#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/48/2014896.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_2014896_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Supramolecular structures of four isomorphous anilinium 2-carboxy-4-nitrobenzoate salts: 4-X-C~6~H~4~NH~3~^+^·C~8~H~4~NO~6~^{-^} (X = H, Cl, Br and I) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o276 _journal_page_last o280 _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 97.202 _cell_angle_gamma 90.000 _cell_length_a 12.7725 _cell_length_b 7.5825 _cell_length_c 29.5950 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file sk1823IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' GRA 20' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.48 _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 2 0 0 2745.38 3031.53 100.08 o 6 0 0 5311.63 5021.82 261.89 o 8 0 0 7700.09 7601.48 349.75 o 10 0 0 6340.09 6510.22 360.32 o 12 0 0 35.41 2040.91 517.42 o 14 0 0 71.78 1213.63 257.92 o 1 1 0 3186.54 3668.54 112.37 o 3 1 0 0.04 632.33 181.61 o 5 1 0 1163.69 1839.95 59.85 o 7 1 0 928.24 1069.76 64.59 o 9 1 0 640.05 734.21 64.39 o 11 1 0 7221.03 7137.63 600.51 o 13 1 0 368.76 384.39 89.00 o 0 2 0 1917.02 2246.58 75.15 o 2 2 0 3559.42 3650.99 58.93 o 4 2 0 136.95 126.45 10.43 o 6 2 0 9.72 81.55 18.50 o 8 2 0 588.72 516.85 38.94 o 10 2 0 1497.31 1341.20 105.09 o 12 2 0 133.26 130.17 39.32 o 14 2 0 1787.58 1082.31 143.69 o 1 3 0 1834.06 1894.34 39.10 o 3 3 0 1292.99 1443.54 35.87 o 5 3 0 8886.78 8293.94 205.82 o 7 3 0 1454.01 1736.76 57.63 o 9 3 0 2463.12 2345.82 152.25 o 11 3 0 75.73 17.88 78.88 o 13 3 0 27.43 211.91 110.16 o 0 4 0 1284.58 1454.89 48.83 o 2 4 0 25.92 150.50 12.73 o 4 4 0 5530.09 5628.89 149.05 o 6 4 0 1398.27 1351.06 41.44 o 8 4 0 2552.34 2875.89 116.83 o 10 4 0 1729.96 1972.81 161.83 o 12 4 0 2.81 93.73 83.48 o 1 5 0 699.84 648.69 24.70 o 3 5 0 126.90 132.14 10.19 o 5 5 0 2637.64 2691.97 92.97 o 7 5 0 713.43 882.01 47.98 o 9 5 0 517.65 521.00 51.10 o 11 5 0 178.95 257.03 75.56 o 0 6 0 31.76 16.60 16.83 o 2 6 0 271.40 267.02 25.62 o 4 6 0 1.61 13.88 23.32 o 6 6 0 325.82 469.59 128.11 o 8 6 0 12.52 0.00 40.22 o 10 6 0 48.97 212.25 66.49 o 1 7 0 136.89 116.03 40.80 o 3 7 0 731.98 567.77 103.33 o 5 7 0 745.11 840.32 79.09 o 