#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015047.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_2015047_Fobs loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Solvent-dependent polymorphism in isomeric N-(nitrobenzylidene)iodoanilines ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o445 _journal_page_last o449 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.423 _cell_angle_gamma 90.000 _cell_length_a 22.4142 _cell_length_b 3.8614 _cell_length_c 14.6957 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7734 _[local]_cod_data_source_file sk1846Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s508m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.90 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 27456.45 27155.11 1140.97 o 6 0 0 42077.86 43513.41 711.69 o 8 0 0 17620.31 17689.92 312.05 o 10 0 0 5718.97 6420.39 125.33 o 12 0 0 10128.61 10222.39 197.40 o 14 0 0 4256.03 3727.14 89.22 o 16 0 0 513.00 538.20 27.58 o 18 0 0 3539.02 3786.06 154.21 o 20 0 0 4283.18 4085.11 125.01 o 22 0 0 14.81 80.37 27.36 o 24 0 0 1690.97 1464.69 139.12 o 26 0 0 1212.07 1348.54 167.91 o 1 1 0 16486.29 14322.73 240.36 o 3 1 0 8539.70 7789.47 110.39 o 5 1 0 27351.33 26608.37 339.83 o 7 1 0 9172.11 8590.84 112.38 o 9 1 0 321.85 464.18 13.26 o 11 1 0 1324.63 1286.73 26.94 o 13 1 0 6140.29 6096.97 101.67 o 15 1 0 1291.89 1158.55 27.00 o 17 1 0 1289.49 1260.42 34.35 o 19 1 0 5484.88 5505.79 96.18 o 21 1 0 444.81 586.05 32.19 o 23 1 0 683.91 608.17 43.86 o 25 1 0 883.44 946.20 103.61 o 27 1 0 392.16 393.20 75.07 o 0 2 0 13310.47 11938.23 389.64 o 2 2 0 2916.24 2500.17 53.48 o 4 2 0 2643.37 2449.40 53.99 o 6 2 0 5157.94 4602.12 73.47 o 8 2 0 3000.37 3063.36 61.46 o 10 2 0 275.14 315.03 12.10 o 12 2 0 4379.09 4289.64 72.02 o 14 2 0 1682.83 1730.35 39.63 o 16 2 0 567.78 594.81 22.16 o 18 2 0 2497.51 2413.78 56.18 o 20 2 0 38.16 46.29 16.29 o 22 2 0 1.62 -9.02 45.34 o 24 2 0 691.97 807.72 115.39 o 1 3 0 2667.07 2706.34 101.33 o 3 3 0 9.61 19.77 13.24 o 5 3 0 1773.17 1777.81 56.12 o 7 3 0 2444.42 2647.18 69.41 o 9 3 0 40.10 39.78 15.06 o 11 3 0 1095.31 1026.76 30.19 o 13 3 0 1172.57 1129.51 36.41 o 15 3 0 70.17 60.03 21.11 o 17 3 0 186.64 145.33 22.53 o 19 3 0 1448.76 1297.32 115.15 o 21 3 0 39.39 -76.01 83.87 o 0 4 0 1093.97 1125.56 110.19 o 2 4 0 51.47 109.29 40.73 o 4 4 0 330.38 359.33 32.09 o 6 4 0 239.76 213.45 26.86 o 8 4 0 15.16 26.68 26.18 o 10 4 0 68.19 87.59 31.72 o 12 4 0 106.90 119.71 33.58 o 14 4 0 68.88 42.31 40.18 o 16 4 0 17.15 -23.02 37.82 o -27 1 1 93.70 57.19 60.32 o -25 1 1 4.18 15.04 35.55 o -23 1 1 104.20 85.52 27.74 o -21 1 1 904.14 991.42 39.55 o -19 1 1 82.05 58.16 16.22 o -17 1 1 57.49 109.11 12.51 o -15 1 1 347.25 307.46 14.43 o -13 1 1 588.73 734.15 18.87 o -11 1 1 6.54 13.13 5.45 o -9 1 1 4238.20 3954.48 54.32 o -7 1 1 1727.10 1593.21 24.47 o -5 1 1 520.20 479.52 10.76 o -3 1 1 7045.65 7067.85 92.46 o -1 1 1 23636.21 22857.99 350.70 o 1 1 1 13066.47 13385.01 255.92 o 3 1 1 3033.94 2815.10 53.10 o 5 1 1 2882.94 2984.78 60.15 o 7 1 1 5.34 34.90 5.66 o 9 1 1 1573.23 1631.37 36.88 o 11 1 1 4.48 11.54 6.56 o 13 1 1 284.07 205.41 11.82 o 15 1 1 16.07 29.46 10.17 o 17 1 1 205.92 225.26 15.38 o 19 1 1 802.21 748.74 27.62 o 21 1 1 101.61 59.03 21.37 o 23 1 1 182.90 141.76 32.34 o 25 1 1 206.68 331.64 76.02 o -24 2 1 19.82 28.14 45.15 o -22 2 1 241.14 347.09 39.60 o -20 2 1 274.77 242.81 23.29 o -18 2 1 204.24 233.75 19.37 o -16 2 1 321.95 294.99 17.40 o -14 2 1 1130.74 1282.99 32.01 o -12 2 1 222.08 240.79 13.05 o -10 2 1 2.41 27.35 7.11 o -8 2 1 2674.55 2433.88 45.23 o -6 2 1 4286.40 4317.18 79.00 o -4 2 1 1015.09 958.69 28.41 o -2 2 1 2813.56 2582.43 64.41 o 0 2 1 6785.48 6600.18 107.36 o 2 2 1 450.49 529.08 18.02 o 4 2 1 6997.24 7132.02 118.47 o 6 2 1 2775.82 2550.95 44.11 o 8 2 1 671.00 698.74 19.30 o 10 2 1 1430.27 1471.15 32.88 o 12 2 1 2071.86 2150.58 46.97 o 14 2 1 111.08 91.12 12.64 o 16 2 1 331.31 301.05 18.71 o 18 2 1 706.18 783.11 32.97 o 20 2 1 115.83 189.43 21.73 o 22 2 1 31.35 36.27 34.38 o 24 2 1 328.34 327.71 94.38 o -21 3 1 461.31 579.45 107.50 o -19 3 1 1364.33 1198.02 96.58 o -17 3 1 66.83 76.79 19.89 o -15 3 1 1424.93 1421.41 44.88 o -13 3 1 1804.98 1771.66 48.44 o -11 3 1 12.01 15.78 17.18 o -9 3 1 3305.78 3363.57 90.88 o -7 3 1 1693.84 1655.39 51.30 o -5 3 1 49.66 66.92 20.43 o -3 3 1 2005.49 2064.47 63.38 o -1 3 1 2675.49 2508.65 69.13 o 1 3 1 847.12 896.55 28.55 o 3 3 1 567.40 515.03 32.01 o 5 3 1 3558.99 3766.52 92.69 o 7 3 1 900.36 915.23 49.99 o 9 3 1 214.67 218.96 20.94 o 11 3 1 1429.62 1338.70 31.97 o 13 3 1 702.90 720.84 26.74 o 15 3 1 76.14 99.27 16.43 o 17 3 1 276.28 287.15 31.87 o 19 3 1 165.36 112.77 43.53 o 21 3 1 118.63 41.94 96.99 o -16 4 1 162.00 93.27 41.93 o -14 4 1 1033.45 1197.80 92.51 o -12 4 1 52.61 126.01 34.27 o -10 4 1 364.69 253.91 45.02 o -8 4 1 1292.95 1398.69 69.06 o -6 4 1 480.08 364.02 34.77 o -4 4 1 106.22 120.81 44.43 o -2 4 1 1926.80 2264.33 115.14 o 0 4 1 1407.83 1499.55 94.59 o 2 4 1 119.90 146.11 42.15 o 4 4 1 1265.43 1214.65 60.06 o 6 4 1 1883.04 2134.44 90.24 o 8 4 1 2.49 -3.00 26.31 o 10 4 1 1726.39 1722.36 116.81 o 12 4 1 740.12 721.15 71.38 o 14 4 1 4.88 -37.71 37.71 o 16 4 1 279.70 310.52 57.11 o -28 0 2 467.38 469.33 97.01 o -26 0 2 30.96 23.59 86.49 o -24 0 2 75.91 143.05 66.84 o -22 0 2 4718.29 4895.48 253.67 o -20 0 2 595.29 538.51 30.58 o -18 0 2 488.32 436.02 26.43 o -16 0 2 4855.05 4330.40 126.17 o -14 0 2 3985.20 4093.87 82.52 o -12 0 2 267.38 504.95 25.06 o -10 0 2 8890.00 7945.20 129.87 o -8 0 2 8837.70 8559.40 154.59 o -6 0 2 483.33 801.81 18.19 o -4 0 2 43549.34 41944.45 789.71 o 4 0 2 48831.89 52329.18 997.66 o 6 0 2 122.82 463.17 31.03 o 8 0 2 3312.33 3470.60 79.58 o 10 0 2 2054.36 1502.35 47.52 o 12 0 2 6604.49 6865.16 180.71 o 14 0 2 1055.13 1055.77 49.81 o 16 0 2 6155.12 6046.77 145.89 o 18 0 2 2461.57 2337.95 76.84 o 20 0 2 2694.88 2299.07 98.24 o 22 0 2 1786.75 2011.89 136.53 o 24 0 2 378.07 487.66 91.76 o 26 0 2 77.81 104.85 86.50 o -27 1 2 813.25 797.94 93.53 o -25 1 2 15.86 15.73 31.96 o -23 1 2 1296.83 1473.27 62.58 o -21 1 2 2164.25 2163.63 50.81 o -19 1 2 1625.58 1685.88 38.47 o -17 1 2 2716.88 2663.06 53.96 o -15 1 2 9494.10 9322.87 132.32 o -13 1 2 1553.35 1639.03 29.00 o -11 1 2 2876.48 2600.90 41.08 o -9 1 2 18268.02 17727.05 213.70 o -7 1 2 5980.96 5807.78 75.74 o -5 1 2 5752.25 4887.97 65.74 o -3 1 2 54244.41 56082.24 750.12 o -1 1 2 36137.14 37926.18 567.39 o 1 1 2 31664.24 32781.38 582.30 o 3 1 2 35780.14 36173.93 557.83 o 5 1 2 7671.00 7707.28 126.39 o 7 1 2 59.24 257.65 13.17 o 9 1 2 14670.59 15410.45 260.19 o 11 1 2 4288.65 4423.15 89.85 o 13 1 2 142.01 306.06 15.42 o 15 1 2 3101.07 2946.12 60.97 o 17 1 2 2228.36 2336.28 49.66 o 19 1 2 12.43 47.81 16.30 o 21 1 2 880.62 876.50 41.47 o 23 1 2 1778.17 1675.49 81.78 o 25 1 2 0.46 31.78 98.29 o -24 2 2 10.67 39.28 64.21 o -22 2 2 2336.86 2292.53 127.38 o -20 2 2 3142.60 3193.50 86.41 o -18 2 2 1492.24 1420.03 39.58 o -16 2 2 2942.32 2854.72 82.01 o -14 2 2 1939.07 1779.75 38.98 o -12 2 2 84.70 138.40 11.36 o -10 2 2 3813.31 3784.44 65.19 o -8 2 2 4463.32 4504.54 69.56 o -6 2 2 322.90 389.77 15.81 o -4 2 2 8606.33 7764.79 144.94 o -2 2 2 6485.64 5789.48 87.23 o 0 2 2 8403.97 8500.65 191.28 o 2 2 2 8324.34 8175.81 124.81 o 4 2 2 19508.77 19828.50 290.04 o 6 2 2 493.18 484.20 15.04 o 8 2 2 1720.31 1902.08 37.99 o 10 2 2 5649.40 5791.70 92.99 o 12 2 2 1005.61 1135.98 31.45 o 14 2 2 736.07 796.51 25.77 o 16 2 2 2353.58 2412.08 54.86 o 18 2 2 713.64 689.76 31.84 o 20 2 2 163.82 154.63 35.13 o 22 2 2 1026.77 878.67 67.06 o 24 2 2 219.74 249.04 133.69 o -21 3 2 128.66 96.99 78.64 o -19 3 2 125.60 164.26 31.43 o -17 3 2 62.43 59.10 24.49 o -15 3 2 1508.10 1503.50 53.75 o -13 3 2 18.82 8.87 17.32 o -11 3 2 367.78 305.29 23.75 o -9 3 2 633.92 650.47 37.86 o -7 3 2 348.38 342.71 22.71 o -5 3 2 9.92 11.00 10.91 o -3 3 2 3752.37 3828.08 86.60 o -1 3 2 1098.65 1042.17 29.41 o 1 3 2 1666.26 1686.89 47.37 o 3 3 2 912.89 862.72 69.76 o 5 3 2 1254.80 1299.20 44.33 o 7 3 2 317.45 302.82 13.84 o 9 3 2 1700.64 1653.13 37.84 o 11 3 2 164.94 197.17 23.58 o 13 3 2 56.45 35.19 13.93 o 15 3 2 678.76 647.24 43.74 o 17 3 2 274.58 248.56 47.68 o 19 3 2 