o 4 2 -14 326.59 314.01 32.15 o 5 2 -14 237.43 249.96 22.85 o 6 2 -14 31.22 37.63 20.68 o 7 2 -14 24.72 56.46 50.66 o 8 2 -14 222.65 280.22 28.67 o -4 3 -14 3.25 7.49 21.54 o -3 3 -14 40.73 83.58 54.99 o -2 3 -14 38.82 44.27 19.47 o -1 3 -14 56.82 66.84 19.97 o 0 3 -14 6.43 -18.57 23.09 o 1 3 -14 49.45 74.70 20.18 o 2 3 -14 31.40 51.85 19.47 o 3 3 -14 30.40 18.05 30.36 o 4 3 -14 13.29 45.90 24.43 o -10 1 -13 2.34 -14.40 29.02 o -9 1 -13 32.87 52.43 27.93 o -8 1 -13 55.35 54.50 19.69 o -7 1 -13 4.15 11.44 17.45 o -6 1 -13 24.90 13.33 16.00 o -5 1 -13 195.35 197.93 18.48 o -4 1 -13 28.88 46.15 13.74 o -3 1 -13 22.50 26.30 13.22 o -2 1 -13 17.35 13.47 10.03 o -1 1 -13 121.57 141.11 12.93 o 0 1 -13 52.52 62.78 10.94 o 1 1 -13 12.64 12.02 12.20 o 2 1 -13 305.57 302.60 19.88 o 3 1 -13 299.49 244.52 21.20 o 4 1 -13 154.40 175.96 17.98 o 5 1 -13 135.99 138.86 34.78 o 6 1 -13 20.48 12.06 33.98 o 7 1 -13 75.71 50.64 53.77 o 8 1 -13 230.68 219.73 22.82 o 9 1 -13 3.34 -21.39 21.39 o 10 1 -13 8.47 -33.30 33.30 o -9 2 -13 6.83 -9.70 37.51 o -8 2 -13 40.62 54.25 22.83 o -7 2 -13 147.06 125.89 23.24 o -6 2 -13 232.80 237.62 24.02 o -5 2 -13 18.91 0.24 24.35 o -4 2 -13 40.25 43.91 15.99 o -3 2 -13 378.22 384.14 28.48 o -2 2 -13 413.45 422.37 22.23 o -1 2 -13 84.27 119.69 15.78 o 0 2 -13 61.96 98.52 19.90 o 1 2 -13 300.80 275.58 20.52 o 2 2 -13 462.66 506.28 24.94 o 3 2 -13 128.52 150.35 24.48 o 4 2 -13 10.41 12.24 20.00 o 5 2 -13 163.99 143.89 19.87 o 6 2 -13 263.76 250.63 24.18 o 7 2 -13 111.84 172.46 22.14 o 8 2 -13 4.73 -24.01 51.73 o 9 2 -13 85.13 79.70 26.91 o -6 3 -13 42.39 44.81 34.30 o -5 3 -13 272.38 303.56 52.39 o -4 3 -13 231.88 266.93 24.78 o -3 3 -13 12.37 -0.09 18.81 o -2 3 -13 25.88 9.63 17.96 o -1 3 -13 297.11 278.67 23.70 o 0 3 -13 268.36 304.38 28.44 o 1 3 -13 132.40 162.30 20.60 o 2 3 -13 12.48 -6.76 18.12 o 3 3 -13 184.45 212.79 31.43 o 4 3 -13 382.87 374.44 26.35 o 5 3 -13 130.07 217.07 23.90 o 6 3 -13 0.04 5.26 26.89 o -11 0 -12 7.47 53.36 34.27 o -10 0 -12 251.01 285.95 38.92 o -9 0 -12 533.86 497.22 41.65 o -8 0 -12 185.47 211.51 28.86 o -7 0 -12 39.24 33.99 21.44 o -6 0 -12 1043.30 1083.84 49.61 o -5 0 -12 806.73 859.09 42.58 o -4 0 -12 721.10 663.50 36.43 o -3 0 -12 12.29 16.43 19.08 o -2 0 -12 1068.69 1055.73 31.26 o -1 0 -12 1870.12 1808.67 79.06 o 0 0 -12 971.97 