#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012818.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_2012818_Fobs loop_ _publ_author_name 'Wardell, James L.' 'Wardell, Solange M. S. V.' 'Skakle, Janet M. S.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; N-(2-Iodobenzylidene)-3-nitroaniline: sheets formed by a combination of C---H···O hydrogen bonds and two aromatic \p--\p-stacking interactions ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o428 _journal_page_last o430 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.257 _cell_angle_beta 71.561 _cell_angle_gamma 62.754 _cell_length_a 7.7405 _cell_length_b 8.3297 _cell_length_c 11.3317 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file gg1119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.20 _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' 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 0 143.39 141.43 16.76 o 2 0 0 16614.75 16279.35 640.50 o 3 0 0 7069.83 7088.55 223.24 o 4 0 0 5.33 6.06 1.74 o 5 0 0 922.95 942.53 18.12 o 6 0 0 43.97 41.66 2.71 o 7 0 0 1083.27 1117.71 38.49 o 8 0 0 152.60 102.95 16.59 o -8 1 0 753.75 676.53 38.07 o -7 1 0 457.03 449.75 28.61 o -6 1 0 37.63 36.27 5.10 o -5 1 0 3012.90 3117.72 85.08 o -4 1 0 2062.96 2094.72 48.64 o -3 1 0 127.77 138.59 2.73 o -2 1 0 5064.28 4974.80 100.90 o -1 1 0 6243.46 6094.93 117.11 o 1 1 0 4328.78 3944.02 514.16 o 2 1 0 13618.35 13467.61 471.97 o 3 1 0 75.30 82.04 2.92 o 4 1 0 4020.97 4273.15 123.61 o 5 1 0 3462.29 3559.09 100.89 o 6 1 0 4.11 8.21 3.54 o 7 1 0 439.68 468.26 15.96 o 8 1 0 336.20 349.65 21.40 o -7 2 0 387.32 347.47 17.72 o -6 2 0 1366.76 1401.82 55.84 o -5 2 0 445.86 451.23 11.19 o -4 2 0 1773.32 1813.30 33.73 o -3 2 0 3656.70 3705.39 65.91 o -2 2 0 1280.18 1274.34 22.54 o -1 2 0 2320.84 2328.16 41.24 o 0 2 0 11584.33 11306.06 340.66 o 1 2 0 7.21 8.59 2.86 o 2 2 0 22.73 25.71 1.55 o 3 2 0 2800.18 2803.91 98.15 o 4 2 0 3209.28 3266.77 92.41 o 5 2 0 1.78 14.46 3.29 o 6 2 0 746.16 792.20 21.43 o 7 2 0 3432.17 3534.42 98.29 o 8 2 0 0.36 0.00 4.26 o 9 2 0 761.63 653.37 84.27 o -7 3 0 375.56 286.93 29.35 o -6 3 0 133.73 124.27 6.85 o -5 3 0 1267.37 1327.71 38.04 o -4 3 0 948.38 1002.27 23.83 o -3 3 0 67.67 64.39 1.82 o -2 3 0 1211.90 1168.38 23.43 o -1 3 0 2548.48 2534.13 70.56 o 0 3 0 563.12 540.29 17.12 o 1 3 0 685.24 651.67 13.38 o 2 3 0 6929.48 6960.98 204.63 o 3 3 0 2840.79 2956.13 84.40 o 4 3 0 1744.16 1849.37 54.52 o 5 3 0 4691.48 4763.38 192.10 o 6 3 0 969.24 1016.25 39.80 o 7 3 0 638.15 649.15 24.47 o 8 3 0 1302.08 1376.62 132.55 o 9 3 0 