#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103446.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_2103446_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Howie, R. Alan' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, Solange M. S. V.' 'Wardell, James L.' _publ_section_title ; Nine isomeric nitrobenzylidene-iodoanilines: interplay of C---H···O hydrogen bonds, iodo···nitro interactions and aromatic \p···\p stacking interactions ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 864 _journal_page_last 876 _journal_volume 58 _journal_year 2002 _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 97.397 _cell_angle_gamma 90.000 _cell_length_a 12.0589 _cell_length_b 4.5562 _cell_length_c 22.9725 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file na0138IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1009' _shelx_refln_list_code 4 _shelx_F_calc_maximum 280.78 _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 2 0 0 6005.64 5919.69 216.83 o 3 0 0 27865.17 26346.28 771.84 o 4 0 0 6071.96 6015.50 203.62 o 5 0 0 10361.77 10105.51 304.22 o 6 0 0 9001.43 9468.52 274.90 o 7 0 0 654.02 759.21 57.94 o 8 0 0 40.67 95.60 36.65 o 9 0 0 198.11 102.43 102.43 o 10 0 0 5411.49 5443.02 327.76 o 11 0 0 4229.41 4211.58 286.33 o 12 0 0 1903.77 1593.19 204.39 o 13 0 0 4733.28 4978.15 489.78 o 14 0 0 3521.42 3137.97 448.35 o 1 1 0 1634.51 1611.91 44.34 o 2 1 0 12877.13 12407.42 298.76 o 3 1 0 5380.65 5306.61 135.92 o 4 1 0 4388.32 4148.26 106.94 o 5 1 0 28923.82 28885.31 689.70 o 6 1 0 10273.65 10006.76 211.98 o 7 1 0 16442.34 16853.88 367.26 o 8 1 0 15727.90 15699.20 375.26 o 9 1 0 10456.59 10790.25 344.58 o 10 1 0 3618.14 3562.25 225.80 o 11 1 0 4180.36 4115.47 231.52 o 12 1 0 3821.97 3618.64 244.48 o 13 1 0 1505.98 1390.79 285.40 o 14 1 0 176.53 81.48 122.45 o 15 1 0 10.14 122.21 162.95 o 0 2 0 35559.30 32792.92 1323.39 o 1 2 0 13117.91 12442.22 324.05 o 2 2 0 12041.04 11936.96 271.15 o 3 2 0 9487.62 9428.28 262.93 o 4 2 0 13737.49 14037.19 323.93 o 5 2 0 1213.09 1223.37 48.24 o 6 2 0 3115.77 2983.32 86.02 o 7 2 0 134.10 116.12 25.91 o 8 2 0 98.31 81.89 27.31 o 9 2 0 951.89 904.22 70.92 o 10 2 0 1793.63 1636.88 108.43 o 11 2 0 985.29 1022.63 163.65 o 12 2 0 2468.24 2339.14 265.84 o 14 2 0 3326.63 3137.92 313.35 o 1 3 0 524.89 534.01 41.20 