#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016142.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_2016142_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 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.314 _cell_angle_gamma 90.000 _cell_length_a 7.2077 _cell_length_b 4.1543 _cell_length_c 23.3173 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file ga3056I,I-Csup4.hkl _cod_data_source_block I,I-C #BEGIN Tags that were not found in dictionaries: _shelx_title 'polymorph C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.33 _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 4826.68 4792.41 175.70 o 2 0 0 68.17 69.58 13.51 o 3 0 0 15311.80 12808.62 635.79 o 4 0 0 20882.63 21380.29 960.50 o 5 0 0 2905.00 3006.54 106.62 o 6 0 0 1892.72 1935.93 89.90 o 7 0 0 5316.83 5984.98 288.72 o 8 0 0 2153.66 4301.45 443.65 o 9 0 0 0.05 217.16 182.65 o 1 1 0 13816.82 16304.70 662.82 o 2 1 0 10421.84 9983.08 249.43 o 3 1 0 3267.23 3359.22 270.00 o 4 1 0 788.10 813.48 23.81 o 5 1 0 7431.37 9691.32 325.95 o 6 1 0 1919.71 2556.90 144.99 o 7 1 0 346.38 471.86 161.30 o 8 1 0 888.84 963.53 50.71 o 9 1 0 1414.08 1720.66 75.81 o 0 2 0 9.02 61.19 22.63 o 1 2 0 74.94 267.23 89.42 o 2 2 0 39.58 127.56 46.31 o 3 2 0 16.45 935.79 943.06 o 4 2 0 352.62 301.17 50.01 o 5 2 0 566.28 796.29 160.31 o 6 2 0 99.29 238.78 45.78 o 7 2 0 55.94 419.48 187.35 o 8 2 0 64.26 167.43 36.91 o 1 3 0 1756.40 2063.12 69.36 o 2 3 0 3236.20 6511.77 1068.92 o 3 3 0 425.29 667.45 122.38 o 4 3 0 641.97 625.97 33.11 o 5 3 0 1555.92 1637.28 76.02 o 6 3 0 1176.23 1681.49 83.28 o 7 3 0 6.51 132.89 60.65 o 0 4 0 2931.66 2942.99 128.17 o 1 4 0 2671.03 2655.29 82.73 o 2 4 0 194.06 251.76 36.79 o 3 4 0 2933.42 3513.73 453.25 o 4 4 0 2293.16 2887.85 195.04 o 5 4 0 190.60 363.69 159.12 o 6 4 0 452.57 450.94 60.13 o 1 5 0 937.45 946.73 50.41 o 2 5 0 1478.59 1589.45 86.58 o 3 5 0 412.44 421.98 74.26 o -9 1 1 879.46 1012.57 58.45 o -8 1 1 112.08 134.52 52.73 o -7 1 1 319.59 857.80 385.36 o -6 1 1 3756.16 4214.17 128.93 o -5 1 1 5860.25 6710.40 173.14 o -3 1 1 5335.79 5510.92 643.39 o -2 1 1 9296.20 9127.68 258.88 o -1 1 1 9903.81 11743.04 641.77 o 0 1 1 689.75 1055.27 233.56 o 1 1 1 16063.88 18754.81 454.71 o 2 1 1 6500.11 6143.77 165.91 