#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180894 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103445.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_2103445_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 113.961 _cell_angle_gamma 90.000 _cell_length_a 10.1401 _cell_length_b 13.7454 _cell_length_c 9.7829 _exptl_crystal_F_000 679.91 _reflns_d_resolution_high 0.7698 _cod_data_source_file na0138IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01src951 "FP9" P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.67 _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 6279.22 5447.00 221.06 o 3 0 0 47243.23 41415.69 1666.55 o 4 0 0 2575.23 2477.59 108.70 o 5 0 0 575.88 547.16 53.31 o 6 0 0 374.86 451.75 52.78 o 7 0 0 2280.78 2404.52 131.65 o 8 0 0 1687.72 1766.79 120.61 o 9 0 0 3361.57 3680.26 221.04 o 10 0 0 2858.22 3182.99 298.37 o 11 0 0 2020.31 2228.31 257.44 o 12 0 0 2276.85 2693.30 397.42 o 2 1 0 59.81 112.13 26.46 o 3 1 0 50462.52 44027.42 1283.22 o 4 1 0 9407.88 7904.74 222.06 o 5 1 0 8545.47 7258.99 285.13 o 6 1 0 15370.31 14753.58 406.59 o 7 1 0 8579.98 8413.98 240.23 o 8 1 0 4389.86 4379.05 156.18 o 9 1 0 2964.58 3117.50 139.05 o 10 1 0 503.09 649.36 104.08 o 11 1 0 138.71 109.06 102.86 o 12 1 0 70.52 146.52 183.09 o 0 2 0 36658.50 14462.57 1885.86 o 1 2 0 17965.02 17222.17 525.66 o 2 2 0 32778.82 29783.37 974.93 o 3 2 0 3487.37 2952.17 90.05 o 4 2 0 6163.86 5507.38 186.47 o 5 2 0 3921.46 3850.27 147.07 o 6 2 0 1061.12 998.43 43.37 o 7 2 0 1103.54 930.45 85.47 o 8 2 0 1779.40 1662.31 76.33 o 9 2 0 3873.11 3885.94 178.93 o 10 2 0 2984.31 2994.08 300.79 o 11 2 0 1821.87 2126.35 299.34 o 1 3 0 4622.27 4920.14 155.18 o 2 3 0 3368.21 3325.38 98.08 o 3 3 0 18985.68 17543.56 489.50 o 4 3 0 15714.32 14926.17 516.29 o 5 3 0 19986.61 18909.20 492.13 o 6 3 0 8260.56 7854.35 249.03 o 7 3 0 10192.66 10197.39 427.37 o 8 3 0 5977.34 6190.25 210.54 o 9 3 0 1607.98 1708.46 109.90 o 10 3 0 614.58 574.83 84.18 o 11 3 0 141.36 111.89 149.18 o 0 4 0 53024.00 56552.16 3587.91 o 1 4 0 18537.91 18905.11 589.62 o 2 4 0 19645.97 19355.23 691.01 o 3 4 0 6214.19 5757.63 151.84 o 4 4 0 3965.85 3817.22 127.55 o 5 4 0 911.44 867.24 35.58 o 6 4 0 119.37 113.90 19.58 o 7 4 0 784.06 742.53 55.68 o 8 4 0 1894.29 1878.09 86.17 o 9 4 0 1352.06 1326.89 94.11 o 10 4 0 2506.48 2825.19 222.78 o 11 4 0 2996.65 3419.84 447.31 o 1 5 0 2781.30 2919.77 88.96 o 2 5 0 4457.85 4730.11 181.37 o 3 5 0 17131.60 17714.74 618.76 o 4 5 0 8432.29 8023.74 262.17 o 5 5 0 14539.07 14719.93 387.79 o 6 5 0 7422.03 7365.01 233.66 o 7 5 0 4941.46 5014.78 155.75 o 8 5 0 4188.92 4388.91 173.58 o 9 5 0 1061.11 889.24 78.53 o 10 5 0 48.38 69.34 61.25 o 11 5 0 63.84 