o 2 3 0 2266.48 2174.67 71.14 o 3 3 0 2098.03 2157.62 75.23 o 4 3 0 3327.32 3417.84 96.21 o 5 3 0 7744.32 7680.35 193.81 o 6 3 0 3099.03 3139.25 113.53 o 7 3 0 4695.39 4846.68 163.02 o 8 3 0 5936.76 6217.27 225.58 o 9 3 0 4295.56 4297.48 209.99 o 10 3 0 2043.71 1991.65 157.10 o 11 3 0 2847.35 2790.99 215.34 o 12 3 0 397.29 379.18 98.06 o 13 3 0 747.31 489.78 204.15 o 1 4 0 2234.54 2279.22 123.38 o 2 4 0 3615.22 3590.18 197.20 o 3 4 0 959.73 973.14 47.40 o 4 4 0 5176.72 4950.02 324.07 o 5 4 0 738.81 740.93 40.88 o 6 4 0 15.76 13.55 36.46 o 7 4 0 17.40 0.00 81.71 o 8 4 0 0.94 40.74 81.48 o 9 4 0 57.77 81.48 81.48 o 10 4 0 137.08 81.48 81.48 o 11 4 0 618.27 529.12 122.21 o 4 5 0 277.53 245.82 40.97 o 6 5 0 565.03 573.12 82.17 o 7 5 0 553.07 531.22 122.68 o -15 1 1 10.05 81.48 115.22 o -14 1 1 226.14 326.37 163.18 o -13 1 1 91.04 61.22 86.58 o -12 1 1 23.60 40.85 57.78 o -11 1 1 0.07 131.07 163.65 o -10 1 1 369.22 372.92 57.94 o -9 1 1 15.45 51.21 36.21 o -8 1 1 768.80 833.57 48.21 o -7 1 1 13.89 20.49 23.65 o -6 1 1 45.66 81.94 20.49 o -5 1 1 2777.24 2976.81 86.10 o -4 1 1 870.77 991.07 41.09 o -3 1 1 5327.45 5532.15 156.76 o -2 1 1 787.60 813.45 20.60 o -1 1 1 1633.03 1591.65 50.35 o 1 1 1 3175.95 3055.00 75.24 o 2 1 1 994.65 985.29 35.24 o 3 1 1 108.58 139.53 23.65 o 4 1 1 713.26 736.36 31.11 o 5 1 1 777.52 895.85 41.09 o 6 1 1 52.03 61.51 20.49 o 7 1 1 74.47 97.80 22.35 o 8 1 1 989.52 1024.17 53.66 o 9 1 1 48.79 30.73 36.21 o 10 1 1 11.70 0.00 61.46 o 11 1 1 139.17 171.72 68.01 o 12 1 1 610.15 612.70 122.45 o 13 1 1 45.28 40.74 86.58 o 14 1 1 153.17 122.21 122.21 o 15 1 1 87.01 0.00 162.95 o -14 2 1 234.67 432.40 115.39 o -13 2 1 242.45 326.60 122.45 o -12 2 1 248.49 204.39 102.19 o -11 2 1 1301.48 1288.80 115.72 o -10 2 1 1036.47 1007.43 100.73 o -9 2 1 593.08 578.45 59.59 o -8 2 1 465.76 474.47 58.97 o -7 2 1 154.41 175.28 29.60 o -6 2 1 566.55 574.87 30.97 o -5 2 1 337.25 389.03 29.50 o -4 2 1 60.92 68.47 32.25 o -3 2 1 445.21 441.62 20.51 o -2 2 1 460.58 441.98 20.54 o -1 2 1 52.97 82.17 40.97 o 0 2 1 780.13 740.53 20.57 o 1 2 1 1593.47 1464.74 47.49 o 2 2 1 3945.30 4077.68 128.06 o 3 2 1 1798.77 1792.22 61.52 o 4 2 1 2809.45 2823.30 75.20 o 5 2 1 752.10 731.82 41.00 o 6 2 1 484.81 490.44 30.98 o 7 2 1 1493.10 1554.01 65.15 o 8 2 1 109.58 102.43 33.45 o 9 2 