o 3 1 1 257.00 224.35 18.65 o 4 1 1 1587.03 1882.43 57.14 o 6 1 1 2070.49 2533.95 165.16 o 7 1 1 267.20 328.83 83.49 o 8 1 1 1097.25 1142.35 100.24 o 9 1 1 598.19 1006.17 95.44 o -8 2 1 2016.52 2446.44 276.66 o -7 2 1 2842.74 3016.21 133.09 o -6 2 1 79.08 189.95 55.23 o -5 2 1 2159.17 2369.37 91.00 o -4 2 1 10838.64 10945.25 312.04 o -3 2 1 3912.24 3984.63 96.80 o -2 2 1 263.12 269.26 23.79 o -1 2 1 16548.73 22039.60 1626.37 o 0 2 1 16894.57 17529.63 500.74 o 1 2 1 1955.43 2671.05 102.95 o 2 2 1 4588.91 4947.27 132.83 o 3 2 1 14000.15 13702.21 335.74 o 4 2 1 6916.97 7230.39 193.53 o 5 2 1 9.93 220.24 129.06 o 6 2 1 3416.35 3539.17 155.55 o 7 2 1 3926.06 4756.79 702.00 o 8 2 1 499.41 780.38 147.31 o -7 3 1 698.46 921.88 119.48 o -6 3 1 1978.86 2821.58 146.91 o -5 3 1 878.42 927.50 72.90 o -4 3 1 5.93 111.89 37.62 o -3 3 1 3267.54 3916.41 122.03 o -2 3 1 6290.02 8701.00 338.09 o -1 3 1 1046.57 1172.15 73.62 o 0 3 1 2042.10 2147.60 66.07 o 1 3 1 5245.21 5812.95 164.26 o 2 3 1 4766.97 7140.58 466.00 o 3 3 1 190.75 601.33 175.14 o 4 3 1 2518.38 2887.53 116.11 o 5 3 1 3619.45 3873.95 117.21 o 6 3 1 888.02 1228.83 62.73 o 7 3 1 25.50 103.31 53.40 o -6 4 1 13.51 144.74 51.63 o -5 4 1 206.41 285.87 69.60 o -4 4 1 170.42 305.39 45.35 o -3 4 1 61.65 114.60 41.64 o -2 4 1 36.30 336.92 242.72 o -1 4 1 126.45 849.20 833.16 o 0 4 1 228.19 323.49 37.14 o 1 4 1 13.68 6.92 29.58 o 2 4 1 0.19 33.55 24.75 o 3 4 1 382.97 333.83 69.78 o 4 4 1 2.93 51.12 44.97 o 5 4 1 14.42 62.98 40.35 o 6 4 1 37.15 108.47 50.86 o -3 5 1 229.14 288.38 69.60 o -2 5 1 447.18 761.88 105.45 o -1 5 1 176.88 321.85 42.91 o 0 5 1 121.71 217.57 43.89 o 1 5 1 394.19 584.67 55.04 o 2 5 1 324.26 499.62 86.58 o 3 5 1 0.11 98.59 90.65 o -9 0 2 860.40 1774.89 148.49 o -8 0 2 4488.48 5268.62 279.97 o -7 0 2 489.33 486.60 48.98 o -6 0 2 306.96 329.60 38.61 o -5 0 2 8521.40 8574.07 288.44 o -4 0 2 12796.33 12939.84 428.41 o -3 0 2 1378.70 1379.12 50.02 o -2 0 2 5068.97 5178.05 177.49 o -1 0 2 18151.25 16630.28 605.62 o 0 0 2 8996.65 6482.83 212.48 o 1 0 2 16.35 25.52 3.77 o 2 0 2 17390.02 16635.90 565.51 o 3 0 2 25387.75 25480.96 929.70 o 4 0 2 850.69 639.07 28.94 o 5 0 2 2562.40 2441.31 106.32 o 6 0 2 6406.72 6459.83 264.34 o 7 0 2 4993.18 6230.90 278.29 o 9 0 