392.63 354.93 23.13 o -6 4 0 1094.83 981.50 70.38 o -5 4 0 122.62 120.71 11.16 o -4 4 0 1037.41 1073.52 23.91 o -3 4 0 757.97 763.73 19.07 o -2 4 0 690.70 665.07 15.09 o -1 4 0 105.20 94.05 3.00 o 0 4 0 956.79 801.14 70.43 o 1 4 0 4982.47 4750.78 191.27 o 2 4 0 1296.95 1425.18 53.88 o 3 4 0 7803.85 8089.43 213.17 o 4 4 0 5678.55 5809.23 175.54 o 5 4 0 5.58 13.08 3.12 o 6 4 0 2869.60 2979.21 81.24 o 7 4 0 2151.64 2136.04 84.69 o 8 4 0 32.43 41.28 9.05 o 9 4 0 378.33 350.49 40.54 o -5 5 0 462.99 422.27 23.88 o -4 5 0 927.56 955.53 40.96 o -3 5 0 102.23 90.23 3.05 o -2 5 0 1308.82 1305.78 32.73 o -1 5 0 2609.51 2588.50 111.84 o 0 5 0 364.18 359.72 7.91 o 1 5 0 1895.78 1845.69 79.19 o 2 5 0 3037.08 2935.72 113.68 o 3 5 0 950.13 1007.51 27.17 o 4 5 0 548.65 525.66 15.33 o 5 5 0 2986.13 3073.43 84.88 o 6 5 0 1349.54 1377.12 43.80 o 7 5 0 235.45 211.81 8.48 o 8 5 0 1831.86 1983.14 208.48 o 9 5 0 352.81 286.99 30.07 o -4 6 0 79.39 73.62 7.08 o -3 6 0 1004.33 1038.03 36.61 o -2 6 0 836.75 338.67 299.94 o -1 6 0 90.94 88.07 3.54 o 0 6 0 2200.63 2280.35 66.08 o 1 6 0 1548.29 742.64 575.38 o 2 6 0 2.69 2.75 1.51 o 3 6 0 3029.24 3281.39 112.01 o 4 6 0 1073.55 1081.14 31.45 o 5 6 0 68.39 68.42 3.11 o 6 6 0 884.67 900.91 30.20 o 7 6 0 1189.68 1160.28 55.78 o 8 6 0 145.83 119.14 8.55 o 9 6 0 103.82 93.14 7.23 o -3 7 0 163.12 145.89 12.49 o -2 7 0 366.39 336.01 26.41 o -1 7 0 1267.63 1364.16 48.46 o 0 7 0 255.27 266.78 8.19 o 1 7 0 535.69 553.17 17.15 o 2 7 0 1613.19 1485.08 161.74 o 3 7 0 405.24 410.68 14.80 o 4 7 0 57.40 50.56 3.77 o 5 7 0 1469.59 1576.44 45.09 o 6 7 0 918.49 909.47 29.55 o 7 7 0 0.61 2.30 2.70 o 8 7 0 1062.45 1091.71 107.87 o 9 7 0 569.23 482.17 49.47 o 1 8 0 1004.30 1059.50 55.74 o 2 8 0 176.10 113.92 47.16 o 3 8 0 967.08 924.03 42.48 o 4 8 0 1880.58 1937.57 74.31 o 5 8 0 58.91 63.62 4.16 o 6 8 0 599.62 599.87 32.66 o 7 8 0 1039.94 1067.89 104.90 o 8 8 0 91.72 97.75 9.32 o 2 9 0 810.29 861.04 60.94 o 3 9 0 720.89 687.04 51.42 o 4 9 0 7.06 7.44 3.18 o 5 9 0 1246.57 1313.91 89.66 o 6 9 0 802.08 842.28 98.67 o 7 9 0 54.72 43.55 6.37 o 8 9 0 579.85 546.59 56.52 o 3 10 0 390.74 415.66 31.88 o 4 10 0 518.91 517.90 41.21 o 5 10 0 12.54 12.00 6.01 o 6 10 0 22.61 21.20 6.06 o -5 -10 1 591.09 663.41 55.27 o -4 -10 1 259.26 253.13 24.84 o -7 -9 1 159.08 139.92 18.02 o -6 -9 1 715.16 757.88 45.06 o -5 -9 1 206.19 208.21 23.64 o -4 -9 1 95.58 99.40 6.02 o -3 -9 1 908.33 862.21 48.52 o -2 -9 1 383.51 370.30 29.57 o -1 -9 1 122.16 111.25 14.72 o -8 -8 1 1041.89 1081.54 139.68 o -7 -8 1 828.57 829.69 86.06 o -6 -8 1 202.36 176.82 