1 282.00 327.43 70.92 o 10 2 1 1316.17 1185.34 84.25 o 11 2 1 386.07 409.01 122.68 o 12 2 1 30.32 20.49 57.78 o 14 2 1 349.44 163.18 163.18 o -13 3 1 603.48 389.75 162.83 o -12 3 1 11.69 8.18 67.83 o -11 3 1 69.34 122.56 57.78 o -10 3 1 231.71 212.55 68.01 o -9 3 1 554.30 521.63 59.45 o -8 3 1 127.16 132.94 33.42 o -7 3 1 494.48 403.89 40.91 o -6 3 1 2662.15 2657.55 95.93 o -5 3 1 1624.99 1707.32 83.13 o -4 3 1 3170.06 3238.14 90.01 o -3 3 1 1706.41 1789.17 76.78 o -2 3 1 3959.61 3921.49 125.04 o -1 3 1 968.93 952.68 36.83 o 0 3 1 556.61 541.37 40.69 o 1 3 1 1331.30 1369.31 47.44 o 2 3 1 385.02 348.82 29.74 o 3 3 1 445.19 418.27 26.30 o 4 3 1 108.95 71.70 20.49 o 5 3 1 162.41 131.82 35.52 o 6 3 1 719.86 743.65 59.29 o 7 3 1 141.13 163.81 33.44 o 8 3 1 561.89 636.02 52.39 o 9 3 1 1766.05 1699.59 131.14 o 10 3 1 430.09 572.19 122.68 o 11 3 1 1594.89 1364.39 127.64 o 12 3 1 402.73 326.60 86.66 o -11 4 1 1591.14 1669.31 244.43 o -10 4 1 814.27 651.80 122.21 o -9 4 1 346.61 489.32 81.48 o -8 4 1 961.88 922.14 97.94 o -7 4 1 424.99 571.26 81.71 o -6 4 1 628.57 526.42 47.17 o -5 4 1 803.96 769.01 101.84 o -4 4 1 282.78 234.15 27.17 o -3 4 1 67.76 81.82 28.97 o -2 4 1 176.04 128.23 102.54 o -1 4 1 1119.34 1211.19 68.14 o 0 4 1 278.61 286.10 40.97 o 1 4 1 2159.42 2185.24 142.47 o 2 4 1 2566.88 2704.88 90.63 o 3 4 1 1427.21 1184.52 406.50 o 4 4 1 2044.64 1963.57 71.98 o 5 4 1 1281.01 1430.48 122.68 o 6 4 1 2700.34 2592.20 204.97 o 7 4 1 346.25 305.65 40.85 o 8 4 1 704.18 734.44 122.45 o 9 4 1 291.29 285.40 122.21 o 10 4 1 86.22 285.16 122.21 o 11 4 1 5.92 -81.48 122.21 o -7 5 1 693.37 531.22 81.94 o -6 5 1 1950.36 1883.01 205.55 o -5 5 1 330.46 327.76 81.94 o -4 5 1 1285.97 1229.35 123.61 o -3 5 1 1930.08 1910.48 164.35 o 5 5 1 24.17 0.00 40.97 o 7 5 1 272.71 245.12 81.71 o 8 5 1 603.08 652.73 81.71 o -14 0 2 226.02 122.45 122.45 o -13 0 2 1101.21 1143.45 163.42 o -12 0 2 2822.07 2902.39 286.33 o -11 0 2 4513.69 4868.97 327.53 o -10 0 2 3448.95 3644.28 245.82 o -9 0 2 14296.13 14357.66 541.85 o -8 0 2 20184.04 20183.26 1064.88 o -7 0 2 25169.93 26238.56 798.18 o -6 0 2 11001.81 10399.41 450.91 o -5 0 2 11104.48 11158.32 391.54 o -4 0 2 26421.22 25761.11 1190.47 o -3 0 2 7019.27 6697.02 232.83 o -2 0 2 7084.86 6919.09 257.62 o 2 0 2 7638.74 7403.16 246.23 o 3 0 2 20846.85 