#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180894 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103444.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_2103444_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 113.755 _cell_angle_gamma 90.000 _cell_length_a 7.9059 _cell_length_b 22.6230 _cell_length_c 7.6095 _exptl_crystal_F_000 679.91 _reflns_d_resolution_high 0.7705 _cod_data_source_file na0138IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 960 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.23 _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 3480.26 3375.76 134.31 o 3 0 0 54864.71 52347.00 2072.29 o 4 0 0 4538.68 5244.89 191.15 o 5 0 0 9864.70 10878.09 365.41 o 6 0 0 7361.90 8247.03 341.27 o 7 0 0 106.71 267.13 54.67 o 8 0 0 2810.74 3586.01 166.42 o 1 1 0 3920.89 3276.05 482.18 o 2 1 0 14355.89 14374.66 351.39 o 3 1 0 5122.81 5610.95 143.74 o 4 1 0 9077.79 8993.99 231.18 o 5 1 0 2609.70 2663.36 65.33 o 6 1 0 2141.39 2454.64 89.98 o 7 1 0 6294.04 6785.38 244.88 o 8 1 0 1222.66 1348.88 55.02 o 9 1 0 1389.19 1515.93 120.19 o 1 2 0 1679.82 1571.18 127.14 o 2 2 0 13902.39 14473.82 461.97 o 3 2 0 7310.99 7341.56 190.44 o 4 2 0 221.18 239.76 5.27 o 5 2 0 6014.26 6276.41 143.10 o 6 2 0 5552.57 5845.01 201.16 o 7 2 0 287.09 391.75 28.97 o 8 2 0 3093.79 3384.43 128.36 o 9 2 0 1199.37 1267.49 119.87 o 1 3 0 13357.27 12632.42 308.93 o 2 3 0 4927.65 5080.32 119.54 o 3 3 0 302.31 335.80 11.08 o 4 3 0 8203.60 8806.90 196.83 o 5 3 0 1275.57 1289.74 37.62 o 6 3 0 423.05 399.27 24.26 o 7 3 0 1258.43 1311.73 45.82 o 8 3 0 128.22 172.95 25.76 o 9 3 0 441.70 493.46 65.00 o 0 4 0 4084.58 3476.64 80.91 o 1 4 0 6.83 28.85 8.12 o 2 4 0 559.81 563.98 15.20 o 3 4 0 881.81 937.06 23.30 o 4 4 0 358.76 394.04 9.69 o 5 4 0 423.76 408.40 10.51 o 6 4 0 160.31 160.92 10.95 o 7 4 0 6.14 3.42 11.69 o 8 4 0 340.87 295.92 25.76 o 9 4 0 88.08 54.82 27.41 o 1 5 0 2600.51 2447.63 45.82 o 2 5 0 91.48 125.49 4.35 o 3 5 0 70.69 84.66 3.35 o 4 5 0 636.64 649.53 12.19 o 5 5 0 311.22 294.45 10.88 o 6 5 0 354.11 335.64 19.58 o 7 5 0 200.65 184.00 11.88 o 8 5 0 51.58 56.94 17.71 o 9 5 0 14.44 -18.24 18.24 o 0 6 0 4980.32 4490.14 106.96 o 1 6 0 441.09 428.68 10.50 o 2 6 0 828.20 816.37 20.32 o 3 6 0 2541.25 2547.12 70.25 o 4 6 0 3.96 17.73 3.37 o 5 6 0 2228.19 2272.30 47.60 o 6 6 0 499.42 504.72 30.57 o 7 6 0 4.54 15.67 11.67 o 1 7 0 13948.24 13114.29 202.27 o 2 7 0 8302.00 8051.18 186.02 o 3 7 0 244.35 251.26 8.94 o 4 7 0 7948.99 7926.23 142.98 o 5 7 0 2509.41 2414.78 64.12 o 6 7 0 731.76 708.18 41.54 o 7 7 0 3535.86 3623.30 97.17 o 0 8 0 12603.02 10743.93 265.48 o 1 8 0 1737.78 1610.93 25.84 o 2 8 0 7452.65 7292.15 163.65 o 3 8 0 17772.61 