#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016141.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_2016141_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.346 _cell_angle_gamma 90.000 _cell_length_a 8.4303 _cell_length_b 5.6453 _cell_length_c 15.2478 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file ga3056I,I-Bsup3.hkl _[local]_cod_data_source_block I,I-B #BEGIN Tags that were not found in dictionaries: _shelx_title 'polymorph B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 598.17 611.18 18.56 o 4 0 0 14748.21 14698.66 321.49 o 6 0 0 4467.81 4431.45 103.06 o 8 0 0 449.03 475.19 56.86 o 10 0 0 1597.03 1440.87 126.95 o 1 1 0 7926.42 8240.06 78.26 o 2 1 0 18584.55 18850.21 173.73 o 3 1 0 1304.17 1200.20 21.51 o 4 1 0 2408.02 2323.06 34.83 o 5 1 0 424.86 410.56 23.61 o 6 1 0 5953.79 6062.98 83.63 o 7 1 0 803.66 702.65 58.30 o 8 1 0 2913.93 3044.01 77.41 o 9 1 0 57.95 62.35 49.94 o 10 1 0 394.43 387.95 78.54 o 0 2 0 8508.26 8430.44 117.06 o 1 2 0 6645.51 6489.05 70.99 o 2 2 0 442.61 412.09 13.38 o 3 2 0 1396.32 1389.46 25.31 o 4 2 0 2520.36 2643.99 43.33 o 5 2 0 6289.33 6484.07 94.82 o 6 2 0 1133.70 1114.23 40.40 o 7 2 0 6.27 81.99 36.22 o 8 2 0 570.29 644.43 76.86 o 9 2 0 1682.35 1631.42 87.46 o 10 2 0 303.35 207.39 69.11 o 1 3 0 4050.95 3912.29 50.78 o 2 3 0 93.09 106.59 19.04 o 3 3 0 8194.40 8147.32 89.54 o 4 3 0 0.90 4.76 21.34 o 5 3 0 89.17 80.37 27.80 o 6 3 0 11.58 46.22 30.95 o 7 3 0 3881.93 3834.04 78.45 o 8 3 0 13.26 70.79 53.55 o 9 3 0 41.30 92.01 81.86 o 0 4 0 473.46 458.68 29.99 o 1 4 0 4677.94 4729.28 60.49 o 2 4 0 540.93 505.87 24.88 o 3 4 0 1047.01 1012.01 38.30 o 4 4 0 542.47 487.97 31.90 o 5 4 0 2170.18 2257.34 76.73 o 6 4 0 377.13 404.23 44.37 o 7 4 0 37.41 63.12 51.78 o 8 4 0 170.69 197.17 59.67 o 1 5 0 895.08 940.51 37.80 o 2 5 0 1867.50 1936.27 49.97 o 3 5 0 165.72 240.93 50.82 o 4 5 0 8.19 28.95 39.89 o 5 5 0 107.65 76.15 47.39 o 6 5 0 559.35 559.67 59.15 o 7 5 0 229.95 219.62 62.01 o 0 6 0 2289.12 2378.70 110.20 o 1 6 0 4.40 26.28 46.78 o 2 6 0 93.33 111.55 48.17 o 3 6 0 37.75 -58.56 70.81 o 4 6 0 684.70 458.68 70.85 o 5 6 0 9.37 33.34 78.97 o 1 7 0 54.67 207.85 71.92 o 2 7 0 408.79 423.70 73.75 o 3 7 0 188.57 338.44 77.29 o -9 0 