13.20 o -5 -8 1 477.52 499.52 33.69 o -4 -8 1 647.75 712.20 30.40 o -3 -8 1 68.48 61.10 3.39 o -2 -8 1 171.33 171.83 6.89 o -1 -8 1 898.07 252.17 419.07 o 0 -8 1 789.38 773.94 34.96 o 1 -8 1 435.97 412.95 28.83 o -8 -7 1 312.35 314.85 20.08 o -7 -7 1 178.22 162.57 8.01 o -6 -7 1 1743.24 1789.74 86.47 o -5 -7 1 964.49 1032.85 27.44 o -4 -7 1 335.16 341.74 14.57 o -3 -7 1 2024.12 2113.07 76.64 o -2 -7 1 998.44 984.70 57.73 o -1 -7 1 186.02 198.77 6.02 o 0 -7 1 713.45 705.33 89.35 o 1 -7 1 767.39 783.98 28.56 o 2 -7 1 29.75 24.18 2.66 o 3 -7 1 398.88 345.95 40.87 o -9 -6 1 13.19 13.48 6.36 o -8 -6 1 593.53 545.08 70.65 o -7 -6 1 1343.16 1354.98 57.26 o -6 -6 1 108.11 113.14 4.42 o -5 -6 1 1205.28 1288.03 43.28 o -4 -6 1 2975.19 3121.89 103.77 o -3 -6 1 388.26 401.60 15.70 o -2 -6 1 1712.85 1690.72 90.02 o -1 -6 1 2301.36 2250.30 81.17 o 0 -6 1 474.63 490.15 12.30 o 1 -6 1 815.95 779.37 26.43 o 2 -6 1 742.22 623.29 138.68 o 3 -6 1 380.16 349.66 24.47 o -9 -5 1 714.73 668.32 43.50 o -8 -5 1 507.34 509.61 60.26 o -7 -5 1 281.34 257.42 13.92 o -6 -5 1 1961.13 2031.09 47.56 o -5 -5 1 1431.87 1519.96 44.90 o -4 -5 1 275.11 276.38 12.67 o -3 -5 1 2583.09 2591.06 109.07 o -2 -5 1 1961.54 2045.40 95.61 o -1 -5 1 0.13 2.97 1.72 o 0 -5 1 1852.28 1809.17 70.16 o 1 -5 1 1878.66 1829.68 99.83 o 2 -5 1 142.81 144.16 4.44 o 3 -5 1 936.06 912.51 30.04 o 4 -5 1 872.82 869.98 30.55 o 5 -5 1 133.13 116.15 11.66 o -9 -4 1 67.80 48.04 6.35 o -8 -4 1 1075.65 977.62 76.78 o -7 -4 1 1054.26 1065.24 43.01 o -6 -4 1 8.65 8.11 3.52 o -5 -4 1 943.91 930.44 47.24 o -4 -4 1 1012.99 920.95 35.46 o -3 -4 1 2493.71 2781.29 91.48 o -2 -4 1 403.13 373.75 10.76 o -1 -4 1 4252.16 3786.13 154.11 o 0 -4 1 2977.27 2827.50 149.88 o 1 -4 1 120.71 107.35 3.31 o 2 -4 1 3865.52 4032.06 96.03 o 3 -4 1 1303.83 1335.90 35.43 o 4 -4 1 50.67 49.84 3.29 o 5 -4 1 1236.39 1388.54 92.34 o 6 -4 1 360.95 360.31 26.52 o -9 -3 1 804.53 697.32 70.29 o -8 -3 1 867.46 883.49 100.63 o -7 -3 1 178.00 149.67 11.65 o -6 -3 1 2592.39 2702.00 116.75 o -5 -3 1 1149.51 1221.84 48.55 o -4 -3 1 14.11 19.74 1.70 o -3 -3 1 1899.62 1886.67 76.16 o -2 -3 1 2899.77 2792.18 128.53 o -1 -3 1 2562.14 2528.34 104.63 o 0 -3 1 2274.82 1802.15 93.21 o 1 -3 1 8912.63 9045.87 161.90 o 2 -3 1 1002.59 1076.78 21.54 o 3 -3 1 2512.16 2642.68 49.41 o 4 -3 1 3040.22 3253.06 62.32 o 5 -3 1 93.29 94.41 4.22 o 6 -3 1 394.08 338.40 22.54 o 7 -3 1 574.54 514.45 50.43 o -8 -2 1 348.42 317.84 19.51 o -7 -2 1 1693.08 1750.25 52.99 o -6 -2 1 221.61 214.91 8.05 o -5 -2 1 200.60 197.24 4.87 o -4 -2 1 4447.41 4539.80 