77.73 70.20 50.94 o -16 4 2 4.42 40.49 37.25 o -14 4 2 157.93 202.93 37.15 o -12 4 2 154.40 173.93 45.19 o -10 4 2 145.10 118.58 33.52 o -8 4 2 475.24 536.45 41.24 o -6 4 2 0.09 27.92 21.07 o -4 4 2 404.81 438.09 25.76 o -2 4 2 65.92 76.97 78.63 o 0 4 2 1.98 17.60 36.85 o 2 4 2 221.89 161.50 49.10 o 4 4 2 171.73 215.40 62.51 o 6 4 2 86.00 86.50 31.45 o 8 4 2 75.25 64.39 30.54 o 10 4 2 28.47 48.66 36.10 o 12 4 2 25.82 10.84 64.22 o 14 4 2 88.09 73.39 73.39 o -27 1 3 0.10 54.96 62.28 o -25 1 3 0.71 27.58 46.63 o -23 1 3 65.05 89.14 25.51 o -21 1 3 42.82 54.92 15.22 o -19 1 3 678.65 605.80 29.24 o -17 1 3 705.64 689.14 24.85 o -15 1 3 628.62 748.66 28.98 o -13 1 3 44.22 133.73 10.92 o -11 1 3 267.74 188.03 9.55 o -9 1 3 1935.37 2130.13 34.10 o -7 1 3 104.49 91.25 5.95 o -5 1 3 1698.76 1700.35 34.29 o -3 1 3 442.56 467.90 14.95 o -1 1 3 1356.13 1217.95 34.48 o 1 1 3 2041.87 2232.35 47.25 o 3 1 3 3526.41 3867.77 75.16 o 5 1 3 153.05 210.65 12.57 o 7 1 3 68.41 39.66 12.49 o 9 1 3 214.83 226.64 13.68 o 11 1 3 1314.66 1391.95 33.62 o 13 1 3 169.66 199.90 15.48 o 15 1 3 332.59 327.43 19.76 o 17 1 3 69.72 50.93 14.07 o 19 1 3 179.49 178.74 32.08 o 21 1 3 6.47 41.60 24.97 o 23 1 3 26.60 94.15 43.83 o 25 1 3 5.03 63.91 70.22 o -26 2 3 124.50 278.75 55.42 o -24 2 3 339.02 377.21 68.52 o -22 2 3 707.80 701.40 62.10 o -20 2 3 27.81 82.24 24.54 o -18 2 3 2303.28 2560.86 62.94 o -16 2 3 696.56 664.63 24.61 o -14 2 3 78.01 88.40 11.17 o -12 2 3 3406.41 3371.03 58.09 o -10 2 3 4610.34 4596.87 73.73 o -8 2 3 497.10 451.43 17.91 o -6 2 3 3812.95 3717.19 60.41 o -4 2 3 4212.00 4066.08 66.59 o -2 2 3 411.64 379.20 23.45 o 0 2 3 4792.47 4646.41 118.58 o 2 2 3 4472.80 4543.64 90.58 o 4 2 3 313.85 341.62 13.83 o 6 2 3 86.31 93.28 10.13 o 8 2 3 2612.07 2645.75 53.57 o 10 2 3 937.59 814.82 25.70 o 12 2 3 14.07 13.84 10.79 o 14 2 3 540.66 494.46 22.79 o 16 2 3 514.87 536.88 30.31 o 18 2 3 109.56 90.30 21.81 o 20 2 3 245.28 238.18 34.95 o 22 2 3 493.86 441.06 54.23 o -23 3 3 637.46 658.20 99.65 o -21 3 3 6.88 -2.67 74.70 o -19 3 3 752.50 673.82 49.07 o -17 3 3 871.67 943.32 47.90 o -15 3 3 233.53 212.74 17.59 o -13 3 3 643.75 550.30 24.26 o -11 3 3 1159.25 1182.21 39.15 o -9 3 3 1319.86 1327.14 41.97 o -7 3 3 27.89 21.66 12.06 o -5 3 3 4352.13 4363.17 85.99 o -3 3 3 3164.83 3285.48 76.84 o -1 3 3 173.01 180.81 11.54 o 1 3 3 6475.59 6536.15 249.01 o 3 3 3 5224.98 5336.48 84.32 o 5 3 3 6.49 26.99 7.82 o 7 3 3 2549.51 2479.96 51.22 o 9 3 3 3189.86 3344.04 77.25 o 11 3 3 8.28 7.67 10.43 o 13 3 3 465.68 488.38 25.19 o 15 3 3 676.90 610.12 37.50 o 17 3 3 237.74 164.03 39.17 o 19 3 3 85.34 11.91 50.74 o -16 4 3 650.72 725.26 60.85 o -14 4 3 1.51 2.42 33.22 o -12 4 3 559.52 576.29 49.29 o -10 4 3 1016.79 1229.28 