1 2842.89 2890.05 132.75 o -7 0 1 3799.32 3726.34 98.72 o -5 0 1 12585.47 12339.26 179.73 o -3 0 1 11254.16 11411.90 157.02 o -1 0 1 2335.03 2504.69 43.91 o 1 0 1 13161.38 12566.04 214.23 o 3 0 1 157.70 181.90 22.97 o 5 0 1 11885.39 11954.67 179.26 o 7 0 1 784.84 796.01 65.38 o 9 0 1 2299.09 2323.47 231.27 o -10 1 1 107.94 226.66 66.56 o -9 1 1 74.50 31.15 48.46 o -8 1 1 348.22 310.59 41.91 o -7 1 1 4069.79 4120.46 137.61 o -6 1 1 3893.50 4019.28 70.08 o -5 1 1 2145.29 2039.02 38.22 o -4 1 1 1068.91 1134.10 25.53 o -3 1 1 7386.24 7364.37 82.49 o -2 1 1 9232.16 9708.98 110.33 o -1 1 1 26087.16 26015.52 269.08 o 0 1 1 2099.49 2126.44 24.91 o 1 1 1 522.02 505.65 10.11 o 2 1 1 2791.02 2829.70 34.62 o 3 1 1 22576.76 22370.73 209.46 o 4 1 1 2246.93 2231.80 35.64 o 5 1 1 156.73 168.66 18.07 o 6 1 1 273.42 331.53 26.99 o 7 1 1 2186.61 2222.24 63.53 o 8 1 1 640.93 612.08 51.99 o 9 1 1 650.79 602.56 60.07 o 10 1 1 0.70 -15.90 78.23 o -10 2 1 571.63 557.26 68.37 o -9 2 1 583.74 590.91 60.01 o -8 2 1 1594.65 1622.31 84.97 o -7 2 1 314.76 270.41 32.60 o -6 2 1 626.43 676.99 35.29 o -5 2 1 1785.31 1809.14 54.78 o -4 2 1 7138.12 6932.29 84.60 o -3 2 1 4274.20 4416.79 56.60 o -2 2 1 22.27 27.73 12.43 o -1 2 1 771.37 729.70 14.96 o 0 2 1 18974.30 18739.65 172.48 o 1 2 1 7175.92 6979.04 71.03 o 2 2 1 4745.49 4650.98 56.35 o 3 2 1 0.09 7.15 13.11 o 4 2 1 7330.02 7578.42 85.88 o 5 2 1 2386.49 2386.08 45.48 o 6 2 1 3499.46 3467.35 67.28 o 7 2 1 359.74 332.12 36.09 o 8 2 1 65.63 95.45 55.06 o 9 2 1 325.63 367.63 60.08 o 10 2 1 858.81 825.75 100.31 o -9 3 1 5.78 -5.93 70.09 o -8 3 1 722.63 752.03 57.74 o -7 3 1 85.39 69.88 35.83 o -6 3 1 4227.06 4564.59 87.71 o -5 3 1 27.78 21.18 25.49 o -4 3 1 88.19 72.06 22.95 o -3 3 1 6.31 12.27 15.95 o -2 3 1 12002.19 11761.01 118.98 o -1 3 1 224.21 219.18 14.46 o 0 3 1 2754.45 2891.82 38.57 o 1 3 1 205.81 210.95 14.43 o 2 3 1 8454.19 8527.42 91.06 o 3 3 1 97.35 74.32 18.58 o 4 3 1 2776.81 2852.89 54.06 o 5 3 1 0.61 2.77 25.86 o 6 3 1 1387.93 1286.90 46.08 o 7 3 1 23.25 26.31 47.36 o 8 3 1 1737.82 1774.66 113.72 o 9 3 1 6.56 172.17 75.29 o -9 4 1 309.62 330.75 133.71 o -8 4 1 1176.69 1125.48 91.73 o -7 4 1 4.53 155.42 59.48 o -6 4 1 163.87 232.79 62.08 o -5 4 1 323.97 