194.26 o -3 -2 1 6330.97 6808.20 256.05 o -2 -2 1 2455.22 2403.10 99.37 o -1 -2 1 12700.82 11524.21 661.12 o 0 -2 1 3559.44 2912.00 139.86 o 1 -2 1 736.79 745.52 14.43 o 2 -2 1 7281.31 7346.84 129.15 o 3 -2 1 881.56 838.98 15.75 o 4 -2 1 17.27 20.43 1.35 o 5 -2 1 1432.31 1509.50 37.96 o 6 -2 1 1218.56 1280.93 45.51 o 7 -2 1 7.87 9.03 9.02 o -8 -1 1 1060.51 1024.25 126.05 o -7 -1 1 9.14 9.02 3.48 o -6 -1 1 2681.30 2808.67 100.34 o -5 -1 1 2692.39 2817.29 101.33 o -4 -1 1 22.53 34.57 1.93 o -3 -1 1 5030.47 5140.78 218.66 o -2 -1 1 4069.97 4031.73 157.62 o -1 -1 1 37.44 48.74 1.85 o 0 -1 1 1723.69 1311.37 68.83 o 1 -1 1 7649.52 7550.81 145.98 o 2 -1 1 806.04 821.43 13.86 o 3 -1 1 804.44 802.28 14.41 o 4 -1 1 3524.00 3654.71 82.62 o 5 -1 1 803.07 834.62 16.68 o 6 -1 1 185.56 166.59 5.21 o 7 -1 1 1041.79 1102.76 69.57 o 8 -1 1 479.25 435.42 29.10 o -8 0 1 29.41 40.96 8.99 o -7 0 1 3931.01 3974.90 142.16 o -6 0 1 532.41 535.95 13.72 o -5 0 1 1028.25 1094.92 59.01 o -4 0 1 8716.61 9290.79 318.63 o -3 0 1 329.16 300.16 8.54 o -2 0 1 7815.54 8346.20 294.29 o -1 0 1 186.94 175.41 7.09 o 1 0 1 74.57 75.58 2.31 o 2 0 1 359.72 325.02 5.30 o 3 0 1 3879.57 3964.36 75.19 o 4 0 1 2067.70 2233.09 40.82 o 5 0 1 2006.41 2114.70 38.55 o 6 0 1 3163.63 3271.67 71.80 o 7 0 1 256.13 241.78 13.85 o 8 0 1 613.47 548.37 44.11 o -7 1 1 67.91 49.98 4.76 o -6 1 1 460.49 474.81 14.57 o -5 1 1 3996.03 4258.59 99.60 o -4 1 1 179.14 185.75 5.59 o -3 1 1 4167.15 4320.26 150.70 o -2 1 1 7126.19 7314.53 270.29 o -1 1 1 398.66 476.97 19.55 o 0 1 1 2946.73 2702.85 165.56 o 1 1 1 896.40 779.40 95.96 o 2 1 1 2479.71 2406.61 74.07 o 3 1 1 136.34 168.65 3.87 o 4 1 1 3821.48 3894.05 95.14 o 5 1 1 4862.01 4973.72 113.08 o 6 1 1 137.25 133.52 3.77 o 7 1 1 2430.50 2450.59 116.57 o 8 1 1 1112.36 997.15 88.02 o 9 1 1 68.38 47.09 8.58 o -7 2 1 1269.10 1154.09 62.46 o -6 2 1 67.87 62.77 4.49 o -5 2 1 92.35 87.69 4.16 o -4 2 1 1614.66 1667.45 43.13 o -3 2 1 1167.06 1209.99 24.79 o -2 2 1 225.90 253.48 5.66 o -1 2 1 753.45 714.60 26.42 o 1 2 1 283.99 335.93 6.24 o 2 2 1 7078.92 7126.28 163.63 o 3 2 1 8804.47 8646.27 262.89 o 4 2 1 146.35 141.89 6.23 o 5 2 1 3601.36 3730.95 89.80 o 6 2 1 1152.37 1152.31 36.49 o 7 2 1 891.28 918.74 37.58 o 8 2 1 474.15 454.71 31.77 o 9 2 1 1297.36 1230.68 98.26 o -6 3 1 137.47 134.11 7.84 o -5 3 1 1896.70 1953.21 54.88 o -4 3 1 542.97 557.20 13.13 o -3 3 1 1230.13 1301.39 26.03 o -2 3 1 5000.64 5264.06 107.14 o -1 3 1 1110.11 1096.94 58.73 o 0 3 1 2960.49 2965.50 140.13 o 1 3 1 3674.07 3479.15 123.12 o 2 3 1 3343.93 3258.97 67.12 o 3 3 