#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016776.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_2016776_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'White, Jonathan M.' _publ_section_title ; Two- and three-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with the isomeric monoaminobenzoic acids ; _journal_coeditor_code SF3087 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o532 _journal_page_last o536 _journal_volume 64 _journal_year 2008 _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 94.785 _cell_angle_gamma 90.000 _cell_length_a 12.8552 _cell_length_b 7.5003 _cell_length_c 31.9319 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file sf3087IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmwgs133 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 661.49 _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 0 251.88 231.73 12.27 o 4 0 0 22458.24 23409.26 530.41 o 6 0 0 13414.12 13723.03 540.77 o 8 0 0 6.10 22.66 18.99 o 10 0 0 0.42 25.28 15.60 o 12 0 0 136.13 61.61 37.56 o 14 0 0 21.67 78.07 46.42 o 16 0 0 257.14 132.08 63.30 o 1 1 0 1038.33 1027.79 25.63 o 3 1 0 63834.14 65472.27 929.94 o 5 1 0 3012.88 2912.37 54.48 o 7 1 0 137.45 89.88 11.62 o 9 1 0 1761.52 1611.51 46.68 o 11 1 0 416.09 384.70 35.33 o 13 1 0 32.45 40.93 27.15 o 15 1 0 44.22 37.62 33.54 o 0 2 0 38076.50 43591.99 1344.86 o 2 2 0 4957.49 4981.91 132.59 o 4 2 0 5977.82 6222.68 101.67 o 6 2 0 63.41 72.47 9.70 o 8 2 0 1587.67 1417.37 62.48 o 10 2 0 205.70 250.46 28.90 o 12 2 0 1250.57 1423.48 83.22 o 14 2 0 18.49 -4.19 29.55 o 16 2 0 39.50 180.20 44.99 o 1 3 0 18841.86 20668.12 374.76 o 3 3 0 9122.21 8564.66 176.73 o 5 3 0 504.00 541.21 28.94 o 7 3 0 618.23 658.02 39.71 o 9 3 0 259.09 323.66 27.96 o 11 3 0 279.72 323.05 34.51 o 13 3 0 111.42 84.28 25.74 o 15 3 0 335.14 459.12 89.46 o 0 4 0 2729.36 3883.50 163.31 o 2 4 0 6.04 16.58 13.68 o 4 4 0 3619.67 3862.42 97.01 o 6 4 0 41.30 32.40 14.17 o 8 4 0 4228.45 4131.81 97.96 o 10 4 0 350.28 362.81 37.27 o 12 4 0 3279.83 3104.66 130.96 o 14 4 0 2.06 -9.14 27.51 o 1 5 0 467.56 361.46 37.06 o 3 5 0 139.05 147.89 23.92 o 5 5 0 5887.27 5703.48 120.93 o 7 5 0 92.65 91.21 22.49 o 9 5 0 146.58 106.73 30.99 o 11 5 0 36.11 74.69 54.65 o 13 5 0 98.36 127.87 39.72 o 0 6 0 1383.18 1232.81 60.08 o 2 6 0 1814.17 1600.84 74.58 o 4 6 0 1698.78 1545.71 54.69 o 6 6 0 275.11 246.20 40.57 o 8 6 0 7.58 -7.29 21.88 o 10 6 0 74.36 69.41 34.60 o 12 6 0 291.51 273.71 51.47 o 1 7 0 865.47 820.09 58.13 o 3 7 0 2.45 27.41 22.58 o 5 7 0 102.58 53.11 28.83 o 7 7 0 106.49 63.38 53.17 o 9 7 0 746.45 789.64 78.27 o 11 7 0 107.90 138.12 45.01 o 2 8 0 337.83 421.07 68.78 o 4 8 0 2.09 30.48 28.17 o 6 8 0 0.23 65.81 32.72 o 8 8 0 17.78 