413.56 34.85 o -4 4 1 2915.93 2984.78 70.00 o -3 4 1 897.75 909.38 35.13 o -2 4 1 1.34 27.56 20.38 o -1 4 1 238.65 218.54 18.46 o 0 4 1 4043.86 3937.49 52.72 o 1 4 1 1479.52 1453.88 28.83 o 2 4 1 1100.05 1066.86 27.97 o 3 4 1 115.00 124.23 26.50 o 4 4 1 3350.34 3260.29 71.72 o 5 4 1 603.66 645.63 44.26 o 6 4 1 1317.33 1366.47 63.24 o 7 4 1 12.06 23.62 51.53 o 8 4 1 114.48 146.06 62.58 o -7 5 1 761.47 776.75 74.64 o -6 5 1 743.36 743.01 57.36 o -5 5 1 263.30 235.53 41.73 o -4 5 1 294.20 265.60 38.43 o -3 5 1 2305.99 2388.48 63.44 o -2 5 1 1053.55 1100.61 46.77 o -1 5 1 1645.07 1694.85 45.24 o 0 5 1 116.30 87.80 24.32 o 1 5 1 233.89 288.29 38.62 o 2 5 1 820.77 811.81 60.33 o 3 5 1 2137.80 2161.25 93.86 o 4 5 1 438.35 435.57 43.51 o 5 5 1 194.13 193.73 48.95 o 6 5 1 113.33 73.46 55.60 o 7 5 1 462.56 538.08 80.49 o -6 6 1 22.12 44.35 154.19 o -5 6 1 715.08 852.99 86.14 o -4 6 1 8.32 80.55 70.67 o -3 6 1 463.05 451.36 53.43 o -2 6 1 35.28 123.59 65.58 o -1 6 1 219.60 191.00 42.33 o 0 6 1 42.42 176.87 49.79 o 1 6 1 1271.36 1248.86 64.00 o 2 6 1 18.36 56.36 47.29 o 3 6 1 76.58 54.36 58.40 o 4 6 1 74.24 11.42 61.94 o 5 6 1 834.69 878.58 73.45 o -3 7 1 187.94 238.80 67.53 o -2 7 1 62.50 121.47 74.41 o -1 7 1 453.72 536.78 77.76 o 0 7 1 72.17 154.95 102.50 o 1 7 1 32.05 6.35 126.59 o 2 7 1 16.83 172.41 93.53 o -10 0 2 539.00 331.91 94.80 o -8 0 2 4389.15 4095.86 170.79 o -6 0 2 0.88 46.06 31.30 o -4 0 2 19056.37 19053.07 256.54 o -2 0 2 3250.81 3523.64 63.42 o 0 0 2 8215.89 8040.98 106.49 o 2 0 2 24352.97 23977.38 310.93 o 4 0 2 1247.54 1167.23 36.65 o 6 0 2 9069.21 9446.42 155.55 o 8 0 2 95.13 100.56 56.86 o 10 0 2 735.10 689.17 146.35 o -10 1 2 897.92 911.30 77.28 o -9 1 2 255.33 158.39 47.22 o -8 1 2 56.45 61.91 38.42 o -7 1 2 504.27 566.72 41.08 o -6 1 2 6109.70 6162.26 92.46 o -5 1 2 1475.64 1508.20 32.42 o -4 1 2 2014.58 2085.94 34.49 o -3 1 2 1606.56 1702.46 27.28 o -2 1 2 22969.68 24148.96 254.25 o -1 1 2 1548.60 1549.94 24.34 o 0 1 2 4407.32 4254.46 47.59 o 1 1 2 314.85 322.64 9.11 o 2 1 2 4109.97 3991.65 46.09 o 3 1 2 5649.09 5593.58 64.33 o 4 1 2 7873.66 7734.01 87.43 o 5 1 2 1215.40 1141.47 41.91 o 6 1 2 154.70 167.63 25.41 o 7 1 2 1759.95 1734.48 51.05 o 8 1 2 2126.41 2054.83 67.58 o 