951.33 29.22 o 1 0 -12 1103.50 1059.79 57.18 o 2 0 -12 1774.61 1849.76 46.95 o 3 0 -12 2473.15 2520.58 59.89 o 4 0 -12 1460.92 1560.05 42.38 o 5 0 -12 146.14 166.29 17.67 o 6 0 -12 415.81 396.14 35.56 o 7 0 -12 1477.99 1269.79 62.55 o 8 0 -12 438.17 497.37 41.41 o 9 0 -12 114.33 158.11 33.96 o 10 0 -12 90.75 114.81 35.95 o 11 0 -12 121.89 173.34 41.59 o -10 1 -12 71.51 93.88 23.70 o -9 1 -12 26.89 -10.17 20.17 o -8 1 -12 359.25 361.16 26.31 o -7 1 -12 766.36 727.28 44.76 o -6 1 -12 270.56 268.97 25.08 o -5 1 -12 42.20 67.62 20.47 o -4 1 -12 755.75 738.77 28.65 o -3 1 -12 1444.52 1433.03 32.20 o -2 1 -12 770.79 778.68 25.57 o -1 1 -12 68.68 60.31 8.46 o 0 1 -12 604.08 615.03 19.05 o 1 1 -12 1229.28 1253.50 36.51 o 2 1 -12 1355.06 1334.23 38.35 o 3 1 -12 45.09 56.46 24.16 o 4 1 -12 443.57 393.78 36.34 o 5 1 -12 923.66 974.15 43.81 o 6 1 -12 908.36 896.17 32.05 o 7 1 -12 123.96 101.85 18.34 o 8 1 -12 237.14 227.49 23.37 o 9 1 -12 378.22 362.42 30.75 o 10 1 -12 257.62 404.63 42.22 o 11 1 -12 30.22 0.24 35.53 o -10 2 -12 107.11 72.40 36.10 o -9 2 -12 130.00 157.50 24.34 o -8 2 -12 67.28 90.47 21.75 o -7 2 -12 20.79 9.08 20.46 o -6 2 -12 248.60 296.61 23.74 o -5 2 -12 471.34 420.13 19.97 o -4 2 -12 111.64 186.29 76.89 o -3 2 -12 6.55 16.11 13.47 o -2 2 -12 448.05 453.54 25.27 o -1 2 -12 729.04 681.91 43.59 o 0 2 -12 293.16 281.63 19.59 o 1 2 -12 48.87 55.45 13.83 o 2 2 -12 96.15 119.03 19.32 o 3 2 -12 831.63 836.78 30.47 o 4 2 -12 210.38 198.34 19.09 o 5 2 -12 9.93 15.30 17.67 o 6 2 -12 77.36 118.48 18.85 o 7 2 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o -2 1 -11 293.76 283.93 11.80 o -1 1 -11 248.06 229.37 12.97 o 0 1 -11 561.40 570.77 17.46 o 1 1 -11 436.75 429.05 15.80 o 2 1 -11 249.76 251.21 28.72 o 3 1 -11 407.44 443.65 26.89 o 4 1 -11 79.45 89.22 26.13 o 5 1 -11 30.28 39.00 12.96 o 6 1 -11 295.99 248.97 19.79 o 7 1 -11 55.49 33.01 16.00 o 8 1 -11 64.06 48.69 17.88 o 9 1 -11 3.18 -16.62 19.32 o 10 1 -11 15.82 26.83 22.40 o 11 1 -11 92.49 193.31 38.62 o 12 1 -11 18.77 54.33 39.10 o -11 2 -11 56.02 94.42 33.81 o -10 2 -11 0.76 24.06 17.78 o -9 2 -11 89.99 132.71 21.81 o -8 2 -11 268.34 261.02 25.35 o -7 2 -11 193.95 204.04 21.56 o -6 2 -11 7.10 -0.32 16.84 o -5 2 -11 290.19 277.85 16.86 o -4 2 -11 262.80 252.74 20.86 o -3 2 -11 352.19 323.04 19.21 o -2 2 -11 14.41 