33.55 40.72 o 1 9 0 2298.05 2347.06 160.35 o 3 9 0 37.48 33.34 39.67 o 5 9 0 725.88 800.83 82.61 o -15 1 1 1285.95 1622.47 109.21 o -13 1 1 157.12 327.34 49.15 o -11 1 1 841.43 821.55 48.15 o -9 1 1 13.21 20.51 12.81 o -7 1 1 1537.22 1334.10 37.66 o -5 1 1 4250.36 4309.91 74.28 o -3 1 1 105764.30 106806.22 1512.35 o -1 1 1 912.71 1028.37 33.72 o 1 1 1 4093.66 4499.67 69.54 o 3 1 1 37950.45 38502.75 550.85 o 5 1 1 2838.41 2845.77 65.78 o 7 1 1 2105.59 2090.96 51.22 o 9 1 1 814.09 753.50 48.47 o 11 1 1 1209.78 1278.76 58.20 o 13 1 1 1403.81 1415.97 92.61 o 15 1 1 105.63 98.77 56.33 o -16 2 1 175.51 285.32 51.96 o -14 2 1 62.09 150.84 39.39 o -12 2 1 271.22 294.29 33.97 o -10 2 1 350.93 401.18 35.35 o -8 2 1 1786.92 1748.06 120.47 o -6 2 1 1.79 27.30 9.84 o -4 2 1 12799.27 13134.11 199.08 o -2 2 1 893.53 854.31 28.48 o 0 2 1 581.42 553.63 54.86 o 2 2 1 15345.59 16171.45 306.67 o 4 2 1 15269.87 15041.67 225.98 o 6 2 1 940.90 866.90 29.78 o 8 2 1 659.10 602.03 27.90 o 10 2 1 17.08 37.24 16.95 o 12 2 1 23.38 16.09 19.21 o 14 2 1 1.71 67.07 70.26 o 16 2 1 311.02 285.26 76.80 o -15 3 1 1661.83 1986.27 181.87 o -13 3 1 550.34 717.72 80.45 o -11 3 1 33.92 10.27 17.28 o -9 3 1 149.30 153.01 20.57 o -7 3 1 848.88 860.29 36.87 o -5 3 1 837.08 802.91 58.72 o -3 3 1 19275.78 20403.06 391.61 o -1 3 1 6852.42 7766.01 153.59 o 1 3 1 111.44 92.90 11.84 o 3 3 1 20.35 27.61 7.85 o 5 3 1 0.34 1.93 6.75 o 7 3 1 242.13 279.81 18.67 o 9 3 1 660.02 728.24 39.48 o 11 3 1 4080.82 4289.70 122.23 o 13 3 1 1190.27 1289.72 104.60 o 15 3 1 405.71 438.86 90.30 o -14 4 1 802.44 759.57 112.67 o -12 4 1 2062.10 2004.66 122.99 o -10 4 1 39.28 68.75 21.34 o -8 4 1 2732.85 2690.30 73.11 o -6 4 1 1168.72 1235.07 42.81 o -4 4 1 2912.78 3041.84 81.86 o -2 4 1 695.42 796.40 69.42 o 0 4 1 7134.60 7805.32 201.25 o 2 4 1 3414.11 4332.91 125.38 o 4 4 1 492.65 381.50 23.35 o 6 4 1 1305.96 1261.11 43.46 o 8 4 1 1532.73 1519.87 88.15 o 10 4 1 2026.33 2083.83 156.77 o 12 4 1 2437.90 2284.89 109.27 o 14 4 1 4.03 13.00 27.38 o -13 5 1 916.51 1036.78 131.87 o -11 5 1 271.83 362.46 144.32 o -9 5 1 1.33 12.82 17.87 o -7 5 1 4644.95 4239.15 227.88 o -5 5 1 3778.81 3458.96 94.90 o -3 5 1 1637.80 1731.55 59.83 o -1 5 1 426.09 394.08 29.41 o 1 5 1 10493.47 10891.88 219.22 o 3 5 1 4088.49 4134.83 106.27 o 5 5 1 680.37 649.70 34.07 o 7 5 1 8.98 44.73 18.51 o 9 5 1 3455.88 3358.73 189.47 o 11 5 1 1950.18 2016.03 104.22 o 13 5 1 26.17 26.84 31.69 o -12 6 1 642.37 919.62 86.03 o -10 6 1 1981.60 1952.47 109.23 o -8 6 1 265.18 298.93 45.48 o -6 6 1 1170.13 1220.63 62.49 o -4 6 1 55.70 59.21 17.15 o -2 6 1 1268.69 1183.50 65.06 o 0 6 1 53.91 56.94 13.23 o 2 6 1 17.87 12.71 19.16 o 4 6 1 22.42 24.27 13.55 o 6 6 1 2951.54 3036.12 123.38 o 