2 1496.64 1537.82 132.52 o -9 1 2 676.31 528.01 48.76 o -8 1 2 47.34 636.78 390.13 o -7 1 2 1580.35 1983.91 120.79 o -6 1 2 3158.85 3372.49 142.18 o -5 1 2 1528.63 1517.86 64.09 o -4 1 2 1970.35 2913.03 211.88 o -3 1 2 10156.21 10793.10 1212.67 o -2 1 2 6445.99 6734.79 209.83 o -1 1 2 4513.07 5134.26 128.42 o 0 1 2 17768.71 19952.21 1367.49 o 1 1 2 9844.92 10520.53 256.29 o 2 1 2 6583.59 6786.13 181.09 o 3 1 2 50.59 101.20 43.65 o 4 1 2 8338.24 8635.27 231.16 o 5 1 2 3378.29 3885.67 104.21 o 6 1 2 835.12 1178.36 186.40 o 7 1 2 833.87 1019.98 47.57 o 8 1 2 1844.23 2144.02 118.60 o 9 1 2 408.29 826.02 55.67 o -8 2 2 54.60 266.07 65.75 o -7 2 2 0.15 28.40 29.72 o -6 2 2 63.38 465.89 150.54 o -5 2 2 787.41 1325.22 466.34 o -4 2 2 72.25 213.29 57.21 o -3 2 2 70.90 111.43 12.16 o -2 2 2 242.74 344.73 32.82 o -1 2 2 4565.76 5997.81 331.46 o 0 2 2 197.06 200.96 17.76 o 1 2 2 0.36 54.23 26.32 o 2 2 2 32.57 41.85 14.56 o 3 2 2 239.40 820.67 3157.61 o 4 2 2 766.60 841.52 356.62 o 5 2 2 22.36 20.95 18.94 o 6 2 2 14.72 98.10 29.20 o 8 2 2 30.10 39.91 51.35 o -7 3 2 400.14 867.43 242.82 o -6 3 2 1107.39 1629.83 220.95 o -5 3 2 162.34 226.23 34.62 o -4 3 2 112.84 134.77 24.17 o -3 3 2 2562.12 3310.19 203.97 o -2 3 2 2654.42 3523.85 306.45 o -1 3 2 30.98 37.95 15.04 o 0 3 2 893.99 930.72 36.23 o 1 3 2 4133.43 5241.29 513.64 o 2 3 2 1370.93 2569.92 1083.04 o 3 3 2 375.19 508.43 32.78 o 4 3 2 386.30 484.13 62.88 o 5 3 2 1959.38 2626.04 119.53 o 6 3 2 9.52 227.83 174.91 o 7 3 2 315.10 311.32 51.88 o -6 4 2 293.02 640.77 70.21 o -5 4 2 1512.23 1585.88 92.48 o -4 4 2 2763.76 3021.17 107.13 o -3 4 2 407.52 520.70 65.28 o -2 4 2 1199.42 1482.95 83.83 o -1 4 2 5056.74 5172.03 221.81 o 0 4 2 2906.72 2824.03 87.14 o 1 4 2 11.94 32.95 21.03 o 2 4 2 2879.96 3231.91 207.68 o 3 4 2 3653.68 4363.24 320.57 o 4 4 2 759.98 803.81 61.26 o 5 4 2 252.24 360.25 55.67 o 6 4 2 2106.87 2114.90 162.06 o -3 5 2 1061.23 934.46 167.17 o -2 5 2 1385.46 1405.56 186.65 o -1 5 2 7.46 36.44 33.97 o 0 5 2 539.65 568.82 45.07 o 1 5 2 1908.50 1723.05 101.79 o 2 5 2 612.13 615.31 54.44 o 3 5 2 68.53 92.06 67.99 o -9 1 3 238.34 214.09 42.69 o -8 1 3 210.88 343.88 49.73 o -7 1 3 2115.20 2608.76 298.52 o -6 1 3 486.93 721.50 137.45 o -5 1 3 49.76 97.63 26.37 o -4 