74.11 148.21 o 0 6 0 19877.57 20647.02 989.19 o 1 6 0 7898.15 8432.23 303.07 o 2 6 0 22818.53 24646.34 672.94 o 3 6 0 9447.40 10155.80 311.75 o 4 6 0 1892.47 1767.31 81.27 o 5 6 0 1999.64 1882.72 70.66 o 6 6 0 13.77 17.68 22.23 o 7 6 0 541.19 466.45 41.80 o 8 6 0 1351.46 1296.64 83.30 o 9 6 0 1997.32 1960.35 133.83 o 10 6 0 2232.03 2352.79 331.55 o 11 6 0 2438.97 2883.17 407.59 o 1 7 0 9073.25 10567.08 296.28 o 2 7 0 961.38 1004.63 75.28 o 3 7 0 8516.92 8917.47 243.02 o 4 7 0 8522.88 9031.21 241.02 o 5 7 0 9162.75 9197.49 587.36 o 6 7 0 9100.58 9129.86 308.70 o 7 7 0 5128.00 5361.28 199.95 o 8 7 0 1993.67 1970.59 111.33 o 9 7 0 1200.09 1141.63 138.03 o 10 7 0 303.70 147.00 147.00 o 11 7 0 40.61 -37.05 184.78 o 0 8 0 15443.64 16663.88 686.55 o 1 8 0 6950.16 7156.25 198.76 o 2 8 0 9727.40 10397.19 267.00 o 3 8 0 4705.74 5054.21 179.60 o 4 8 0 730.86 697.75 39.90 o 5 8 0 43.67 33.85 50.86 o 6 8 0 111.36 142.92 22.77 o 7 8 0 259.99 274.15 39.70 o 8 8 0 694.12 676.92 67.73 o 9 8 0 1584.48 1602.25 125.03 o 10 8 0 1438.08 1361.78 257.92 o 1 9 0 311.15 344.21 35.01 o 2 9 0 3893.22 4311.09 121.46 o 3 9 0 4624.39 4943.86 175.72 o 4 9 0 2739.32 2906.80 93.97 o 5 9 0 7069.44 7536.82 263.77 o 6 9 0 4861.38 4963.93 189.00 o 7 9 0 3433.47 3542.95 189.92 o 8 9 0 2256.45 2248.44 165.42 o 9 9 0 737.32 791.98 170.37 o 10 9 0 347.48 331.79 184.30 o 0 10 0 6014.65 6323.03 240.28 o 1 10 0 7546.35 8083.91 215.23 o 2 10 0 8903.66 9952.50 341.41 o 3 10 0 3273.76 3543.24 114.17 o 4 10 0 1659.29 1780.52 76.36 o 5 10 0 162.18 126.15 26.17 o 6 10 0 101.40 100.85 50.51 o 7 10 0 151.42 182.53 41.18 o 8 10 0 962.13 837.17 105.36 o 9 10 0 1809.08 1618.01 257.68 o 1 11 0 1028.58 1076.25 51.25 o 2 11 0 1070.26 1139.35 85.43 o 3 11 0 1224.58 1402.71 62.74 o 4 11 0 1776.28 1842.81 83.44 o 5 11 0 3877.88 4478.31 163.13 o 6 11 0 3522.35 3365.43 232.65 o 7 11 0 1383.41 1233.41 139.96 o 8 11 0 839.41 913.99 182.85 o 9 11 0 720.23 220.63 220.63 o 0 12 0 5236.05 5617.95 254.53 o 1 12 0 4569.86 5039.23 173.53 o 2 12 0 4126.51 4286.06 173.91 o 3 12 0 2068.93 2087.46 95.97 o 4 12 0 220.51 268.98 40.02 o 5 12 0 5.48 22.02 37.14 o 6 12 0 0.13 -20.88 57.65 o 7 12 0 96.41 225.53 88.64 o 8 12 0 755.13 692.88 218.93 o 1 13 0 135.40 144.58 34.05 o 2 13 0 1295.11 1360.66 75.55 o 3 13 0 1177.32 1319.28 77.89 o 4 13 0 2078.79 2019.72 103.15 o 5 13 0 2573.35 2581.45 198.27 o 6 13 0 1290.19 1138.16 212.63 o 7 13 0 1592.96 1729.41 288.44 o 8 13 0 969.30 871.85 217.96 o 0 14 0 762.24 860.14 88.10 o 1 14 0 2438.73 2461.88 180.65 o 2 14 0 1404.93 1378.18 88.94 o 3 14 0 342.90 293.30 57.56 o 4 14 0 911.69 890.92 109.59 o 5 14 0 109.73 35.12 105.59 o 7 14 0 58.66 35.84 215.06 o 1 15 0 46.27 60.51 44.39 