8 6 1 207.31 184.06 39.35 o 10 6 1 357.72 431.52 58.56 o 12 6 1 258.05 398.27 59.89 o -11 7 1 61.68 176.05 46.32 o -9 7 1 589.65 559.87 67.98 o -7 7 1 1196.57 1216.57 90.02 o -5 7 1 3030.43 2981.11 126.22 o -3 7 1 1314.64 1160.98 58.53 o -1 7 1 2188.58 1734.77 93.49 o 1 7 1 2217.48 2085.29 85.67 o 3 7 1 5442.81 5059.19 311.84 o 5 7 1 1049.00 1128.79 99.80 o 7 7 1 264.42 285.07 47.37 o 9 7 1 936.77 1079.22 91.92 o 11 7 1 117.11 79.06 38.14 o -8 8 1 192.68 243.69 49.31 o -6 8 1 595.40 644.01 69.62 o -4 8 1 635.42 550.89 62.66 o -2 8 1 546.85 420.29 75.53 o 0 8 1 136.70 122.91 29.68 o 2 8 1 147.99 39.24 39.67 o 4 8 1 29.23 -13.26 25.89 o 6 8 1 3193.98 3326.12 218.16 o 8 8 1 1704.09 1852.87 337.16 o -5 9 1 114.87 111.33 121.74 o -3 9 1 114.70 119.42 51.90 o -1 9 1 191.84 420.72 79.33 o 1 9 1 95.60 51.90 43.89 o 3 9 1 0.34 -10.55 34.60 o 5 9 1 31.81 -16.13 33.13 o -16 0 2 28.22 99.59 59.50 o -14 0 2 726.18 616.09 94.10 o -12 0 2 8.56 51.48 34.18 o -10 0 2 4158.94 3851.43 190.31 o -8 0 2 9572.72 9969.69 252.29 o -6 0 2 5311.50 5296.43 174.91 o -4 0 2 437567.16 407734.03 15512.90 o -2 0 2 24873.88 24487.67 562.25 o 0 0 2 1219.48 1205.43 29.96 o 2 0 2 383.39 283.68 14.58 o 4 0 2 1661.45 2022.24 61.23 o 6 0 2 47.26 97.58 26.16 o 8 0 2 1743.83 1807.50 68.85 o 10 0 2 1461.55 1517.77 67.97 o 12 0 2 2454.41 2386.73 152.34 o 14 0 2 1572.60 1371.44 137.57 o 16 0 2 129.10 147.69 65.83 o -15 1 2 9.09 -4.28 29.98 o -13 1 2 48.70 63.77 29.04 o -11 1 2 1362.71 1681.46 106.76 o -9 1 2 698.49 626.30 37.93 o -7 1 2 40056.89 41271.64 661.17 o -5 1 2 1076.21 1206.62 28.58 o -3 1 2 21655.28 22782.97 368.99 o -1 1 2 11023.17 11366.94 214.23 o 1 1 2 6425.47 6379.58 95.35 o 3 1 2 211.64 224.11 10.52 o 5 1 2 1607.22 1483.09 37.16 o 7 1 2 1197.13 1126.53 34.56 o 9 1 2 206.26 207.59 19.13 o 11 1 2 10.74 51.21 22.61 o 13 1 2 0.29 97.56 31.56 o 15 1 2 776.06 836.10 80.89 o -16 2 2 123.71 242.28 50.28 o -14 2 2 45.59 68.63 54.65 o -12 2 2 279.92 301.39 49.01 o -10 2 2 3308.38 3049.26 158.84 o -8 2 2 197.22 211.76 50.49 o -6 2 2 8975.74 8584.73 138.89 o -4 2 2 14180.38 14701.84 287.89 o -2 2 2 27914.04 26550.60 495.02 o 0 2 2 208.63 285.69 19.71 o 2 2 2 964.08 996.48 28.21 o 4 2 2 250.14 215.99 12.52 o 6 2 2 7492.99 7663.51 126.47 o 8 2 2 233.52 258.24 19.89 o 10 2 2 315.95 304.44 30.61 o 12 2 2 1481.69 1469.99 65.52 o 14 2 2 1731.59 1816.78 210.15 o 16 2 2 139.90 262.47 82.29 o -15 3 2 313.37 286.16 52.54 o -13 3 2 285.93 389.92 71.31 o -11 3 2 1697.11 1498.81 102.46 o -9 3 2 1131.06 1066.87 44.55 o -7 3 2 265.71 248.42 35.69 o -5 3 2 11858.43 12075.68 247.29 o -3 3 2 3719.91 3367.09 155.38 o -1 3 2 7567.05 7851.25 155.49 o 1 3 2 30828.25 33297.85 589.64 o 3 3 2 66.25 71.36 9.62 o 5 3 2 1198.81 1177.54 