#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180836 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016775.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_2016775_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.012 _cell_angle_gamma 90.000 _cell_length_a 12.9028 _cell_length_b 7.4091 _cell_length_c 32.2323 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.7681 _cod_data_source_file sf3087IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmwgs135 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 734.57 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 673.00 739.58 11.87 o 4 0 0 506.38 646.87 56.22 o 6 0 0 1685.67 2148.45 34.61 o 8 0 0 5.84 14.49 11.96 o 10 0 0 154.96 179.22 11.16 o 12 0 0 0.59 5.91 5.68 o 14 0 0 728.28 755.55 37.76 o 1 1 0 4390.76 4740.60 84.59 o 2 1 0 212.52 206.39 9.60 o 3 1 0 34715.82 38932.18 470.46 o 4 1 0 3462.48 3483.91 40.25 o 5 1 0 6447.64 7012.02 78.74 o 6 1 0 1653.32 1588.44 18.96 o 7 1 0 130.76 96.45 5.17 o 8 1 0 175.88 172.78 5.59 o 9 1 0 1033.45 961.23 16.52 o 10 1 0 752.83 726.33 14.21 o 11 1 0 1889.79 1970.10 39.66 o 12 1 0 9.73 16.33 5.39 o 13 1 0 807.77 825.18 22.48 o 14 1 0 69.62 61.81 8.29 o 15 1 0 299.30 377.12 20.47 o 16 1 0 157.74 166.32 21.91 o 0 2 0 35650.48 43884.18 839.57 o 1 2 0 258.57 240.64 6.24 o 2 2 0 22.74 35.24 3.37 o 3 2 0 4098.43 4120.20 53.78 o 4 2 0 359.84 377.90 8.44 o 5 2 0 1661.63 1659.97 21.87 o 6 2 0 4519.56 4811.10 56.27 o 7 2 0 2614.15 2618.13 33.15 o 8 2 0 1351.03 1412.54 23.98 o 9 2 0 254.33 232.14 11.86 o 10 2 0 413.10 405.72 12.12 o 11 2 0 35.02 49.15 6.61 o 12 2 0 307.59 277.84 12.58 o 13 2 0 1.89 12.77 7.64 o 14 2 0 21.05 29.32 9.51 o 15 2 0 180.26 210.25 17.32 o 16 2 0 397.64 388.29 30.41 o 1 3 0 45.13 41.87 3.17 o 2 3 0 531.26 537.94 34.25 o 3 3 0 1065.06 1183.84 18.75 o 4 3 0 872.56 857.69 34.17 o 5 3 0 69.66 80.58 7.20 o 6 3 0 1315.04 1334.71 22.68 o 7 3 0 871.25 856.15 51.42 o 8 3 0 517.51 510.61 16.28 o 9 3 0 0.96 -0.27 4.68 o 10 3 0 86.68 92.33 9.09 o 11 3 0 1821.80 1861.77 32.79 o 12 3 0 1.09 8.62 7.34 o 13 3 0 127.86 121.63 13.73 o 14 3 0 13.60 26.51 9.40 o 15 3 0 2.91 7.11 11.24 o 0 4 0 8154.27 9871.91 177.11 o 1 4 0 121.37 170.48 6.34 o 2 4 0 3866.45 3879.17 52.86 o 3 4 0 15.47 5.75 3.00 o 4 4 0 291.82 534.24 35.39 o 5 4 0 62.75 59.19 5.31 o 6 4 0 2876.51 2737.16 41.29 o 7 4 0 410.74 370.08 14.25 o 8 4 0 664.17 601.80 31.16 o 9 4 0 245.03 212.07 12.11 o 10 4 0 128.13 135.29 11.19 o 11 4 0 142.49 136.57 15.95 o 12 4 0 4.37 22.53 7.94 o 13 4 0 132.48 135.68 19.46 o 14 4 0 355.28 334.37 20.89 o 15 4 0 251.47 267.52 20.99 o 1 5 0 1099.89 1104.70 24.25 o 2 5 0 2.43 4.77 4.41 o 3 5 0 16.97 28.99 6.07 o 4 5 0 1.16 5.86 5.03 o 5 5 0 257.61 292.56 10.75 o 6 5 0 1.23 -2.68 5.01 o 7 5 0 226.15 219.19 13.48 o 8 5 0 209.29 203.10 12.46 o 9 5 0 142.32 131.33 11.20 o 10 5 0 59.59 56.39 9.27 o 11 5 0 1696.20 1697.30 39.70 o 12 5 0 1572.95 1547.86 38.40 o 13 5 0 166.59 147.20 16.09 o 14 5 0 538.06 542.41 35.31 o 0 6 0 60.07 39.43 9.37 o 1 6 0 43.79 37.85 6.50 o 2 6 0 0.01 0.55 5.22 o 3 6 0 245.07 221.37 11.59 o 4 6 0 313.19 299.64 27.96 o 5 6 0 17.53 24.36 9.37 o 6 6 0 382.48 408.37 25.80 o 7 6 0 128.38 126.26 22.05 o 8 6 0 1357.66 1208.34 31.44 o 9 6 0 15.18 16.21 7.66 o 10 6 0 2147.76 2112.17 46.92 o 11 6 0 5.08 13.77 7.41 o 12 6 0 