o 2 15 0 724.01 698.51 71.53 o 3 15 0 515.89 555.73 97.95 o 4 15 0 1151.75 1097.05 147.70 o 5 15 0 1478.90 1335.39 246.30 o 6 15 0 875.54 849.81 212.63 o 0 16 0 1340.32 1111.88 131.73 o 1 16 0 1503.56 1264.75 135.94 o 2 16 0 802.42 725.53 95.11 o 3 16 0 530.89 347.53 139.01 o 4 16 0 155.64 34.87 139.50 o 5 16 0 11.35 70.23 175.34 o 1 17 0 20.08 289.16 108.46 o 2 17 0 322.72 590.92 173.89 o 3 17 0 612.98 627.01 174.37 o -12 1 1 6.46 90.44 76.75 o -11 1 1 43.46 73.36 77.80 o -10 1 1 19.52 24.55 42.59 o -9 1 1 1.41 -27.87 27.87 o -8 1 1 49.29 52.67 20.66 o -7 1 1 3.07 -18.39 18.39 o -6 1 1 62.45 36.85 18.45 o -5 1 1 583.37 605.56 23.79 o -4 1 1 103.65 124.90 21.27 o -3 1 1 736.43 734.46 52.92 o -2 1 1 4177.30 4032.80 242.60 o 1 1 1 343.23 334.45 18.56 o 2 1 1 12890.14 11793.83 339.38 o 3 1 1 804.35 780.63 29.78 o 4 1 1 181.86 186.39 19.07 o 5 1 1 2006.25 1999.99 64.39 o 6 1 1 310.96 267.10 53.13 o 7 1 1 53.73 55.20 23.23 o 8 1 1 96.70 46.43 39.35 o 9 1 1 3.89 80.87 60.91 o 10 1 1 15.21 -72.91 77.28 o 11 1 1 40.18 -36.81 147.00 o -12 2 1 0.09 409.77 149.18 o -11 2 1 19.16 -74.83 112.13 o -10 2 1 23.02 0.04 42.29 o -9 2 1 30.76 24.08 36.81 o -8 2 1 77.12 52.33 20.33 o -7 2 1 13.79 45.70 26.32 o -6 2 1 175.64 175.06 18.31 o -5 2 1 844.05 787.29 42.31 o -4 2 1 20.41 17.74 25.09 o -3 2 1 1364.01 1390.73 94.10 o -2 2 1 504.04 501.22 28.32 o -1 2 1 1033.44 1031.24 44.88 o 0 2 1 1721.96 1816.62 55.68 o 1 2 1 455.65 454.72 23.21 o 2 2 1 0.47 27.31 18.19 o 3 2 1 147.59 160.64 18.69 o 4 2 1 1618.58 1522.57 64.25 o 5 2 1 198.77 242.94 26.54 o 6 2 1 426.66 402.55 36.79 o 7 2 1 609.04 580.91 42.72 o 8 2 1 38.98 7.20 32.77 o 9 2 1 70.90 112.61 75.08 o 10 2 1 5.97 42.72 58.78 o 11 2 1 29.32 37.05 148.21 o -12 3 1 11.77 -74.59 149.43 o -11 3 1 93.79 37.30 111.89 o -10 3 1 295.95 209.89 46.10 o -9 3 1 89.29 81.26 36.10 o -8 3 1 7.46 6.05 22.76 o -7 3 1 490.07 462.04 52.56 o -6 3 1 5.06 17.94 18.00 o -5 3 1 3.66 35.72 35.60 o -4 3 1 594.46 588.40 49.35 o -3 3 1 586.13 605.38 34.43 o -1 3 1 452.75 520.35 17.15 o 0 3 1 61.35 96.62 22.77 o 1 3 1 839.58 829.35 33.81 o 2 3 1 1337.05 1230.26 37.88 o 3 3 1 121.92 125.39 21.28 o 4 3 1 22.57 18.20 18.19 o 5 3 1 410.87 421.99 27.86 o 6 3 1 93.55 82.30 44.97 o 7 3 1 657.42 568.05 41.99 o 8 3 1 242.44 311.28 38.58 o 9 3 1 20.38 5.02 51.14 o 10 3 1 162.04 205.17 83.49 o 11 3 1 19.00 0.00 148.70 o -12 4 1 5.77 -37.30 186.48 o -11 4 1 18.51 111.40 111.40 o -10 4 1 118.79 147.73 73.87 o -9 4 1 1.58 -11.96 36.14 o -8 4 1 4.90 -8.96 17.91 o -7 4 1 212.83 139.06 30.09 o -6 4 1 538.45 523.32 27.43 o -5 4 1 48.27 34.58 19.95 o -4 4 1 163.51 209.52 17.32 o -3 4 1 210.95 247.55 40.25 o -2 4 1 807.41 900.84 34.51 o -1 4 1 13.28 33.54 