18339.09 393.26 o 4 8 0 160.27 171.35 6.41 o 5 8 0 2644.13 2589.74 73.05 o 6 8 0 3707.50 3781.52 120.02 o 7 8 0 124.73 128.70 19.42 o 8 8 0 2137.72 2251.15 106.26 o 9 8 0 618.83 595.42 73.43 o 1 9 0 26204.24 24778.83 411.04 o 2 9 0 7945.14 7592.57 165.17 o 3 9 0 3347.63 3467.06 63.08 o 4 9 0 14726.45 14825.77 232.38 o 5 9 0 7073.29 6937.67 333.34 o 8 9 0 1148.13 1238.29 67.47 o 0 10 0 21832.11 20271.73 478.05 o 1 10 0 5133.18 5033.83 71.43 o 2 10 0 535.28 396.29 10.93 o 3 10 0 13006.26 12706.93 288.07 o 4 10 0 167.85 184.75 7.92 o 5 10 0 1300.91 1234.33 40.39 o 6 10 0 3282.57 3294.16 132.61 o 7 10 0 37.14 66.59 18.00 o 8 10 0 2453.86 2525.21 129.65 o 1 11 0 7230.77 6385.82 91.35 o 2 11 0 2983.99 2667.36 45.57 o 3 11 0 598.86 612.86 19.51 o 4 11 0 6434.95 6214.74 119.67 o 5 11 0 494.85 455.10 13.76 o 6 11 0 1736.14 1761.96 73.25 o 7 11 0 4908.05 5200.42 169.90 o 8 11 0 229.72 238.50 28.40 o 0 12 0 2786.76 2373.56 49.94 o 1 12 0 1160.14 1025.33 18.88 o 2 12 0 4511.11 4423.33 101.16 o 3 12 0 1420.42 1324.54 40.66 o 4 12 0 208.94 189.44 10.16 o 5 12 0 4221.06 4202.62 154.50 o 6 12 0 1240.05 1203.09 68.43 o 7 12 0 3.44 -10.75 10.75 o 8 12 0 564.55 642.65 72.69 o 1 13 0 420.75 354.07 15.91 o 2 13 0 1566.62 1617.39 43.23 o 3 13 0 18.51 22.83 4.88 o 4 13 0 160.06 136.04 12.27 o 5 13 0 498.67 491.36 24.38 o 6 13 0 296.72 227.84 36.48 o 7 13 0 92.22 80.14 14.55 o 8 13 0 5.71 -18.13 27.20 o 0 14 0 196.59 173.48 10.91 o 1 14 0 70.05 69.61 6.86 o 2 14 0 79.20 67.02 6.76 o 3 14 0 45.94 45.98 6.51 o 4 14 0 1.64 0.00 6.97 o 5 14 0 112.66 114.94 13.26 o 6 14 0 74.12 68.60 19.40 o 7 14 0 3.77 5.40 12.52 o 8 14 0 22.34 18.19 27.25 o 1 15 0 542.72 549.64 32.35 o 2 15 0 611.08 583.88 19.26 o 3 15 0 305.42 295.84 15.25 o 4 15 0 604.98 534.97 21.86 o 5 15 0 317.57 266.64 14.45 o 6 15 0 312.13 256.10 17.07 o 7 15 0 372.17 345.13 34.32 o 8 15 0 50.11 4.55 68.69 o 0 16 0 5371.01 6110.57 370.96 o 1 16 0 1002.84 970.63 28.06 o 2 16 0 904.10 826.01 28.12 o 3 16 0 2807.81 2884.33 146.18 o 4 16 0 12.91 -9.29 13.35 o 5 16 0 1071.50 1020.41 79.25 o 6 16 0 949.68 921.31 52.17 o 7 16 0 27.76 33.71 20.45 o 1 17 0 5855.47 5763.84 446.52 o 2 17 0 3484.74 3374.65 143.34 o 3 17 0 76.11 70.26 9.88 o 4 17 0 3579.97 3668.76 143.36 o 5 17 0 1004.73 942.51 40.73 o 6 17 0 465.08 389.52 20.70 o 7 17 0 1397.53 1376.69 137.60 o 0 18 0 5802.29 7521.05 437.55 o 1 18 0 240.00 236.51 14.79 o 2 18 0 1903.73 2123.23 104.13 o 3 18 0 4559.02 4449.50 157.86 o 4 18 0 108.98 88.95 10.99 o 5 18 0 1731.70 1709.76 107.39 o 6 18 0 1290.38 1297.27 80.76 o 7 18 0 93.19 71.63 25.47 o 1 19 0 1284.32 1342.21 99.52 o 2 19 0 1324.58 1531.54 84.97 o 3 19 0 1125.16 1128.60 55.54 o 4 19 0 2275.06 2274.79 98.46 o 5 19 