7 7 0 34.45 215.84 66.31 o 9 7 0 197.73 130.56 55.02 o 0 8 0 111.25 78.88 53.77 o 2 8 0 66.07 78.58 38.53 o 4 8 0 50.36 128.70 51.37 o 6 8 0 22.24 121.74 55.97 o -13 1 1 1038.68 1290.14 174.71 o -11 1 1 12812.34 11593.99 2046.63 o -9 1 1 50.28 47.84 19.15 o -7 1 1 26882.18 26013.58 775.86 o -5 1 1 4651.38 3857.36 119.83 o -3 1 1 32214.62 32753.81 761.16 o -1 1 1 7147.40 7146.86 164.26 o 1 1 1 5152.77 4684.30 100.45 o 3 1 1 39130.13 40278.44 870.96 o 5 1 1 15783.03 15931.96 459.89 o 7 1 1 104.45 175.24 23.26 o 9 1 1 57.43 59.90 21.89 o 11 1 1 1284.20 1306.31 114.74 o -12 2 1 73.39 166.22 40.69 o -10 2 1 6416.16 6046.29 331.64 o -8 2 1 25.49 45.51 15.42 o -6 2 1 15778.11 15571.88 420.37 o -4 2 1 115.06 97.82 9.70 o -2 2 1 6301.69 5929.12 103.08 o 0 2 1 5933.83 6500.70 120.28 o 2 2 1 21791.33 20538.96 377.96 o 4 2 1 175.05 166.92 12.46 o 6 2 1 11726.48 11127.39 301.26 o 8 2 1 303.89 286.82 29.10 o 10 2 1 7413.97 7053.83 282.18 o 12 2 1 158.82 128.01 40.39 o 14 2 1 6637.13 5163.20 495.73 o -13 3 1 477.80 517.54 82.00 o -11 3 1 556.22 505.64 51.84 o -9 3 1 253.07 233.75 32.20 o -7 3 1 344.96 289.46 28.65 o -5 3 1 3198.30 2922.47 74.82 o -3 3 1 431.83 393.77 14.68 o -1 3 1 3667.87 3171.34 63.90 o 1 3 1 10.13 97.37 44.50 o 3 3 1 135.60 160.78 13.43 o 5 3 1 6446.25 6817.37 177.29 o 7 3 1 680.32 674.43 32.53 o 9 3 1 3317.29 3404.65 122.77 o 11 3 1 1.50 0.00 37.16 o 13 3 1 1205.30 1063.64 138.95 o -12 4 1 683.54 910.62 119.50 o -10 4 1 418.72 427.67 51.82 o -8 4 1 963.49 905.89 55.90 o -6 4 1 45.69 45.39 12.50 o -4 4 1 1288.64 1768.51 70.87 o -2 4 1 2901.88 2585.17 66.56 o 0 4 1 530.98 912.71 23.11 o 2 4 1 2812.85 2308.53 63.93 o 4 4 1 2.45 72.61 20.61 o 6 4 1 1216.71 1126.43 48.38 o 8 4 1 687.54 769.68 53.62 o 10 4 1 161.10 214.87 40.16 o 12 4 1 323.35 255.16 102.01 o -11 5 1 21.75 17.63 56.01 o -9 5 1 132.37 191.29 30.79 o -7 5 1 308.92 409.48 40.09 o -5 5 1 1885.31 2183.36 77.88 o -3 5 1 0.37 6.50 9.60 o -1 5 1 3033.34 3168.86 87.87 o 1 5 1 75.34 91.10 15.15 o 3 5 1 302.17 361.07 25.42 o 5 5 1 1795.51 1638.66 58.33 o 7 5 1 576.81 616.11 36.52 o 9 5 1 5.11 40.74 25.35 o 11 5 1 61.16 84.11 56.23 o -10 6 1 0.71 28.09 54.60 o -8 6 1 1085.34 1108.47 99.76 o -6 6 1 24.56 45.27 45.46 o -4 6 1 2059.57 1962.15 72.16 o -2 6 1 8.20 0.00 21.75 