8.46 17.84 o -1 2 -11 78.37 89.74 14.67 o 0 2 -11 146.64 152.54 29.69 o 1 2 -11 881.78 869.82 42.52 o 2 2 -11 291.52 310.26 19.30 o 3 2 -11 44.53 27.91 13.00 o 4 2 -11 377.83 393.37 21.90 o 5 2 -11 687.55 678.46 28.23 o 6 2 -11 150.54 180.93 29.78 o 7 2 -11 73.83 37.14 18.78 o 8 2 -11 43.40 55.92 26.34 o 9 2 -11 206.06 240.30 46.35 o 10 2 -11 28.34 44.80 26.77 o 11 2 -11 21.72 2.46 30.16 o -9 3 -11 52.31 70.63 35.38 o -8 3 -11 2.81 28.23 34.11 o -7 3 -11 128.06 148.05 33.09 o -6 3 -11 302.60 297.08 24.73 o -5 3 -11 80.82 104.08 20.01 o -4 3 -11 82.48 124.12 18.51 o -3 3 -11 107.32 105.85 24.08 o -2 3 -11 601.36 534.25 47.76 o -1 3 -11 351.06 326.36 22.06 o 0 3 -11 75.84 89.64 16.68 o 1 3 -11 9.42 8.01 15.57 o 2 3 -11 723.39 709.24 29.55 o 3 3 -11 380.08 333.31 23.03 o 4 3 -11 92.47 74.10 18.16 o 5 3 -11 15.07 59.49 18.47 o 6 3 -11 114.90 101.26 21.43 o 7 3 -11 285.44 312.45 27.60 o 8 3 -11 164.07 162.85 25.46 o 9 3 -11 0.51 -36.55 36.55 o -5 4 -11 13.91 25.56 38.77 o -4 4 -11 247.84 239.03 38.41 o -3 4 -11 242.60 294.17 28.96 o -2 4 -11 11.09 29.91 30.38 o -1 4 -11 40.21 35.82 21.10 o 0 4 -11 281.40 257.81 30.20 o 1 4 -11 309.26 299.51 28.00 o 2 4 -11 27.08 -2.47 30.66 o 3 4 -11 38.16 45.20 21.41 o -12 0 -10 53.12 30.18 39.43 o -11 0 -10 422.30 373.10 41.89 o -10 0 -10 441.84 413.79 36.97 o -9 0 -10 187.04 171.27 28.59 o -8 0 -10 259.61 215.59 27.27 o -7 0 -10 987.14 1040.11 47.93 o -6 0 -10 1981.69 1851.69 71.83 o -5 0 -10 508.54 492.50 31.77 o -4 0 -10 130.44 132.62 19.19 o -3 0 -10 2911.83 2871.83 63.10 o -2 0 -10 2675.51 2665.09 59.31 o -1 0 -10 2232.34 2245.52 52.26 o 0 0 -10 371.65 361.04 16.17 o 1 0 -10 2003.87 2063.80 48.32 o 2 0 -10 4213.10 4305.25 91.88 o 3 0 -10 1377.92 1473.96 38.60 o 4 0 -10 17.56 17.06 23.48 o 5 0 -10 1374.32 1352.37 37.95 o 6 0 -10 1748.85 1704.73 84.52 o 7 0 -10 1060.92 1097.98 34.46 o 8 0 -10 16.30 35.17 23.87 o 9 0 -10 235.07 252.89 34.66 o 10 0 -10 535.42 540.22 46.55 o 11 0 -10 336.42 439.71 47.06 o 12 0 -10 30.32 -16.76 41.80 o 13 0 -10 17.71 25.29 50.00 o -12 1 -10 178.70 345.11 42.97 o -11 1 -10 28.39 -1.13 22.39 o -10 1 -10 92.70 94.83 20.91 o -9 1 -10 563.98 552.37 28.28 o -8 1 -10 763.67 750.72 30.29 o -7 1 -10 84.91 116.50 33.45 o -6 1 -10 210.16 227.75 48.50 o -5 1 -10 710.50 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