0 1047.90 952.29 80.33 o 6 19 0 420.03 378.93 27.10 o 7 19 0 1351.90 1345.93 115.64 o 0 20 0 3155.94 4321.01 269.21 o 1 20 0 1132.48 1195.75 43.16 o 2 20 0 1347.07 1373.43 91.36 o 3 20 0 2347.85 2320.89 97.52 o 4 20 0 221.81 182.52 13.55 o 5 20 0 847.59 808.34 74.53 o 6 20 0 677.95 628.24 57.54 o 1 21 0 1786.55 2293.16 107.07 o 2 21 0 381.33 366.10 22.33 o 3 21 0 93.00 67.35 21.21 o 4 21 0 953.36 901.60 44.74 o 5 21 0 78.33 66.14 20.14 o 6 21 0 128.29 148.36 30.79 o 0 22 0 66.70 36.92 32.31 o 1 22 0 140.09 136.73 15.65 o 2 22 0 17.72 11.64 14.60 o 3 22 0 14.37 -1.31 22.56 o 4 22 0 21.82 22.16 12.01 o 5 22 0 17.56 51.89 31.31 o 6 22 0 130.43 141.28 28.82 o 1 23 0 70.16 99.78 16.33 o 2 23 0 27.53 26.88 15.57 o 3 23 0 4.74 22.83 13.70 o 4 23 0 0.12 12.43 15.77 o 5 23 0 31.89 48.19 21.57 o 0 24 0 321.71 483.98 55.27 o 1 24 0 45.06 61.98 18.36 o 2 24 0 113.57 144.93 16.77 o 3 24 0 176.53 206.79 31.50 o 4 24 0 7.46 -15.55 18.40 o 5 24 0 111.43 146.73 29.62 o 1 25 0 444.80 506.90 30.74 o 2 25 0 402.42 437.71 31.35 o 3 25 0 103.85 135.89 22.80 o 4 25 0 348.51 362.28 62.65 o 0 26 0 1296.89 2213.19 211.05 o 1 26 0 216.02 327.89 38.30 o 2 26 0 209.95 360.57 34.37 o 3 26 0 595.99 761.67 67.68 o 4 26 0 43.45 5.10 16.66 o 1 27 0 545.01 757.54 57.54 o 2 27 0 358.87 383.76 29.38 o 3 27 0 32.14 7.87 26.60 o 0 28 0 446.97 852.63 83.72 o 1 28 0 75.46 120.97 24.72 o 2 28 0 223.73 253.22 28.26 o 1 29 0 237.80 506.26 47.29 o -9 1 1 624.46 669.17 63.47 o -8 1 1 0.02 34.83 13.14 o -7 1 1 326.31 358.86 16.55 o -6 1 1 874.61 847.61 33.28 o -5 1 1 2365.59 2517.70 83.73 o -4 1 1 3034.93 3432.99 98.04 o -3 1 1 6746.42 7143.93 239.22 o -2 1 1 463.70 475.48 21.51 o -1 1 1 3626.69 3014.15 341.92 o 0 1 1 173.97 179.37 11.15 o 1 1 1 224.37 217.48 4.69 o 2 1 1 2477.02 2361.31 58.57 o 3 1 1 2362.21 2719.02 49.34 o 4 1 1 758.55 856.07 22.23 o 5 1 1 1466.26 1467.95 32.92 o 6 1 1 137.94 157.34 9.49 o 7 1 1 423.80 486.46 46.07 o 8 1 1 120.94 166.16 45.73 o -9 2 1 611.40 698.16 63.68 o -8 2 1 2726.04 2675.41 219.56 o -7 2 1 728.63 815.66 58.11 o -6 2 1 2076.23 2123.85 89.15 o -5 2 1 3384.95 3331.41 99.64 o -4 2 1 101.83 121.79 8.79 o -3 2 1 7671.99 8084.85 258.78 o -2 2 1 9436.96 9806.06 366.55 o -1 2 1 499.09 520.18 22.51 o 0 2 1 7861.87 6705.96 722.69 o 1 2 1 1751.71 1715.85 35.01 o 2 2 1 3024.61 3149.61 59.74 o 3 2 1 14922.57 15861.18 349.16 o 4 2 1 1274.91 1283.40 23.18 o 5 2 1 1005.43 1059.02 20.61 o 6 2 1 2489.61 2715.75 105.37 o 7 2 1 39.48 64.26 18.34 o 8 2 1 971.29 1060.10 88.61 o -8 3 1 57.86 107.01 18.94 o -7 3 1 4537.61 4964.42 248.50 o -6 3 1 2482.56 2626.07 114.48 o -5 3 1 135.08 166.77 15.01 o -4 3 1 22942.19 24514.07 808.14 o -3 3 1 2084.13 2172.15 65.17 o -2 3 1 