61.34 o -8 4 3 23.55 -17.12 22.90 o -6 4 3 406.46 413.66 33.38 o -4 4 3 1707.28 1883.54 64.15 o -2 4 3 91.26 58.50 17.10 o 0 4 3 385.77 336.75 53.38 o 2 4 3 686.56 821.25 40.87 o 4 4 3 836.72 863.82 55.99 o 6 4 3 459.93 436.20 35.77 o 8 4 3 367.95 320.34 39.05 o 10 4 3 168.64 152.04 86.50 o 12 4 3 41.34 37.78 38.44 o 14 4 3 346.23 342.24 66.66 o -28 0 4 303.02 52.43 107.49 o -26 0 4 584.19 715.89 115.38 o -24 0 4 2810.37 3057.06 106.24 o -22 0 4 641.19 556.80 24.56 o -20 0 4 11.95 40.18 9.27 o -18 0 4 20720.37 21152.42 345.62 o -16 0 4 4108.42 4079.09 71.58 o -14 0 4 5697.46 5751.20 94.60 o -12 0 4 10855.34 9559.67 161.33 o -10 0 4 12429.56 12989.91 340.35 o -8 0 4 5987.39 7078.46 133.96 o -6 0 4 34790.35 35284.09 597.67 o -4 0 4 23520.45 25981.76 449.12 o -2 0 4 10665.91 9676.91 397.10 o 0 0 4 38031.71 34796.10 838.37 o 2 0 4 22691.80 21153.25 897.86 o 4 0 4 37.12 315.74 19.26 o 6 0 4 14296.68 13766.89 512.04 o 8 0 4 13150.06 13437.40 313.34 o 10 0 4 487.09 679.72 29.08 o 12 0 4 4544.47 4787.39 140.77 o 14 0 4 3539.97 3471.78 199.15 o 16 0 4 335.44 421.51 30.81 o 18 0 4 1209.41 1266.48 63.63 o 20 0 4 1090.22 1193.06 97.25 o 22 0 4 587.88 597.43 81.29 o 24 0 4 375.18 380.16 107.49 o -27 1 4 206.37 327.66 70.48 o -25 1 4 993.43 1020.87 71.94 o -23 1 4 2487.80 2479.59 73.75 o -21 1 4 654.53 663.37 24.30 o -19 1 4 6272.57 6215.99 101.65 o -17 1 4 1387.37 1339.37 29.44 o -15 1 4 65.66 184.76 12.47 o -13 1 4 7109.96 6691.77 95.68 o -11 1 4 6803.25 6460.23 101.20 o -9 1 4 341.79 589.33 13.14 o -7 1 4 5964.29 5406.90 79.21 o -5 1 4 15604.27 15000.46 219.15 o -3 1 4 392.58 518.90 16.21 o -1 1 4 8121.82 7498.46 149.76 o 1 1 4 34784.05 34975.59 498.84 o 3 1 4 4112.08 4572.73 104.82 o 5 1 4 8432.85 8898.67 143.55 o 7 1 4 8672.78 8483.12 143.70 o 9 1 4 3865.30 3844.94 72.77 o 11 1 4 182.38 250.99 15.66 o 13 1 4 5967.04 6076.61 108.13 o 15 1 4 2029.97 2083.33 56.02 o 17 1 4 278.88 292.34 20.54 o 19 1 4 2977.33 2949.56 82.44 o 21 1 4 560.20 544.39 45.89 o 23 1 4 63.33 65.31 63.99 o -26 2 4 392.54 510.77 66.14 o -24 2 4 757.12 634.61 56.66 o -22 2 4 55.28 79.64 34.53 o -20 2 4 816.08 748.86 37.66 o -18 2 4 1947.02 1901.29 50.28 o -16 2 4 748.92 684.09 25.82 o -14 2 4 1420.28 1203.20 31.58 o -12 2 4 2484.04 2499.25 44.85 o -10 2 4 1470.36 1519.44 30.06 o -8 2 4 228.49 245.81 10.34 o -6 2 4 9659.21 9232.48 134.80 o -4 2 4 6318.49 6581.79 149.74 o -2 2 4 2514.52 2586.25 49.61 o 0 2 4 28469.27 30725.27 498.92 o 2 2 4 522.73 380.35 21.25 o 4 2 4 663.61 708.54 29.40 o 6 2 4 6866.65 6967.00 123.81 o 8 2 4 3490.63 3792.68 81.43 o 10 2 4 1311.06 1387.32 36.57 o 12 2 4 583.36 663.95 25.20 o 14 2 4 1023.84 1094.41 34.55 o 16 2 4 58.94 64.41 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