1 3 3122.22 4044.99 601.44 o -3 1 3 8066.35 8897.57 795.15 o -2 1 3 3946.14 4132.85 119.05 o -1 1 3 11837.36 12222.34 305.09 o 0 1 3 8709.85 9228.33 433.75 o 1 1 3 13030.31 13397.01 310.00 o 2 1 3 1274.21 1384.82 55.42 o 3 1 3 3997.18 4094.91 106.06 o 4 1 3 10930.45 12917.15 650.21 o 5 1 3 1963.65 2406.59 115.01 o 6 1 3 0.09 155.07 66.50 o 7 1 3 1748.87 1793.67 63.00 o 8 1 3 1206.22 1516.56 163.37 o 9 1 3 302.48 466.17 66.69 o -8 2 3 1819.32 1691.78 150.93 o -7 2 3 291.01 419.52 70.83 o -6 2 3 1578.38 1761.95 185.79 o -5 2 3 7387.14 7777.10 219.99 o -4 2 3 5359.16 5196.86 160.30 o -3 2 3 7.86 0.87 10.17 o -2 2 3 9450.48 10184.43 255.44 o -1 2 3 14172.42 16253.78 854.45 o 0 2 3 3163.61 3493.14 146.14 o 1 2 3 1922.77 2024.55 57.48 o 2 2 3 15621.31 16747.48 408.13 o 3 2 3 7872.12 7986.06 207.62 o 4 2 3 0.85 182.20 159.20 o 5 2 3 3227.82 3163.59 113.23 o 6 2 3 6147.28 6683.05 430.68 o 7 2 3 1283.15 1545.83 317.81 o 8 2 3 323.33 338.69 65.96 o -7 3 3 1274.56 1435.83 69.18 o -6 3 3 2200.11 2251.48 117.41 o -5 3 3 36.06 52.52 25.80 o -4 3 3 1981.47 1958.00 68.49 o -3 3 3 4233.28 5027.81 197.89 o -2 3 3 2269.77 2730.32 215.60 o -1 3 3 14.90 94.50 81.21 o 0 3 3 5576.34 5821.22 165.35 o 1 3 3 4940.31 5792.25 553.47 o 2 3 3 995.41 1453.13 317.35 o 3 3 3 1959.21 2244.03 85.75 o 4 3 3 2247.87 2252.87 90.85 o 5 3 3 2669.46 2759.68 122.92 o 6 3 3 2.89 -13.14 49.99 o 7 3 3 1040.79 920.39 87.73 o -6 4 3 31.78 170.28 124.11 o -5 4 3 139.69 409.88 67.25 o -4 4 3 2.38 45.17 39.91 o -3 4 3 4.41 64.06 36.27 o -2 4 3 320.98 524.97 150.03 o -1 4 3 280.36 456.04 34.40 o 0 4 3 49.43 76.37 28.05 o 1 4 3 18.66 38.83 26.63 o 2 4 3 207.06 1187.42 941.85 o 3 4 3 324.61 418.06 88.69 o 4 4 3 161.89 152.98 35.48 o 5 4 3 12.43 40.99 40.75 o 6 4 3 143.61 144.85 52.35 o -3 5 3 426.23 211.86 133.43 o -2 5 3 144.50 145.72 52.35 o -1 5 3 0.25 19.50 34.28 o 0 5 3 555.69 656.69 83.63 o 1 5 3 440.36 673.49 99.66 o 2 5 3 11.42 217.39 146.06 o 3 5 3 73.29 47.58 82.71 o -9 0 4 2012.46 2011.22 117.32 o -8 0 4 1585.11 1423.13 85.20 o -7 0 4 75.80 109.01 34.91 o -6 0 4 7695.88 7610.64 358.77 o -5 0 4 10893.91 10998.45 368.71 o -4 0 4 2343.51 2298.78 81.31 o -3 0 4 2338.99 1991.00 70.05 o -2 0 4 37471.44 35833.51 1299.55 o -1 0 4 52591.76 44848.54 1625.14 