1780.58 1795.27 83.27 o -1 3 1 27973.80 27922.20 843.25 o 0 3 1 13693.25 12161.94 200.71 o 1 3 1 25452.71 23697.18 412.88 o 2 3 1 7602.92 7798.57 157.31 o 3 3 1 1816.86 2088.16 54.51 o 4 3 1 10610.23 11001.29 287.42 o 5 3 1 4416.28 4500.90 121.07 o 6 3 1 964.03 953.39 54.51 o 7 3 1 6616.19 7404.08 561.97 o 8 3 1 1054.32 1231.90 119.90 o -9 4 1 733.15 865.06 80.55 o -8 4 1 6563.93 7189.91 332.54 o -7 4 1 936.95 952.63 39.26 o -6 4 1 5255.95 5383.27 181.48 o -5 4 1 11996.50 12332.86 354.35 o -4 4 1 23.59 65.52 12.81 o -3 4 1 10832.90 10920.35 315.50 o -2 4 1 24737.40 24709.45 722.16 o -1 4 1 17850.15 17910.46 634.40 o 0 4 1 14691.34 12916.73 203.91 o 1 4 1 16116.79 14703.00 218.92 o 2 4 1 8155.75 8660.33 139.50 o 3 4 1 16300.07 16665.63 347.90 o 4 4 1 1785.22 1668.19 44.76 o 5 4 1 4280.71 4458.37 90.07 o 6 4 1 4888.27 5328.02 164.45 o 7 4 1 586.79 778.29 64.47 o -9 5 1 2216.18 2502.71 179.18 o -7 5 1 5556.93 5912.56 256.89 o -6 5 1 4101.88 4343.93 194.01 o -5 5 1 2096.98 2129.20 57.36 o -4 5 1 14295.97 14596.96 430.75 o -3 5 1 4804.95 4888.32 155.46 o -2 5 1 12789.69 13072.71 396.32 o -1 5 1 45396.85 43603.86 1053.48 o 0 5 1 1758.01 1638.71 28.32 o 1 5 1 13981.43 12672.27 198.44 o 2 5 1 26014.15 25707.52 596.34 o 3 5 1 77.75 87.26 3.38 o 4 5 1 11132.20 11570.30 271.51 o 5 5 1 6377.37 6499.39 137.27 o 6 5 1 5.41 16.74 6.72 o 7 5 1 4702.87 5239.26 229.81 o -9 6 1 768.72 719.34 51.13 o -8 6 1 2274.14 2193.92 222.54 o -7 6 1 131.92 181.35 20.94 o -6 6 1 1349.75 1398.99 78.34 o -5 6 1 9181.20 8790.46 183.31 o -4 6 1 49.48 89.64 5.27 o -3 6 1 7191.97 7236.86 221.70 o -2 6 1 6401.93 6191.22 167.18 o -1 6 1 613.74 581.45 9.72 o 0 6 1 20782.48 17857.51 296.68 o 1 6 1 12352.08 11146.27 244.77 o 2 6 1 5749.93 5688.06 128.43 o 3 6 1 11207.87 11597.05 247.97 o 4 6 1 2945.04 2825.85 43.18 o 5 6 1 5318.08 5397.23 148.26 o 6 6 1 9277.53 10094.36 359.21 o 7 6 1 154.99 191.01 19.33 o 8 6 1 1508.37 1663.84 146.34 o -9 7 1 614.00 659.66 57.99 o -8 7 1 235.83 233.83 18.96 o -7 7 1 6473.07 6975.78 230.73 o -6 7 1 3324.68 3428.65 160.76 o -5 7 1 1053.39 977.81 38.36 o -4 7 1 9381.31 9356.17 224.36 o -3 7 1 4730.14 4824.50 135.64 o -2 7 1 2647.71 2678.56 54.23 o -1 7 1 13710.70 13160.97 201.54 o 0 7 1 1710.10 1533.00 26.08 o 1 7 1 2660.28 2317.86 38.40 o 2 7 1 2930.55 2646.89 66.01 o 3 7 1 17.24 14.88 4.03 o 4 7 1 3094.70 3098.52 76.89 o 5 7 1 291.40 273.89 10.88 o 6 7 1 973.65 984.03 39.70 o 8 7 1 574.29 584.49 42.01 o -9 8 1 136.73 93.72 21.61 o -8 8 1 1165.95 1128.09 57.14 o -7 8 1 425.94 505.33 45.76 o -6 8 1 614.14 601.39 18.84 o -5 8 1 519.41 509.48 27.62 o -4 8 1 998.93 985.73 19.09 o -3 8 1 3249.73 3317.96 88.96 o -2 8 1 419.05 330.51 7.45 o -1 8 1 110.87 106.42 