9 1 2 373.72 416.27 60.26 o 10 1 2 69.75 81.18 83.06 o -10 2 2 18.88 -4.09 60.35 o -9 2 2 1450.12 1412.58 97.39 o -8 2 2 763.39 794.72 51.68 o -7 2 2 1410.30 1486.88 86.50 o -6 2 2 21.77 23.06 25.33 o -5 2 2 3181.17 3370.28 64.78 o -4 2 2 2085.53 2012.83 50.51 o -3 2 2 16467.33 17195.68 193.36 o -2 2 2 880.21 896.35 24.68 o -1 2 2 485.32 457.14 12.95 o 0 2 2 2341.28 2244.56 28.77 o 1 2 2 14205.96 13566.36 150.56 o 2 2 2 2870.41 2744.25 34.38 o 3 2 2 982.51 1026.41 23.25 o 4 2 2 1483.78 1458.71 31.21 o 5 2 2 3879.62 3817.40 61.03 o 6 2 2 869.67 936.21 49.21 o 7 2 2 804.63 778.14 49.01 o 8 2 2 12.91 79.27 69.37 o 9 2 2 494.79 583.40 65.91 o -9 3 2 461.57 459.13 70.41 o -8 3 2 70.42 62.99 40.94 o -7 3 2 1836.77 1933.62 55.53 o -6 3 2 13.23 66.63 29.52 o -5 3 2 4556.92 4713.02 78.68 o -4 3 2 20.06 16.96 20.89 o -3 3 2 1874.87 1827.29 34.77 o -2 3 2 17.37 32.27 12.92 o -1 3 2 13576.93 13386.17 143.70 o 0 3 2 603.78 700.27 18.56 o 1 3 2 33.34 36.15 11.98 o 2 3 2 3.94 21.37 13.55 o 3 3 2 12438.07 12371.37 127.83 o 4 3 2 8.77 49.54 25.29 o 5 3 2 1350.70 1387.58 42.61 o 6 3 2 4.97 7.31 39.76 o 7 3 2 1303.25 1343.85 92.61 o 8 3 2 44.82 119.37 68.08 o 9 3 2 961.44 967.46 95.01 o -9 4 2 846.92 839.44 109.99 o -8 4 2 263.29 321.49 73.53 o -7 4 2 764.30 809.67 67.66 o -6 4 2 8.49 34.20 37.57 o -5 4 2 1737.97 1742.11 48.62 o -4 4 2 828.20 793.41 35.64 o -3 4 2 6974.23 6927.10 98.97 o -2 4 2 303.32 297.31 23.10 o -1 4 2 193.38 204.40 18.48 o 0 4 2 1738.69 1692.03 32.10 o 1 4 2 4974.19 4918.02 61.97 o 2 4 2 520.66 494.35 26.96 o 3 4 2 1259.95 1224.57 42.21 o 4 4 2 364.79 378.11 51.09 o 5 4 2 1814.58 1834.15 76.91 o 6 4 2 354.73 341.25 87.31 o 7 4 2 535.96 487.15 59.59 o 8 4 2 43.06 17.27 74.53 o -7 5 2 179.39 129.62 60.71 o -6 5 2 1023.86 1033.70 60.93 o -5 5 2 598.16 649.15 53.13 o -4 5 2 31.63 119.60 43.43 o -3 5 2 246.88 248.07 34.98 o -2 5 2 1432.75 1392.48 42.83 o -1 5 2 952.99 969.18 40.82 o 0 5 2 778.94 793.27 33.93 o 1 5 2 30.67 36.00 25.64 o 2 5 2 607.06 577.22 42.17 o 3 5 2 1023.04 1000.36 47.20 o 4 5 2 1652.05 1505.04 64.44 o 5 5 2 348.43 380.30 54.61 o 6 5 2 122.38 124.05 58.98 o 7 5 2 384.49 404.04 87.96 o -6 6 2 10.59 77.38 97.47 o -5 6 2 20.14 132.84 58.56 o -4 6 2 1351.54 1287.13 128.40 