23.72 o 0 4 1 1397.10 1437.18 50.79 o 1 4 1 193.44 217.44 24.99 o 2 4 1 1852.40 1814.50 57.88 o 3 4 1 837.01 779.91 40.58 o 4 4 1 1210.07 1224.95 60.37 o 5 4 1 638.83 583.61 35.78 o 6 4 1 8.14 -5.10 19.68 o 7 4 1 349.54 331.15 51.28 o 8 4 1 574.39 556.22 61.39 o 9 4 1 219.05 153.16 115.64 o 10 4 1 102.40 98.97 164.80 o 11 4 1 58.67 185.51 185.51 o -11 5 1 41.73 -37.05 148.21 o -10 5 1 65.84 22.63 49.63 o -9 5 1 238.64 217.10 46.23 o -8 5 1 292.85 236.65 29.05 o -7 5 1 290.56 252.92 22.49 o -6 5 1 11.37 -18.11 18.11 o -5 5 1 34.40 69.73 19.27 o -4 5 1 1031.87 959.89 50.93 o -3 5 1 2774.75 3064.85 110.60 o -2 5 1 491.82 514.16 17.28 o -1 5 1 2845.71 3158.79 89.65 o 0 5 1 117.66 103.75 16.84 o 1 5 1 549.08 516.78 18.63 o 2 5 1 134.01 128.99 16.89 o 3 5 1 380.62 387.57 21.03 o 4 5 1 2694.22 2649.34 100.57 o 5 5 1 10.36 17.54 31.15 o 6 5 1 533.78 527.91 41.33 o 7 5 1 58.80 79.47 35.33 o 8 5 1 2.69 -44.81 44.81 o 9 5 1 221.50 147.68 59.09 o 10 5 1 35.10 73.87 73.87 o 11 5 1 317.49 185.03 185.03 o -11 6 1 0.19 185.03 185.03 o -10 6 1 352.25 264.81 68.10 o -9 6 1 43.21 87.62 24.30 o -8 6 1 317.10 317.58 30.75 o -7 6 1 813.84 789.85 42.21 o -6 6 1 421.41 395.59 29.39 o -5 6 1 2156.19 2114.28 64.70 o -4 6 1 227.43 203.47 21.06 o -3 6 1 6.19 22.82 21.59 o -2 6 1 2433.38 2830.64 76.89 o -1 6 1 9.43 -8.50 17.01 o 0 6 1 2912.55 3347.75 99.93 o 1 6 1 2731.67 3136.13 90.36 o 2 6 1 1450.40 1419.09 51.15 o 3 6 1 2122.17 2333.81 108.19 o 4 6 1 21.67 29.66 19.10 o 5 6 1 172.86 153.97 30.95 o 6 6 1 667.70 747.91 63.85 o 7 6 1 476.76 456.46 50.51 o 8 6 1 295.44 273.41 50.90 o 9 6 1 9.48 -57.42 57.42 o 10 6 1 1.61 0.00 147.00 o -11 7 1 230.78 37.05 148.21 o -10 7 1 335.95 368.84 147.49 o -9 7 1 59.70 73.20 51.33 o -8 7 1 90.08 65.00 36.45 o -7 7 1 221.31 191.98 43.76 o -6 7 1 6.74 -22.02 22.02 o -5 7 1 4.64 5.74 21.65 o -4 7 1 415.76 417.74 25.47 o -3 7 1 601.76 663.37 34.33 o -2 7 1 152.77 163.12 19.47 o -1 7 1 1159.62 1200.23 40.71 o 0 7 1 1048.49 1134.98 34.18 o 1 7 1 3407.65 3690.44 133.85 o 2 7 1 687.80 641.40 34.06 o 3 7 1 15.61 8.56 17.10 o 4 7 1 516.46 544.24 37.22 o 5 7 1 106.04 130.50 22.13 o 6 7 1 427.02 440.98 38.36 o 7 7 1 689.50 698.10 56.82 o 8 7 1 148.36 147.63 51.46 o 9 7 1 204.13 109.71 146.28 o 10 7 1 132.51 256.95 183.57 o -11 8 1 67.05 222.56 148.46 o -10 8 1 458.23 406.38 147.73 o -9 8 1 5.69 45.64 56.37 o -8 8 1 835.89 813.09 64.47 o -7 8 1 1811.33 1881.64 90.29 o -6 8 1 523.74 428.81 35.30 o -5 8 1 435.12 507.51 35.52 o -4 8 1 133.54 159.91 24.15 o -3 8 1 919.18 1097.15 52.36 o -2 8 1 0.35 -8.48 17.20 o -1 8 1 237.14 252.63 24.36 o 0 8 1 274.49 292.82 17.02 o 1 8 1 184.33 216.76 17.34 o 2 8 1 983.46 1009.82 68.58 o 3 8 1 12.69 11.28 19.52 o 4 