o 0 0 4 429.80 385.54 23.11 o 1 0 4 10071.26 9541.48 337.97 o 2 0 4 26817.22 25674.87 844.41 o 3 0 4 16479.79 16505.16 540.19 o 4 0 4 1127.54 996.78 48.05 o 5 0 4 8567.39 8130.86 378.91 o 6 0 4 6829.18 6972.77 327.16 o 7 0 4 486.91 737.79 67.91 o 8 0 4 1507.82 1488.42 90.72 o 9 0 4 2068.41 2506.86 139.90 o -9 1 4 22.10 39.61 88.03 o -8 1 4 1209.53 1250.95 97.88 o -7 1 4 1349.48 1554.66 63.31 o -6 1 4 2265.08 2308.93 93.24 o -5 1 4 647.51 754.11 30.44 o -4 1 4 5892.70 6573.24 270.38 o -3 1 4 5448.10 5427.79 280.10 o -2 1 4 2444.02 2477.56 60.04 o -1 1 4 12429.26 12338.39 327.14 o 0 1 4 11375.21 11249.91 408.40 o 1 1 4 8028.97 8156.19 189.90 o 2 1 4 27.19 27.06 6.67 o 3 1 4 10719.08 11439.16 434.92 o 4 1 4 7628.56 9100.86 632.07 o 5 1 4 1307.11 1361.51 43.53 o 6 1 4 623.31 673.57 45.68 o 7 1 4 2577.69 2677.93 110.51 o 8 1 4 1940.59 2173.77 279.09 o 9 1 4 2.29 20.22 46.68 o -8 2 4 71.32 90.90 40.91 o -7 2 4 42.44 64.60 25.63 o -6 2 4 18.77 96.77 29.27 o -5 2 4 102.11 517.70 376.53 o -4 2 4 4.78 15.55 15.62 o -3 2 4 186.96 185.54 26.89 o -2 2 4 147.21 233.76 51.88 o -1 2 4 0.49 6.35 9.93 o 0 2 4 36.23 19.55 8.57 o 1 2 4 136.59 160.14 14.06 o 2 2 4 57.98 28.85 16.79 o 3 2 4 129.08 537.52 1330.81 o 4 2 4 362.21 338.15 21.90 o 5 2 4 35.85 73.98 20.14 o 6 2 4 239.83 376.29 68.64 o 7 2 4 15.43 23.08 29.89 o 8 2 4 4.34 25.02 40.22 o -7 3 4 965.91 1021.17 58.42 o -6 3 4 300.47 426.50 52.08 o -5 3 4 9.41 39.83 34.22 o -4 3 4 988.15 936.39 56.66 o -3 3 4 3338.66 3812.93 111.38 o -2 3 4 17.93 22.63 22.94 o -1 3 4 623.51 637.21 32.23 o 0 3 4 3954.66 4142.03 156.20 o 1 3 4 1359.78 1424.05 142.32 o 2 3 4 22.25 343.81 281.99 o 3 3 4 3264.98 4019.74 293.85 o 4 3 4 2312.58 2363.98 94.49 o 5 3 4 257.32 333.61 53.65 o 6 3 4 335.55 275.18 37.99 o 7 3 4 869.17 955.33 89.63 o -6 4 4 773.68 939.65 413.63 o -5 4 4 2014.71 2091.82 136.29 o -4 4 4 546.48 518.74 60.99 o -3 4 4 552.84 626.68 41.03 o -2 4 4 3618.31 3821.35 123.61 o -1 4 4 2190.02 2318.87 93.45 o 0 4 4 148.60 123.83 24.16 o 1 4 4 2181.12 2036.67 73.52 o 2 4 4 4558.06 4699.03 203.49 o 3 4 4 727.44 827.58 55.27 o 4 4 4 113.24 147.00 128.46 o 5 4 4 2088.94 2015.07 102.52 o 6 4 4 1506.06 1697.61 423.62 o -3 5 4 811.69 691.42 150.35 o -2 5 4 177.77 141.32 36.21 o -1 5 4 412.58 