20115.85 625.82 o 4 0 2 11774.31 11566.25 349.37 o 5 0 2 23201.29 22540.48 679.31 o 6 0 2 7545.45 7010.68 266.54 o 7 0 2 19672.98 20529.73 636.70 o 8 0 2 11129.94 11483.61 393.77 o 9 0 2 15880.60 16050.12 613.67 o 10 0 2 7656.00 7811.63 491.18 o 12 0 2 3903.89 3877.07 367.57 o 13 0 2 325.96 285.40 122.21 o 14 0 2 164.81 81.48 122.21 o 15 0 2 59.40 162.49 162.49 o -15 1 2 3187.05 3147.70 323.00 o -14 1 2 3201.55 3876.83 408.31 o -13 1 2 4005.56 4350.49 317.77 o -12 1 2 5707.22 6030.18 347.07 o -11 1 2 2262.59 2128.33 144.69 o -10 1 2 606.38 592.49 82.06 o -9 1 2 4911.88 4910.83 186.38 o -8 1 2 230.09 180.64 25.91 o -7 1 2 80.46 88.24 25.47 o -6 1 2 2249.66 2380.50 65.24 o -5 1 2 5916.79 5792.34 141.60 o -4 1 2 8370.06 8029.27 197.92 o -3 1 2 8187.84 7837.59 189.94 o -2 1 2 78839.06 71950.61 1591.85 o -1 1 2 11939.30 10746.88 306.42 o 0 1 2 41055.08 32036.69 8554.35 o 1 1 2 20889.87 19748.47 490.18 o 2 1 2 18221.55 17778.28 389.09 o 3 1 2 18504.08 18074.35 421.73 o 4 1 2 26279.56 26641.29 584.08 o 5 1 2 572.13 449.81 29.53 o 6 1 2 2561.51 2607.46 72.07 o 7 1 2 1317.56 1310.77 53.71 o 8 1 2 38.40 51.21 20.70 o 9 1 2 1068.65 955.69 70.92 o 10 1 2 2218.58 2086.60 127.80 o 11 1 2 2094.58 2011.73 127.80 o 12 1 2 3028.12 2816.95 326.60 o 13 1 2 3446.58 3501.19 284.21 o 14 1 2 3251.38 2893.54 366.87 o 15 1 2 2724.92 2604.89 366.41 o -14 2 2 96.10 -11.75 97.94 o -13 2 2 1003.30 939.30 163.42 o -12 2 2 1600.13 1494.34 144.52 o -11 2 2 2341.32 2349.28 204.39 o -10 2 2 5356.38 5727.21 292.18 o -9 2 2 8713.40 8523.65 336.61 o -8 2 2 7083.14 7286.01 206.63 o -7 2 2 14032.21 14146.91 527.56 o -6 2 2 2830.30 2841.53 86.03 o -5 2 2 15280.08 15736.46 389.59 o -4 2 2 18452.67 18282.99 450.77 o -3 2 2 3397.86 3365.54 94.89 o -2 2 2 655.49 642.60 18.34 o -1 2 2 1309.18 1232.39 58.11 o 0 2 2 159.66 186.64 28.97 o 1 2 2 2046.95 2073.02 60.00 o 2 2 2 57.76 61.46 28.97 o 3 2 2 12788.07 12979.10 315.13 o 4 2 2 3645.28 3547.26 99.59 o 5 2 2 6986.57 7115.63 158.46 o 6 2 2 16726.69 17675.85 399.70 o 7 2 2 8333.21 8552.94 225.26 o 8 2 2 7696.36 7984.29 258.96 o 9 2 2 6624.03 6848.50 258.13 o 10 2 2 3301.55 3026.62 203.93 o 11 2 2 4616.33 4706.69 289.46 o 12 2 2 2080.77 2241.91 186.25 o 14 2 2 49.85 -40.74 163.18 o -13 3 2 2347.20 2243.66 230.78 o -12 3 2 1607.83 1682.58 173.25 o -11 3 2 1042.47 