8 1 2280.75 2417.47 139.01 o 5 8 1 411.66 412.35 35.33 o 6 8 1 11.73 50.19 40.30 o 7 8 1 435.32 489.96 66.98 o 8 8 1 258.88 222.20 52.02 o 9 8 1 58.76 0.00 109.71 o 10 8 1 7.53 73.38 110.19 o -10 9 1 280.53 110.92 110.92 o -9 9 1 84.62 76.45 92.03 o -8 9 1 147.02 153.35 46.01 o -7 9 1 12.80 -2.07 23.13 o -6 9 1 479.40 495.89 52.33 o -5 9 1 402.46 412.88 53.76 o -4 9 1 925.94 948.18 45.27 o -3 9 1 753.80 849.54 37.19 o -2 9 1 983.87 1113.92 76.94 o -1 9 1 3363.43 3707.98 165.55 o 0 9 1 2024.08 2207.41 79.87 o 1 9 1 1138.92 1199.68 51.25 o 2 9 1 990.07 1013.64 51.33 o 3 9 1 584.35 655.78 39.91 o 4 9 1 188.64 208.46 37.12 o 5 9 1 0.39 -28.01 28.01 o 6 9 1 163.71 88.94 41.71 o 7 9 1 277.21 173.26 51.56 o 8 9 1 345.03 228.49 85.10 o 9 9 1 161.55 183.09 183.09 o -10 10 1 163.08 -37.05 148.21 o -9 10 1 42.23 -73.62 147.25 o -8 10 1 774.02 673.39 73.04 o -7 10 1 870.64 847.01 62.53 o -6 10 1 145.12 160.42 45.63 o -5 10 1 446.92 471.90 44.04 o -4 10 1 976.69 980.80 47.23 o -3 10 1 456.75 463.48 36.86 o -2 10 1 206.80 227.17 24.12 o -1 10 1 0.09 -8.43 22.14 o 0 10 1 251.56 271.53 34.01 o 1 10 1 105.22 125.38 30.45 o 2 10 1 1544.75 1714.90 88.30 o 3 10 1 430.14 511.29 51.13 o 4 10 1 419.11 437.93 57.07 o 5 10 1 1093.71 1071.17 66.96 o 6 10 1 891.34 724.22 73.40 o 7 10 1 13.57 -12.03 44.51 o 8 10 1 308.27 292.80 109.71 o 9 10 1 214.50 -183.33 183.33 o -9 11 1 22.09 36.81 110.19 o -8 11 1 0.33 7.38 62.81 o -7 11 1 12.64 -46.17 46.17 o -6 11 1 75.32 17.50 35.12 o -5 11 1 1138.32 1048.30 62.36 o -4 11 1 517.03 530.24 41.58 o -3 11 1 166.22 147.79 22.87 o -2 11 1 572.86 614.50 55.59 o -1 11 1 1970.75 2135.56 94.59 o 0 11 1 965.12 1085.25 54.29 o 1 11 1 1121.59 1309.48 111.79 o 2 11 1 1528.90 1607.91 85.96 o 3 11 1 45.98 17.49 36.12 o 4 11 1 2.03 19.93 27.74 o 5 11 1 2.57 8.78 35.10 o 6 11 1 48.56 30.95 45.02 o 7 11 1 400.66 310.68 83.73 o 8 11 1 105.79 146.28 146.28 o 9 11 1 423.44 513.91 256.95 o -9 12 1 75.68 -73.38 109.95 o -7 12 1 349.45 385.48 94.98 o -6 12 1 615.29 722.93 56.23 o -5 12 1 1247.70 1147.02 104.02 o -4 12 1 128.56 157.37 36.59 o -3 12 1 1661.47 1626.98 76.76 o -2 12 1 447.78 483.62 43.70 o -1 12 1 0.10 42.52 36.29 o 0 12 1 129.80 54.33 25.69 o 1 12 1 33.50 6.76 29.64 o 2 12 1 326.09 403.11 57.50 o 3 12 1 518.27 587.21 63.30 o 4 12 1 2091.72 2248.45 119.58 o 5 12 1 686.95 764.75 94.52 o 6 12 1 526.48 475.99 83.46 o 7 12 1 274.25 145.79 145.79 o 8 12 1 165.11 219.42 182.85 o -8 13 1 439.61 468.62 144.34 o -6 13 1 1.29 -105.11 139.98 o -5 13 1 304.69 193.03 48.84 o -4 13 1 600.03 596.63 57.45 o -3 13 1 1926.15 1837.15 92.70 o -2 13 1 1000.46 1046.81 62.67 o -1 13 1 185.86 273.42 40.29 o 0 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