3.56 o 0 8 1 4233.81 3911.53 59.93 o 1 8 1 806.75 722.10 12.99 o 2 8 1 212.05 264.24 9.28 o 3 8 1 3702.85 3672.70 73.82 o 4 8 1 180.05 167.75 6.43 o 5 8 1 9.14 7.51 5.68 o 6 8 1 227.68 226.32 39.56 o 8 8 1 232.40 230.89 26.01 o -9 9 1 18.92 0.00 19.19 o -7 9 1 811.39 747.01 26.77 o -6 9 1 20.86 29.05 10.24 o -5 9 1 385.03 382.82 11.82 o -4 9 1 7.02 14.46 4.86 o -3 9 1 63.24 66.38 3.81 o -2 9 1 6.61 11.34 3.21 o -1 9 1 147.80 139.69 6.59 o 0 9 1 34.54 34.82 3.37 o 1 9 1 1246.68 1204.28 23.43 o 2 9 1 551.79 606.31 11.53 o 3 9 1 104.99 101.85 5.58 o 4 9 1 291.73 282.17 10.40 o 5 9 1 2421.86 2428.34 88.98 o 6 9 1 0.95 0.00 8.06 o 8 9 1 122.04 124.19 27.97 o -9 10 1 86.48 107.54 35.85 o -7 10 1 573.85 533.51 21.08 o -6 10 1 212.18 195.40 10.21 o -5 10 1 1060.91 1015.18 38.62 o -4 10 1 867.55 911.56 22.43 o -3 10 1 183.06 128.49 6.80 o -2 10 1 69.42 78.25 4.96 o -1 10 1 175.21 166.19 5.63 o 0 10 1 4991.28 4810.53 68.57 o 1 10 1 1037.85 1002.78 17.52 o 2 10 1 2.49 12.40 3.45 o 3 10 1 963.80 957.10 23.38 o 4 10 1 266.21 243.40 10.93 o 5 10 1 330.58 321.11 19.93 o 6 10 1 745.10 714.38 38.95 o 7 10 1 6.53 -4.54 12.88 o 8 10 1 156.17 184.53 28.95 o -9 11 1 243.65 256.47 36.86 o -7 11 1 591.35 579.32 39.37 o -6 11 1 111.29 110.36 10.20 o -5 11 1 1165.51 1124.06 50.94 o -4 11 1 3135.99 3095.04 88.17 o -3 11 1 938.39 878.02 23.67 o -2 11 1 3063.66 3017.88 56.95 o -1 11 1 4552.08 4309.74 62.41 o 0 11 1 49.23 36.59 3.53 o 1 11 1 1485.13 1217.90 21.17 o 2 11 1 3688.29 3493.17 69.80 o 3 11 1 626.12 565.81 15.64 o 4 11 1 3399.60 3321.22 73.80 o 5 11 1 1179.24 1135.95 36.58 o 6 11 1 348.91 339.57 25.98 o 7 11 1 1619.38 1814.40 79.63 o 8 11 1 345.02 331.91 41.25 o -8 12 1 2075.89 1991.85 100.60 o -7 12 1 904.37 825.10 65.37 o -6 12 1 692.93 675.36 26.17 o -5 12 1 5854.98 6048.00 206.67 o -4 12 1 63.10 76.06 7.81 o -3 12 1 3690.77 3600.73 114.60 o -2 12 1 8962.33 8956.48 170.43 o -1 12 1 475.11 409.11 12.15 o 0 12 1 8087.43 7369.46 115.52 o 1 12 1 5189.87 4755.28 81.92 o 2 12 1 4283.03 4284.26 98.45 o 3 12 1 7141.44 6786.36 152.20 o 4 12 1 3808.76 3738.85 199.80 o 5 12 1 1068.47 1028.62 34.97 o 6 12 1 3558.39 3754.82 142.68 o 7 12 1 89.42 106.95 18.41 o 8 12 1 244.33 249.55 37.11 o -8 13 1 16.57 36.53 19.53 o -7 13 1 4355.23 4355.85 172.29 o -6 13 1 851.56 817.97 30.82 o -5 13 1 562.67 549.25 38.10 o -4 13 1 8610.55 8295.17 290.72 o -3 13 1 2264.72 2104.97 96.65 o -2 13 1 5051.07 5095.18 105.86 o -1 13 1 9274.75 8839.96 159.53 o 0 13 1 322.49 258.17 16.86 o 1 13 1 4769.77 4223.68 81.71 o 2 13 1 6308.61 5951.40 125.29 o 3 13 1 32.67 26.71 5.37 o 4 13 1 5508.80 5359.48 289.46 o 5 13 1 410.52 419.54 16.53 o 6 13 1 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