31.82 o 7 3 2 546.05 548.01 25.05 o 9 3 2 1715.49 1692.36 89.17 o 11 3 2 122.87 145.93 34.73 o 13 3 2 182.09 200.26 50.00 o 15 3 2 12.04 -16.88 46.84 o -14 4 2 835.24 892.07 123.22 o -12 4 2 42.56 31.15 26.67 o -10 4 2 795.77 938.79 56.55 o -8 4 2 6085.27 5872.90 127.03 o -6 4 2 8318.76 8265.54 160.89 o -4 4 2 2945.58 3184.36 85.20 o -2 4 2 116.44 111.41 19.83 o 0 4 2 6922.81 6801.03 179.43 o 2 4 2 280.44 350.64 36.29 o 4 4 2 3361.53 3379.71 75.93 o 6 4 2 3909.15 3682.86 84.89 o 8 4 2 671.14 647.09 52.96 o 10 4 2 2318.06 2280.88 104.05 o 12 4 2 658.97 725.47 69.25 o 14 4 2 1447.97 1406.08 98.65 o -13 5 2 347.65 323.99 52.32 o -11 5 2 698.91 677.29 68.18 o -9 5 2 116.32 142.38 25.39 o -7 5 2 7.18 26.15 13.44 o -5 5 2 471.42 434.70 34.13 o -3 5 2 1558.54 1428.54 53.66 o -1 5 2 1000.02 921.89 41.61 o 1 5 2 12732.78 13369.08 261.48 o 3 5 2 132.61 157.51 17.63 o 5 5 2 33.19 29.05 14.31 o 7 5 2 173.91 185.90 34.42 o 9 5 2 237.76 230.64 40.07 o 11 5 2 1199.63 1206.28 89.86 o 13 5 2 1.82 17.30 39.03 o -12 6 2 47.06 76.09 36.01 o -10 6 2 194.58 210.14 42.18 o -8 6 2 657.70 740.93 98.95 o -6 6 2 605.92 543.15 44.68 o -4 6 2 124.87 156.90 23.85 o -2 6 2 1296.80 1107.56 104.23 o 0 6 2 54.66 48.96 12.57 o 2 6 2 570.60 586.11 40.61 o 4 6 2 24.72 34.87 22.23 o 6 6 2 411.96 378.74 48.41 o 8 6 2 75.53 105.32 34.30 o 10 6 2 3.50 0.33 28.08 o 12 6 2 169.52 209.72 44.95 o -11 7 2 182.61 238.53 49.79 o -9 7 2 4.64 -19.99 28.49 o -7 7 2 796.75 704.93 71.60 o -5 7 2 187.08 308.52 46.07 o -3 7 2 798.10 865.99 53.50 o -1 7 2 231.79 296.76 31.36 o 1 7 2 155.68 177.81 24.51 o 3 7 2 52.77 76.97 28.87 o 5 7 2 6.30 8.48 23.82 o 7 7 2 66.28 57.85 29.88 o 9 7 2 1074.96 1057.83 90.33 o 11 7 2 9.66 33.11 38.79 o -8 8 2 464.46 575.45 71.96 o -6 8 2 205.20 246.24 66.04 o -4 8 2 595.52 565.73 62.49 o -2 8 2 256.64 276.82 64.14 o 0 8 2 407.80 393.80 38.61 o 2 8 2 1915.11 1893.85 136.30 o 4 8 2 337.74 400.20 55.56 o 6 8 2 226.40 331.21 100.01 o 8 8 2 1073.90 1206.16 205.51 o -5 9 2 545.94 587.82 99.59 o -3 9 2 946.02 874.77 114.36 o 1 9 2 192.64 191.58 56.55 o 3 9 2 181.73 127.44 49.37 o 5 9 2 172.25 168.99 43.06 o -15 1 3 28.93 55.08 33.55 o -13 1 3 330.41 407.11 52.86 o -11 1 3 3026.82 2706.64 111.72 o -9 1 3 811.72 762.59 47.43 o -7 1 3 40188.81 41582.63 665.93 o -5 1 3 15960.88 16434.14 245.55 o -3 1 3 5049.60 5309.64 111.95 o -1 1 3 79304.56 83836.16 1322.04 o 1 1 3 299.88 295.69 10.54 o 3 1 3 54.66 49.56 7.30 o 5 1 3 630.07 627.53 22.70 o 7 1 3 1038.12 930.90 45.68 o 9 1 3 272.64 285.83 22.14 o 11 1 3 4030.11 4037.76 112.67 o 13 1 3 417.30 472.03 56.60 o 15 1 3 15.35 71.09 46.84 o -16 2 3 160.20 222.66 51.91 o -14 2 3 126.11 119.46 37.56 o -12 2 3 115.38 168.40 46.42 o -10 2 3 4898.35 4818.96 126.63 