1 435.14 442.50 10.30 o 4 3 1 4804.77 4938.04 139.37 o 5 3 1 2733.49 2783.84 104.02 o 6 3 1 170.47 166.07 8.77 o 7 3 1 1964.72 2035.18 70.92 o 8 3 1 715.20 706.35 75.54 o 9 3 1 2.34 6.03 8.53 o -6 4 1 230.30 217.95 28.40 o -5 4 1 19.93 16.00 8.92 o -4 4 1 958.78 994.98 22.79 o -3 4 1 1656.07 1731.12 44.70 o -2 4 1 454.79 482.90 10.89 o -1 4 1 4167.08 4461.54 242.71 o 0 4 1 7883.83 7931.85 308.66 o 1 4 1 315.05 337.04 45.51 o 2 4 1 4202.37 4443.17 89.82 o 3 4 1 3273.44 3257.06 102.39 o 4 4 1 10.68 17.23 5.78 o 5 4 1 1000.60 1036.77 30.36 o 6 4 1 553.82 558.01 24.67 o 7 4 1 1737.64 1738.58 62.80 o 8 4 1 163.84 159.74 19.66 o 9 4 1 1109.59 1069.12 66.29 o -5 5 1 494.60 499.96 49.03 o -4 5 1 260.10 234.78 9.44 o -3 5 1 226.27 224.77 10.66 o -2 5 1 1788.30 1832.88 50.86 o -1 5 1 1118.03 1066.94 82.23 o 0 5 1 377.70 386.52 15.06 o 1 5 1 3019.95 3095.56 89.78 o 2 5 1 1821.30 1826.78 53.18 o 3 5 1 40.42 50.38 1.37 o 4 5 1 2648.42 2787.06 76.09 o 5 5 1 1777.04 1787.55 37.86 o 6 5 1 60.86 51.94 3.51 o 7 5 1 1242.70 1269.09 37.77 o 8 5 1 1192.86 1177.83 74.27 o 9 5 1 112.06 107.24 9.43 o -4 6 1 698.25 661.08 36.31 o -3 6 1 454.33 426.79 25.83 o -2 6 1 70.43 63.71 4.18 o -1 6 1 1045.36 1072.00 56.79 o 0 6 1 1244.01 1325.83 65.59 o 1 6 1 375.47 377.06 12.97 o 2 6 1 333.76 275.82 41.39 o 3 6 1 4097.24 4314.73 120.53 o 4 6 1 529.29 514.87 14.51 o 5 6 1 335.58 339.23 11.16 o 6 6 1 2007.08 2148.24 83.02 o 7 6 1 996.68 954.92 42.57 o 8 6 1 140.32 127.29 24.11 o 9 6 1 726.10 724.65 45.31 o -3 7 1 49.87 40.80 11.66 o -2 7 1 886.66 963.03 56.12 o -1 7 1 514.42 572.00 35.48 o 0 7 1 14.90 20.50 5.87 o 2 7 1 1209.30 1216.80 37.32 o 3 7 1 0.07 1.54 1.54 o 4 7 1 1278.09 1350.69 53.73 o 5 7 1 1610.32 1741.11 65.49 o 6 7 1 76.96 80.20 6.11 o 7 7 1 687.47 654.71 24.87 o 8 7 1 1281.18 1286.66 100.54 o 9 7 1 79.25 62.59 7.53 o -2 8 1 25.36 31.82 8.68 o -1 8 1 361.39 359.84 26.29 o 0 8 1 923.95 1021.43 64.41 o 1 8 1 106.90 115.58 8.71 o 2 8 1 217.91 206.05 8.09 o 3 8 1 1576.04 1558.71 73.93 o 4 8 1 282.36 296.51 9.13 o 5 8 1 76.83 83.12 9.22 o 6 8 1 1188.62 1251.00 136.12 o 7 8 1 540.65 543.86 44.28 o 8 8 1 27.10 24.20 6.33 o 9 8 1 365.75 282.23 40.32 o 3 9 1 2.06 0.00 2.90 o 4 9 1 322.26 311.48 22.16 o 5 9 1 724.09 786.40 38.73 o 6 9 1 109.71 107.57 12.15 o 7 9 1 158.50 151.04 33.09 o 8 9 1 804.49 861.36 125.18 o 5 10 1 49.98 41.60 5.97 o 6 10 1 502.08 538.66 48.65 o 7 10 1 475.23 523.37 48.72 o -5 -10 2 496.25 595.79 43.45 o -4 -10 2 33.20 30.50 6.11 o -3 -10 2 2.37 3.11 3.11 o -7 -9 2 556.62 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