1091.19 143.28 o -10 3 2 1061.47 993.77 98.16 o -9 3 2 613.95 556.52 62.79 o -8 3 2 0.55 10.26 33.42 o -7 3 2 78.10 109.19 25.90 o -6 3 2 1502.77 1451.58 65.08 o -5 3 2 478.20 415.16 47.07 o -4 3 2 5550.94 5618.59 155.58 o -3 3 2 2557.24 2475.26 115.96 o -2 3 2 13613.22 13684.84 436.04 o -1 3 2 4825.53 4992.95 203.62 o 0 3 2 8589.90 8669.49 377.69 o 1 3 2 8239.54 8217.66 238.13 o 2 3 2 8428.55 5976.46 1870.64 o 3 3 2 5051.54 5017.00 142.77 o 4 3 2 6428.53 6679.23 188.11 o 5 3 2 441.77 430.91 53.19 o 6 3 2 446.16 434.86 40.97 o 7 3 2 281.88 233.60 35.86 o 8 3 2 16.67 13.68 47.26 o 9 3 2 72.18 10.16 84.35 o 10 3 2 378.22 367.80 122.68 o 11 3 2 1320.41 1224.92 204.15 o 12 3 2 1362.23 1381.58 156.77 o -11 4 2 1454.72 1506.60 203.69 o -10 4 2 1539.73 1466.79 163.18 o -9 4 2 1254.09 1426.75 163.18 o -8 4 2 1689.15 1713.08 163.42 o -7 4 2 2990.56 2973.96 226.27 o -6 4 2 1520.09 1480.01 65.01 o -5 4 2 1402.99 1342.06 70.96 o -4 4 2 4160.27 4413.41 327.53 o -3 4 2 1612.55 1684.77 98.52 o -2 4 2 151.76 186.45 28.97 o -1 4 2 240.39 203.92 40.74 o 0 4 2 411.36 429.65 28.89 o 1 4 2 84.10 81.94 40.97 o 2 4 2 2.39 0.00 40.74 o 3 4 2 1194.47 1126.72 53.65 o 4 4 2 1475.94 1362.50 76.76 o 5 4 2 3048.18 2769.66 184.70 o 6 4 2 1986.76 2124.86 105.36 o 7 4 2 2478.34 2404.01 182.97 o 8 4 2 1585.84 1632.07 163.42 o 9 4 2 1905.07 2119.99 244.89 o 10 4 2 635.04 733.05 122.21 o 11 4 2 917.44 813.82 162.72 o -7 5 2 34.55 0.00 81.71 o -6 5 2 152.06 163.65 81.94 o -5 5 2 50.06 81.94 81.94 o -4 5 2 794.32 778.44 82.41 o -3 5 2 509.54 529.59 81.71 o -2 5 2 1362.28 1176.27 122.68 o 6 5 2 25.85 40.97 81.94 o 7 5 2 71.66 81.71 40.97 o 8 5 2 6.24 40.74 40.74 o -15 1 3 30.00 0.00 163.07 o -14 1 3 245.39 -122.45 122.45 o -13 1 3 56.54 102.02 86.66 o -12 1 3 4.83 -40.97 122.68 o -11 1 3 1411.10 1483.56 122.91 o -10 1 3 595.16 425.87 81.94 o -9 1 3 0.96 40.97 47.31 o -8 1 3 2.54 -20.49 20.49 o -7 1 3 882.74 874.43 40.97 o -6 1 3 77.37 71.78 29.60 o -5 1 3 1023.91 1132.70 41.09 o -4 1 3 1060.18 1150.39 41.12 o -3 1 3 5791.17 5860.64 132.78 o -2 1 3 4414.97 4364.39 112.02 o -1 1 3 2051.22 1973.15 53.97 o 0 1 3 9971.52 9866.69 239.26 o 1 1 3 922.97 923.84 20.60 o 2 1 3 1169.19 1109.22 41.03 o 3 1 3 87.43 61.54 20.51 o 4 1 3 292.47 249.66 20.49 o 5 1 3 2258.15 2394.65 61.66 o 6 1 3 1668.71 1785.31 61.54 