o -8 2 3 4334.50 3969.14 177.80 o -6 2 3 4023.11 3974.57 72.63 o -4 2 3 3487.20 3462.38 83.55 o -2 2 3 567.19 598.04 46.97 o 0 2 3 29476.66 31258.91 568.00 o 2 2 3 5130.41 4937.38 80.22 o 4 2 3 7111.08 6978.90 112.33 o 6 2 3 5007.14 4996.93 88.67 o 8 2 3 408.87 377.55 25.34 o 10 2 3 134.87 154.70 23.37 o 12 2 3 1149.87 1266.11 71.28 o 14 2 3 216.45 332.87 51.44 o 16 2 3 97.92 191.58 71.31 o -15 3 3 132.59 320.52 50.87 o -13 3 3 12.16 41.41 36.71 o -11 3 3 1682.26 1669.80 131.19 o -9 3 3 37.54 65.84 20.71 o -7 3 3 5314.14 5265.91 111.81 o -5 3 3 2654.21 2365.74 68.39 o -3 3 3 6738.04 6557.50 187.76 o -1 3 3 1042.72 1256.71 39.32 o 1 3 3 1809.63 1996.52 44.38 o 3 3 3 329.08 277.87 16.58 o 5 3 3 913.36 883.13 33.81 o 7 3 3 5189.47 5176.78 95.42 o 9 3 3 1796.72 1774.85 65.09 o 11 3 3 896.91 850.10 53.43 o 13 3 3 0.61 53.21 29.92 o 15 3 3 36.24 148.12 61.19 o -14 4 3 9.43 -32.07 46.42 o -12 4 3 263.25 305.59 36.76 o -10 4 3 628.18 688.79 42.72 o -8 4 3 455.74 508.26 33.53 o -6 4 3 3431.17 3340.19 93.12 o -4 4 3 356.22 399.12 29.37 o -2 4 3 915.61 1254.37 54.88 o 0 4 3 2045.56 2058.75 73.61 o 2 4 3 208.57 142.92 17.65 o 4 4 3 9907.29 9676.42 176.81 o 6 4 3 1.91 4.64 10.28 o 8 4 3 10310.61 10528.72 231.22 o 10 4 3 104.83 134.76 32.08 o 12 4 3 248.92 265.79 44.80 o 14 4 3 1362.08 1472.34 149.38 o -13 5 3 2.65 29.99 33.21 o -11 5 3 817.51 784.27 57.44 o -9 5 3 1.60 16.32 17.84 o -7 5 3 491.61 585.15 36.84 o -5 5 3 0.09 3.64 12.57 o -3 5 3 1945.51 2083.88 68.05 o -1 5 3 1163.22 1266.68 47.93 o 1 5 3 157.74 111.21 16.77 o 3 5 3 5429.03 5084.42 212.34 o 5 5 3 7249.47 7049.24 176.54 o 7 5 3 8359.07 8154.93 240.80 o 9 5 3 26.31 47.73 26.13 o 11 5 3 5774.77 5612.74 197.75 o 13 5 3 16.23 -3.23 30.08 o -12 6 3 35.23 62.97 43.25 o -10 6 3 86.73 99.40 39.03 o -8 6 3 53.11 85.93 25.58 o -6 6 3 1913.42 1752.97 59.64 o -4 6 3 1129.91 1203.42 56.25 o -2 6 3 867.97 1031.58 120.26 o 0 6 3 944.70 823.13 55.11 o 2 6 3 283.80 286.48 52.50 o 4 6 3 300.11 291.85 42.11 o 6 6 3 48.24 64.50 25.05 o 8 6 3 145.38 169.93 38.97 o 10 6 3 2446.77 2260.51 187.36 o 12 6 3 1488.92 1837.64 294.12 o -11 7 3 59.10 81.23 41.17 o -9 7 3 33.79 137.15 38.14 o -7 7 3 308.48 266.23 47.69 o -5 7 3 23.89 23.63 25.18 o -3 7 3 857.49 848.42 53.51 o -1 7 3 1038.98 942.35 53.54 o 1 7 3 2229.03 2140.15 76.26 o 3 7 3 2149.48 2042.77 97.72 o 5 7 3 2796.38 2737.77 120.41 o 7 7 3 2018.91 2140.85 108.81 o 9 7 3 20.90 -10.87 29.39 o 11 7 3 0.21 -35.42 85.66 o -8 8 3 132.64 174.56 52.11 o -6 8 3 497.10 468.25 61.45 o -4 8 3 142.82 127.86 54.44 o -2 8 3 598.94 444.45 59.08 o 0 8 3 1168.68 1260.15 92.37 o 2 8 3 980.42 1039.34 112.25 o 4 8 3 3129.68 3155.67 274.29 o 6 8 3 470.20 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