o 0 6 1 335.59 285.18 24.84 o 2 6 1 6894.71 5996.08 246.64 o 4 6 1 132.70 64.53 51.74 o 6 6 1 2866.89 2831.71 165.90 o 8 6 1 22.62 0.00 80.85 o 10 6 1 16.54 13.02 89.00 o -9 7 1 217.48 230.59 69.70 o -7 7 1 41.44 16.61 40.08 o -5 7 1 55.16 58.50 49.14 o -3 7 1 919.62 1116.25 90.58 o -1 7 1 307.90 344.69 73.09 o 3 7 1 702.23 320.63 77.96 o 5 7 1 3.21 170.13 40.26 o 7 7 1 2866.30 2587.70 165.13 o 9 7 1 11.97 50.00 71.88 o -6 8 1 125.94 165.09 46.66 o -4 8 1 2302.48 2206.23 136.29 o -2 8 1 9.52 21.80 38.06 o 2 8 1 6.05 32.71 60.61 o 4 8 1 247.55 273.52 59.87 o 6 8 1 10.63 57.51 47.43 o -14 0 2 17.75 0.00 54.82 o -10 0 2 1691.60 1517.70 168.40 o -8 0 2 4039.15 4813.45 272.54 o -6 0 2 3200.79 3644.74 162.60 o -4 0 2 18879.66 30083.41 1533.32 o -2 0 2 872.93 783.12 32.37 o 2 0 2 14850.46 14316.24 444.75 o 4 0 2 132120.20 131143.67 7692.21 o 6 0 2 525.92 521.50 85.97 o 8 0 2 56967.45 56061.49 2231.99 o 10 0 2 1911.34 1849.37 145.79 o -13 1 2 42.92 43.25 48.25 o -11 1 2 696.80 832.13 86.36 o -9 1 2 454.19 721.38 42.07 o -7 1 2 30492.82 29720.18 908.11 o -5 1 2 1054.17 1435.72 51.63 o -3 1 2 64666.74 61426.44 1385.65 o -1 1 2 1167.29 1262.89 23.37 o 1 1 2 7042.48 6059.29 104.72 o 3 1 2 52904.48 57790.28 1255.07 o 5 1 2 5077.33 4914.26 146.47 o 7 1 2 10018.55 9843.37 289.66 o 9 1 2 140.30 177.24 26.07 o 11 1 2 1715.97 1746.01 85.10 o 13 1 2 563.75 571.19 96.10 o -14 2 2 721.35 548.97 127.52 o -12 2 2 22.91 0.00 26.77 o -10 2 2 14.66 182.89 68.36 o -8 2 2 1377.82 1310.63 59.20 o -6 2 2 2432.39 2575.91 90.02 o -4 2 2 7.36 13.48 7.35 o -2 2 2 9048.92 9482.22 166.88 o 0 2 2 5780.83 7412.04 126.20 o 2 2 2 14930.67 14341.44 241.94 o 4 2 2 11225.47 12347.88 287.63 o 6 2 2 31.62 238.83 32.65 o 8 2 2 4565.56 4404.13 215.70 o 10 2 2 3013.08 3096.81 114.11 o 12 2 2 1576.98 1704.00 95.13 o 14 2 2 312.87 386.62 122.78 o -13 3 2 1424.35 1375.07 160.51 o -11 3 2 318.38 325.77 52.14 o -9 3 2 0.35 32.29 29.18 o -7 3 2 17.82 19.77 15.72 o -5 3 2 820.19 865.05 26.32 o -3 3 2 189.53 160.32 10.34 o -1 3 2 24676.76 23171.44 429.48 o 1 3 2 2273.69 2626.88 60.32 o 3 3 2 8488.07 8511.09 210.26 o 5 3 2 332.37 396.17 19.69 o 7 3 2 754.41 750.03 36.28 o 9 3 2 73.65 105.74 23.37 o 11 3 2 6.22 32.70 32.00 o 13 3 2 24.35 5.00 85.71 o -12 4 2 552.99 508.48 107.67 o -10 4 2 321.36 349.49 125.61 o -8 4 2 552.96 596.61 34.50 o -6 4 2 69.35 37.74 10.24 o -4 4 2 1098.99 988.01 67.41 o -2 4 2 1425.58 1647.94 46.98 o 0 4 2 15213.25 15188.41 283.78 o 2 4 2 387.25 637.84 46.58 o 4 4 2 2925.01 2900.62 82.51 o 6 4 2 853.07 958.54 53.11 o 8 4 2 105.18 98.10 33.36 o 10 4 2 736.49 609.90 62.23 o 12 4 2 515.81 379.27 109.37 o -11 5 2 0.26 40.60 56.31 o -9 5 2 2026.67 2369.14 120.21 o -7 5 2 13.57 22.17 17.29 o -5 5 2 3392.26 3114.77 100.22 o -3 5 2 1516.50 1634.04 77.62 o -1 5 2 7667.40 6975.98 173.71 o 1 5 2 3659.53 3566.43 87.45 o 3 5 2 4336.19 4118.65 149.45 o 5 5 2 962.04 986.01 38.72 o 7 5 2 3.54 223.89 25.36 o 9 5 2 1309.04 1389.14 84.53 o 11 5 2 116.40 125.84 62.50 o -10 6 2 39.27 83.16 59.95 o -8 6 2 129.58 171.79 40.33 o -6 6 2 790.15 767.59 53.56 o -4 6 2 158.45 94.46 46.65 o -2 6 2 659.70 726.24 51.87 o 0 6 2 155.62 127.42 14.26 o 2 6 2 168.52 149.63 32.19 o 4 6 2 747.09 651.57 60.02 o 6 6 2 668.66 698.19 109.51 o 8 6 2 607.98 521.85 68.27 o 10 6 2 1028.61 1002.44 108.00 o -9 7 2 8.77 88.74 71.73 o -7 7 2 29.82 0.00 41.00 o -5 7 2 40.56 70.09 46.20 o -3 7 2 374.23 311.45 55.53 o -1 7 2 321.80 253.06 79.93 o 1 7 2 70.01 46.32 62.01 o 3 7 2 177.28 88.50 119.63 o 5 7 2 1611.98 1818.98 89.87 o 7 7 2 766.47 763.14 73.45 o 9 7 2 144.74 242.28 75.54 o -6 8 2 0.11 23.71 44.33 o -4 8 2 1950.83 2009.66 141.31 o -2 8 2 17.41 0.00 45.33 o 0 8 2 440.32 582.22 109.44 o 2 8 2 243.18 152.05 49.32 o 4 8 2 40.24 21.57 37.03 o 6 8 2 79.54 19.30 41.85 o -11 1 3 19.66 34.50 26.35 o -9 1 3 3345.98 3387.07 123.11 o -7 1 3 11003.74 11079.60 362.86 o -5 1 3 9908.65 10177.03 325.48 o -3 1 3 42789.78 41963.59 848.49 o -1 1 3 68.99 0.00 5.50 o 1 1 3 46190.39 45623.04 1052.96 o 3 1 3 726.23 567.63 18.27 o 5 1 3 11427.09 11205.31 318.27 o 7 1 3 6388.39 6174.59 195.84 o 9 1 3 97.22 143.10 30.42 o 11 1 3 1995.46 1541.33 116.04 o 13 1 3 58.43 161.34 84.73 o -12 2 3 67.80 61.92 62.57 o -10 2 3 1180.99 1359.25 134.19 o -8 2 3 369.77 398.95 30.93 o -6 2 3 68.01 205.30 60.88 o -4 2 3 1635.13 1460.13 41.22 o -2 2 3 6795.27 6805.67 111.98 o 0 2 3 20745.22 21679.73 410.42 o 2 2 3 764.18 871.09 16.14 o 4 2 3 5341.72 4975.74 114.82 o 6 2 3 570.68 814.68 43.78 o 8 2 3 5.68 113.56 26.18 o 10 2 3 371.01 392.83 38.85 o 12 2 3 10.07 0.00 