o -3 6 2 49.04 67.71 49.99 o -2 6 2 291.39 349.87 74.10 o -1 6 2 35.11 50.26 46.54 o 0 6 2 867.22 708.35 64.19 o 1 6 2 45.18 146.17 48.98 o 2 6 2 724.69 634.37 99.45 o 3 6 2 10.98 2.78 73.59 o 4 6 2 64.63 -26.93 56.34 o 5 6 2 40.31 16.63 78.33 o -3 7 2 12.56 30.10 66.72 o -2 7 2 386.34 271.08 186.95 o -1 7 2 32.45 17.96 72.15 o 0 7 2 249.45 291.24 74.80 o 1 7 2 36.97 72.23 92.84 o 2 7 2 234.11 160.71 91.78 o -9 0 3 1764.56 1625.73 105.67 o -7 0 3 1925.26 1987.92 71.74 o -5 0 3 827.54 841.18 33.96 o -3 0 3 24076.10 25078.97 436.67 o -1 0 3 441.94 491.12 17.13 o 1 0 3 68474.83 65265.02 882.82 o 3 0 3 2484.93 2218.10 54.34 o 5 0 3 4515.84 4571.31 105.47 o 7 0 3 3829.83 3883.21 106.63 o 9 0 3 87.61 -8.31 110.92 o -10 1 3 634.63 590.95 67.85 o -9 1 3 1726.72 1564.50 83.13 o -8 1 3 67.28 29.05 37.61 o -7 1 3 1953.98 1865.94 55.55 o -6 1 3 1622.90 1574.73 52.38 o -5 1 3 9696.66 10040.61 128.00 o -4 1 3 3458.42 3742.07 57.99 o -3 1 3 137.95 157.49 15.01 o -2 1 3 1374.05 1426.78 23.97 o -1 1 3 16971.94 17488.91 183.56 o 0 1 3 20117.92 20189.43 198.49 o 1 1 3 548.63 469.14 14.68 o 2 1 3 600.96 586.77 16.40 o 3 1 3 8306.15 8081.65 87.69 o 4 1 3 1597.77 1445.85 33.68 o 5 1 3 4276.35 4297.02 64.91 o 6 1 3 39.37 32.14 26.64 o 7 1 3 1929.50 1906.95 49.49 o 8 1 3 203.85 194.00 52.96 o 9 1 3 1535.84 1502.83 78.24 o -10 2 3 5.20 83.42 59.63 o -9 2 3 340.23 461.76 52.04 o -8 2 3 3118.12 3115.47 121.13 o -7 2 3 1292.48 1328.75 48.43 o -6 2 3 996.23 946.90 45.52 o -5 2 3 517.29 535.38 31.99 o -4 2 3 5376.09 5562.21 80.52 o -3 2 3 6770.83 6895.98 90.46 o -2 2 3 6559.59 6640.44 77.40 o -1 2 3 27.44 34.10 8.61 o 0 2 3 3800.46 3708.07 42.75 o 1 2 3 4413.74 4276.98 48.47 o 2 2 3 9378.09 9264.13 95.31 o 3 2 3 1692.82 1655.99 32.50 o 4 2 3 27.95 36.13 18.07 o 5 2 3 429.31 385.80 28.23 o 6 2 3 4582.01 4831.97 91.86 o 7 2 3 1178.93 1173.93 53.82 o 8 2 3 303.38 226.58 55.52 o 9 2 3 91.58 46.68 87.29 o -9 3 3 1.63 0.73 84.39 o -8 3 3 87.52 208.17 63.70 o -7 3 3 76.86 75.57 33.74 o -6 3 3 5070.84 5315.31 103.84 o -5 3 3 8.37 14.67 27.29 o -4 3 3 3385.96 3452.36 61.29 o -3 3 3 31.50 8.48 16.02 o -2 3 3 6119.63 6113.74 69.58 o -1 3 3 272.36 280.11 16.42 o 0 3 3 8106.44 7824.10 83.60 o 1 3 3 137.73 120.05 12.75 o 2 3 3 