377.68 40.34 o 0 5 4 1463.16 1468.69 97.94 o 1 5 4 1000.63 890.27 134.51 o 2 5 4 40.17 30.71 42.01 o 3 5 4 371.18 370.28 89.89 o -9 1 5 51.00 146.76 56.83 o -8 1 5 520.78 556.31 42.23 o -7 1 5 3057.57 3091.77 111.48 o -6 1 5 535.25 547.76 38.53 o -5 1 5 1115.51 1282.48 130.29 o -4 1 5 5092.37 5341.17 316.34 o -3 1 5 3460.40 3346.85 141.18 o -2 1 5 1326.90 1401.57 37.84 o -1 1 5 6441.46 6026.02 141.34 o 0 1 5 8624.99 7920.66 195.07 o 1 1 5 2892.70 2869.31 68.74 o 2 1 5 2678.58 2681.42 64.66 o 3 1 5 3974.06 4253.94 372.24 o 4 1 5 4358.56 4572.82 343.19 o 5 1 5 10.70 28.69 13.61 o 6 1 5 1930.26 1918.49 63.88 o 7 1 5 2371.90 2682.49 149.88 o 8 1 5 495.99 610.13 87.65 o 9 1 5 54.72 39.17 54.47 o -8 2 5 419.14 273.19 59.39 o -7 2 5 547.18 555.36 70.93 o -6 2 5 4098.40 4416.47 230.66 o -5 2 5 3903.95 3954.22 197.64 o -4 2 5 46.30 56.84 14.12 o -3 2 5 5382.22 5424.37 163.81 o -2 2 5 18964.43 19394.90 451.29 o -1 2 5 4629.02 4569.03 118.93 o 0 2 5 976.04 1011.09 46.84 o 1 2 5 13309.82 13254.60 307.79 o 2 2 5 14528.05 14674.08 342.97 o 3 2 5 1528.04 1569.29 45.41 o 4 2 5 2616.12 2526.01 83.45 o 5 2 5 7900.51 7774.81 310.45 o 6 2 5 2710.98 2761.61 213.11 o 7 2 5 33.38 305.40 210.42 o 8 2 5 955.52 848.87 75.89 o -7 3 5 561.46 609.32 58.89 o -6 3 5 57.88 92.91 32.69 o -5 3 5 1235.57 1197.36 50.92 o -4 3 5 2852.99 2806.36 87.43 o -3 3 5 3090.16 3141.79 122.54 o -2 3 5 784.07 800.55 39.16 o -1 3 5 4056.97 4485.78 126.11 o 0 3 5 5584.95 5625.02 188.04 o 1 3 5 1497.72 1612.82 115.40 o 2 3 5 1352.03 1411.14 52.08 o 3 3 5 4962.57 5840.45 439.90 o 4 3 5 2664.96 2740.69 170.04 o 5 3 5 94.79 101.70 33.50 o 6 3 5 1404.14 1284.58 140.73 o 7 3 5 1483.18 1517.31 171.54 o -6 4 5 109.52 133.48 52.45 o -5 4 5 27.81 71.83 41.30 o -4 4 5 0.35 9.92 34.00 o -3 4 5 173.32 189.73 31.04 o -2 4 5 36.69 20.76 31.82 o -1 4 5 15.42 68.91 30.88 o 0 4 5 6.41 4.28 23.81 o 1 4 5 144.74 615.57 424.82 o 2 4 5 293.03 1213.63 1201.97 o 3 4 5 236.90 221.40 36.89 o 4 4 5 12.03 37.40 36.83 o 5 4 5 233.50 274.74 44.22 o 6 4 5 105.40 171.08 73.39 o -3 5 5 122.62 -17.49 144.45 o -2 5 5 5.01 -26.90 37.16 o -1 5 5 326.53 341.03 42.98 o 0 5 5 492.88 494.38 49.73 o 1 5 5 12.47 276.27 231.66 o 2 5 5 37.03 -11.86 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