36.91 o 14 2 3 442.28 130.80 85.97 o -13 3 3 1150.75 1292.25 139.08 o -11 3 3 1503.04 1781.12 152.30 o -9 3 3 100.31 184.30 31.29 o -7 3 3 1003.52 1109.95 54.93 o -5 3 3 104.67 475.84 24.25 o -3 3 3 241.37 300.34 18.86 o -1 3 3 14559.70 14817.60 292.09 o 1 3 3 4672.02 4016.23 86.51 o 3 3 3 15513.71 15802.24 375.76 o 5 3 3 1.29 24.33 7.54 o 7 3 3 6300.28 6780.53 223.72 o 9 3 3 185.83 231.21 42.17 o 11 3 3 438.15 372.56 74.93 o 13 3 3 239.43 224.80 83.87 o -12 4 3 2452.95 2303.69 267.13 o -10 4 3 0.13 52.58 62.05 o -8 4 3 2143.22 2015.21 84.94 o -6 4 3 4984.12 4738.19 135.19 o -4 4 3 6101.04 5705.31 138.39 o -2 4 3 2700.17 2319.58 55.96 o 0 4 3 1.86 43.41 8.96 o 2 4 3 607.47 484.12 22.65 o 4 4 3 2845.19 3390.80 97.15 o 6 4 3 1368.54 1331.32 53.00 o 8 4 3 281.81 292.87 32.84 o 10 4 3 140.00 186.73 41.14 o 12 4 3 8.98 20.61 43.97 o -11 5 3 3168.07 3360.94 203.43 o -9 5 3 23.51 61.53 30.75 o -7 5 3 1928.04 1910.86 107.85 o -5 5 3 1872.96 1851.54 184.35 o -3 5 3 176.97 230.25 19.30 o -1 5 3 5312.69 5541.78 175.79 o 1 5 3 258.82 290.15 15.30 o 3 5 3 206.71 220.86 22.13 o 5 5 3 843.04 802.21 40.83 o 7 5 3 648.76 728.87 41.21 o 9 5 3 107.42 163.72 50.47 o 11 5 3 41.81 115.18 55.70 o -10 6 3 1.22 9.42 51.36 o -8 6 3 31.60 28.82 34.25 o -6 6 3 6.99 45.40 22.57 o -4 6 3 15.56 0.00 18.45 o -2 6 3 1138.70 1066.47 45.32 o 0 6 3 863.88 722.33 28.60 o 2 6 3 40.15 56.26 51.14 o 4 6 3 141.71 142.48 45.66 o 6 6 3 368.38 403.34 68.48 o 8 6 3 915.79 834.15 78.70 o 10 6 3 3601.17 3525.93 207.43 o -9 7 3 0.49 66.24 64.36 o -7 7 3 261.08 422.95 66.26 o -5 7 3 1212.27 1237.14 96.47 o -3 7 3 389.51 524.10 70.56 o -1 7 3 4202.92 3579.33 238.07 o 1 7 3 225.32 202.10 34.45 o 3 7 3 1018.62 964.65 95.31 o 5 7 3 2207.17 2580.77 121.70 o 7 7 3 558.96 545.45 84.00 o 9 7 3 468.06 586.24 133.69 o -6 8 3 66.02 223.61 62.50 o -4 8 3 128.95 186.94 49.31 o -2 8 3 670.44 679.40 83.86 o 0 8 3 16.44 0.00 41.01 o 2 8 3 422.03 423.73 81.25 o 4 8 3 1.69 13.52 43.18 o 6 8 3 2.55 0.00 47.47 o -14 0 4 768.45 908.12 126.46 o -8 0 4 1509.95 1278.60 76.28 o -6 0 4 4973.53 5308.72 249.69 o -4 0 4 86.24 4688.29 797.79 o -2 0 4 201.55 373.65 19.90 o 2 0 4 6812.02 8066.76 261.14 o 4 0 4 63.31 82.12 12.12 o 6 0 4 1350.31 1550.59 104.44 o 8 0 4 982.82 862.95 76.84 o 10 0 4 1200.25 