o 7 1 3 1.83 17.56 22.81 o 8 1 3 80.05 61.46 25.91 o 9 1 3 21.01 -24.58 34.76 o 10 1 3 8.33 40.97 81.71 o 11 1 3 58.95 40.85 57.78 o 12 1 3 47.99 0.00 86.58 o 13 1 3 8.31 40.78 86.50 o 14 1 3 10.25 133.80 97.65 o 15 1 3 103.66 81.24 126.96 o -14 2 3 64.32 158.07 104.98 o -13 2 3 21.66 40.74 122.45 o -12 2 3 2.40 -61.34 86.75 o -11 2 3 21.28 -40.85 81.82 o -10 2 3 54.74 102.31 57.94 o -9 2 3 29.81 -10.24 33.44 o -8 2 3 880.86 881.07 48.20 o -7 2 3 901.57 986.65 53.64 o -6 2 3 704.19 788.62 59.96 o -5 2 3 2336.71 2357.52 65.29 o -4 2 3 1788.67 1830.14 61.63 o -3 2 3 425.82 455.39 23.69 o -2 2 3 4078.94 4028.46 99.66 o -1 2 3 1052.61 984.57 58.11 o 0 2 3 179.55 174.41 41.32 o 1 2 3 3429.48 3661.48 144.56 o 2 2 3 101.36 102.67 20.54 o 3 2 3 75.46 82.06 20.49 o 4 2 3 121.92 152.89 23.70 o 5 2 3 96.61 71.74 20.51 o 6 2 3 773.06 761.26 41.00 o 7 2 3 772.89 714.56 44.18 o 8 2 3 156.22 133.10 33.45 o 9 2 3 766.33 678.75 59.59 o 10 2 3 39.89 49.09 68.10 o 11 2 3 666.30 534.81 86.75 o 12 2 3 2196.40 2090.61 186.25 o 13 2 3 152.44 163.18 163.18 o 14 2 3 140.34 40.74 162.95 o -13 3 3 961.24 999.52 144.19 o -12 3 3 440.87 519.05 105.01 o -11 3 3 998.07 867.71 204.04 o -10 3 3 1811.41 1612.00 224.64 o -9 3 3 173.80 190.65 47.17 o -8 3 3 1920.17 1867.11 100.73 o -7 3 3 1051.66 1074.56 53.54 o -6 3 3 8.72 11.70 23.62 o -5 3 3 280.04 275.18 22.73 o -4 3 3 5.58 0.00 20.43 o -3 3 3 44.23 20.49 28.97 o -2 3 3 178.21 164.00 28.97 o -1 3 3 1602.20 1622.71 87.16 o 0 3 3 3629.57 3765.32 180.88 o 1 3 3 292.08 226.83 28.97 o 2 3 3 1556.53 1276.09 432.92 o 3 3 3 2628.68 2703.06 82.23 o 4 3 3 1866.55 1889.85 65.55 o 5 3 3 2975.73 3110.69 99.50 o 6 3 3 1069.41 1063.99 77.27 o 7 3 3 997.88 976.45 70.96 o 8 3 3 1088.67 1010.45 76.73 o 9 3 3 12.65 -20.37 143.28 o 10 3 3 445.48 422.29 68.01 o 12 3 3 23.64 114.18 67.87 o 13 3 3 2.59 -81.48 122.21 o -11 4 3 7.15 0.00 81.48 o -10 4 3 21.35 40.74 81.48 o -9 4 3 119.57 122.21 81.48 o -8 4 3 774.73 815.92 81.71 o -7 4 3 815.13 803.87 67.93 o -6 4 3 1753.89 1640.59 242.33 o -5 4 3 1283.12 1158.70 183.79 o -4 4 3 976.36 953.32 68.14 o -3 4 3 3306.52 3594.04 179.01 o -2 4 3 2092.01 2180.23 128.30 o -1 4 3 1551.16 1615.46 86.99 o 0 4 3 1613.92 1710.05 122.68 o 1 4 3 166.16 127.78 101.96 o 2 4 3 635.39 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