196.19 210.03 16.25 o 3 3 3 34.55 47.32 16.83 o 4 3 3 5255.29 5217.15 93.81 o 5 3 3 3.99 -4.66 40.75 o 6 3 3 226.21 220.89 42.37 o 7 3 3 2.43 23.43 54.44 o 8 3 3 1811.91 1857.24 84.45 o 9 3 3 3.18 155.86 103.35 o -9 4 3 44.29 148.09 78.99 o -8 4 3 1082.17 1154.85 60.46 o -7 4 3 590.19 697.27 49.57 o -6 4 3 250.18 291.83 51.58 o -5 4 3 425.89 459.66 34.92 o -4 4 3 1117.36 1171.24 53.37 o -3 4 3 1345.09 1328.17 38.85 o -2 4 3 3213.53 3144.63 52.28 o -1 4 3 3.83 15.39 23.51 o 0 4 3 2012.55 1937.17 38.71 o 1 4 3 408.24 391.52 25.41 o 2 4 3 4370.79 4477.54 72.50 o 3 4 3 1182.71 1178.83 43.00 o 4 4 3 24.14 30.09 35.95 o 5 4 3 126.72 126.00 56.73 o 6 4 3 1866.20 1973.64 77.75 o 7 4 3 232.78 210.56 58.60 o 8 4 3 194.59 187.80 66.27 o -7 5 3 264.19 249.27 77.76 o -6 5 3 213.19 243.14 47.90 o -5 5 3 1276.95 1286.72 66.07 o -4 5 3 864.58 820.34 46.76 o -3 5 3 204.01 218.80 51.06 o -2 5 3 134.05 142.20 28.60 o -1 5 3 2673.04 2806.63 58.71 o 0 5 3 1515.34 1602.87 40.43 o 1 5 3 317.02 356.71 27.67 o 2 5 3 144.76 124.88 30.92 o 3 5 3 1031.50 1080.87 83.21 o 4 5 3 231.49 210.70 47.20 o 5 5 3 227.12 272.69 58.68 o 6 5 3 30.32 -24.47 59.52 o 7 5 3 65.31 83.19 80.78 o -6 6 3 19.07 16.89 66.11 o -5 6 3 93.51 130.02 59.83 o -4 6 3 67.97 35.90 53.77 o -3 6 3 1151.32 1204.57 67.62 o -2 6 3 34.66 -28.43 47.27 o -1 6 3 47.50 36.15 48.18 o 0 6 3 31.63 99.93 41.60 o 1 6 3 1672.82 1713.53 71.48 o 2 6 3 7.39 67.06 49.66 o 3 6 3 461.78 660.81 137.53 o 4 6 3 242.40 258.36 59.39 o 5 6 3 259.00 268.11 66.66 o -3 7 3 4.39 185.03 77.99 o -2 7 3 96.81 148.90 74.88 o -1 7 3 423.73 199.11 87.59 o 0 7 3 87.41 92.45 74.07 o 1 7 3 21.76 -43.46 89.74 o 2 7 3 10.46 -38.45 132.18 o -10 0 4 283.04 187.11 142.91 o -8 0 4 5827.93 5858.88 181.91 o -6 0 4 11472.38 11532.62 204.63 o -4 0 4 9129.06 9480.86 139.68 o -2 0 4 23557.57 26034.20 334.17 o 0 0 4 397.51 428.67 24.96 o 2 0 4 15765.78 14982.97 205.94 o 4 0 4 762.97 766.86 41.77 o 6 0 4 4705.59 5020.04 101.81 o 8 0 4 1520.74 1500.24 95.27 o -10 1 4 1505.88 1400.93 81.23 o -9 1 4 555.21 533.17 57.09 o -8 1 4 766.23 746.24 47.46 o -7 1 4 0.19 1.87 30.91 o -6 1 4 4743.24 4735.42 76.46 o -5 1 4 3933.00 4003.03 64.71 o -4 1 4 6625.89 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