1040.80 66.42 o 12 0 4 7586.90 7984.45 564.09 o -11 1 4 105.82 208.36 51.80 o -9 1 4 162.92 136.78 22.46 o -7 1 4 821.68 747.06 35.37 o -5 1 4 446.77 1200.71 50.88 o -3 1 4 17586.24 16366.98 432.29 o -1 1 4 3.07 409.29 98.67 o 3 1 4 5408.39 6011.22 140.09 o 5 1 4 56.38 255.25 18.81 o 7 1 4 2287.45 2420.69 87.19 o 9 1 4 298.47 183.03 32.40 o 11 1 4 4119.83 3875.90 169.58 o -14 2 4 952.00 1128.18 190.22 o -12 2 4 135.90 150.92 48.25 o -10 2 4 3976.39 4021.95 234.06 o -8 2 4 673.55 729.81 44.19 o -6 2 4 729.71 839.03 75.02 o -4 2 4 1221.33 1563.84 69.55 o -2 2 4 682.68 647.18 13.42 o 0 2 4 172.66 159.88 6.53 o 2 2 4 3110.52 3534.29 58.03 o 4 2 4 3979.06 4289.32 99.35 o 6 2 4 1398.79 1422.88 51.71 o 8 2 4 126.02 140.69 20.24 o 10 2 4 766.06 832.75 54.72 o 12 2 4 15.41 39.30 39.57 o 14 2 4 63.50 31.94 98.07 o -13 3 4 17.36 127.91 93.73 o -11 3 4 92.14 125.67 30.83 o -9 3 4 1308.71 1097.32 62.17 o -7 3 4 2014.22 2071.38 71.79 o -5 3 4 1816.60 1931.24 65.77 o -3 3 4 11880.06 11267.84 240.25 o -1 3 4 199.04 336.02 14.69 o 1 3 4 99.97 188.11 47.56 o 3 3 4 9492.96 8956.01 225.33 o 5 3 4 507.92 572.33 26.22 o 7 3 4 8205.69 8098.01 359.74 o 9 3 4 80.06 136.02 22.98 o 11 3 4 1417.09 1325.18 182.86 o 13 3 4 345.35 327.33 97.94 o -12 4 4 529.43 443.28 114.50 o -10 4 4 622.70 582.23 99.78 o -8 4 4 37.65 100.95 19.09 o -6 4 4 1230.24 1164.43 46.45 o -4 4 4 248.23 364.20 29.86 o -2 4 4 374.90 444.49 16.66 o 0 4 4 694.93 973.66 25.51 o 2 4 4 365.47 494.82 30.44 o 4 4 4 108.71 162.74 15.90 o 6 4 4 7.96 63.90 18.20 o 8 4 4 99.92 224.30 52.56 o 10 4 4 269.77 201.35 74.87 o 12 4 4 333.24 443.57 105.43 o -11 5 4 49.61 89.28 66.16 o -9 5 4 253.01 278.50 35.13 o -7 5 4 2075.32 2292.15 115.08 o -5 5 4 1285.01 1157.34 50.27 o -3 5 4 1305.70 1557.28 53.16 o -1 5 4 507.39 470.44 26.68 o 1 5 4 183.47 265.06 21.77 o 3 5 4 93.64 107.97 20.84 o 5 5 4 209.09 187.96 24.75 o 7 5 4 906.93 855.90 97.36 o 9 5 4 189.51 286.78 54.08 o 11 5 4 256.16 290.37 53.72 o -10 6 4 4.05 0.00 51.23 o -8 6 4 403.04 384.36 48.30 o -6 6 4 82.03 80.81 24.09 o -4 6 4 68.70 75.87 22.49 o -2 6 4 257.08 302.78 30.28 o 0 6 4 36.31 42.18 12.68 o 2 6 4 768.65 737.75 96.36 o 4 6 4 61.39 41.38 52.08 o 6 6 4 7.82 0.00 76.90 o 8 6 4 255.85 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