86.27 110.42 19.84 o 13 6 0 77.82 81.57 23.64 o 1 7 0 14.93 21.84 9.44 o 2 7 0 281.75 255.87 13.91 o 3 7 0 17.38 22.60 7.30 o 4 7 0 601.55 614.32 25.77 o 5 7 0 144.20 144.59 14.93 o 6 7 0 97.74 83.51 16.43 o 7 7 0 21.86 -1.24 8.44 o 8 7 0 947.02 948.48 35.61 o 9 7 0 387.18 398.01 24.16 o 10 7 0 15.42 24.78 11.24 o 11 7 0 138.93 138.56 18.05 o 0 8 0 67.28 52.75 16.72 o 1 8 0 194.30 179.62 16.70 o 2 8 0 8.00 17.73 8.97 o 3 8 0 21.79 13.42 13.69 o 4 8 0 91.49 128.56 23.06 o 5 8 0 183.39 173.09 16.62 o 6 8 0 128.08 152.30 24.36 o 7 8 0 45.55 70.43 13.75 o 8 8 0 236.29 200.32 19.49 o 9 8 0 22.77 40.67 13.09 o 1 9 0 343.66 352.13 22.11 o 2 9 0 92.41 99.02 15.28 o 3 9 0 121.00 164.59 25.65 o 4 9 0 80.79 75.52 20.75 o 5 9 0 128.88 145.56 27.09 o -15 0 1 150.31 122.79 19.02 o -13 0 1 125.30 99.11 11.67 o -11 0 1 3.37 14.28 5.78 o -9 0 1 60.90 61.94 5.51 o -7 0 1 758.54 691.29 14.81 o -5 0 1 213.00 205.28 6.23 o -3 0 1 1119.81 1083.34 17.36 o -1 0 1 121.82 135.21 4.61 o 1 0 1 312.07 324.74 5.43 o 3 0 1 574.26 582.87 10.52 o 5 0 1 250.33 252.20 10.06 o 7 0 1 100.63 98.25 7.55 o 9 0 1 459.00 455.82 12.81 o 11 0 1 304.14 296.18 14.73 o 13 0 1 2.85 5.17 6.51 o 15 0 1 858.44 864.53 42.38 o -16 1 1 117.45 124.81 19.89 o -15 1 1 139.40 177.62 15.49 o -14 1 1 21.40 22.88 6.42 o -13 1 1 170.80 178.25 11.07 o -12 1 1 1.18 5.88 4.87 o -11 1 1 11.78 27.78 5.20 o -10 1 1 3.65 4.08 3.50 o -9 1 1 757.54 766.47 14.12 o -8 1 1 288.70 284.34 8.83 o -7 1 1 1432.64 1522.39 19.05 o -6 1 1 1.89 36.49 12.49 o -5 1 1 358.88 630.48 23.38 o -4 1 1 737.90 874.69 66.32 o -3 1 1 9966.37 10960.10 120.39 o -2 1 1 7081.85 7297.19 80.74 o -1 1 1 3769.49 3852.27 48.28 o 0 1 1 2208.98 2472.77 36.03 o 1 1 1 38474.51 43318.67 624.28 o 2 1 1 627.39 637.32 8.77 o 3 1 1 124.22 242.14 12.40 o 4 1 1 922.95 932.16 20.81 o 5 1 1 5953.50 6161.32 69.66 o 6 1 1 94.71 96.29 6.03 o 7 1 1 0.77 11.50 4.08 o 8 1 1 420.22 438.78 8.36 o 9 1 1 64.96 60.19 5.04 o 10 1 1 98.89 111.00 6.90 o 11 1 1 157.17 161.34 8.29 o 12 1 1 90.75 102.58 8.61 o 13 1 1 1207.41 1143.82 27.52 o 14 1 1 631.55 608.76 24.76 o 15 1 1 116.03 149.56 14.77 o 16 1 1 174.52 179.86 22.77 o -16 2 1 53.09 105.63 14.11 o -15 2 1 313.58 320.04 19.65 o -14 2 1 107.16 94.61 12.63 o -13 2 1 101.28 114.10 9.52 o -12 2 1 9.98 9.89 5.01 o -11 2 1 458.01 432.55 14.69 o -10 2 1 2536.97 2530.56 39.44 o -9 2 1 815.30 760.77 14.30 o -8 2 1 99.00 108.95 6.49 o -7 2 1 1418.30 1389.33 19.43 o -6 2 1 805.13 739.79 13.55 o -5 2 1 2792.70 2907.27 35.20 o -4 2 1 121.39 129.72 11.23 o -3 2 1 232.52 244.76 6.50 o -2 2 1 2145.74 2157.96 42.33 o -1 2 1 42.12 40.09 2.24 o 0 2 1 71.52 161.96 11.36 o 1 2 1 413.37 425.31 10.49 o 2 2 1 2094.27 2199.35 30.31 o 3 2 1 1549.34 1573.54 31.26 o 4 2 1 2375.92 2528.73 35.08 o 5 2 1 676.75 680.00 11.26 o 6 2 1 1074.86 1233.80 21.20 o 7 2 1 2266.41 2197.54 33.05 o 8 2 1 1002.09 988.92 18.84 o 9 2 1 342.45 334.64 9.05 o 10 2 1 74.62 95.90 17.01 o 11 2 1 1811.68 1719.84 50.82 o 12 2 1 790.54 807.54 25.46 o 13 2 1 27.46 32.74 10.52 o 14 2 1 2300.34 2498.32 61.77 o 15 2 1 66.72 72.69 12.83 o 16 2 1 78.58 86.51 22.34 o -15 3 1 6.10 11.94 8.65 o -14 3 1 57.96 67.83 11.69 o -13 3 1 721.72 694.38 47.28 o -12 3 1 64.51 69.97 10.71 o -11 3 1 435.80 409.91 13.10 o -10 3 1 24.96 26.68 6.53 o -9 3 1 13.93 31.43 6.37 o -8 3 1 2.30 6.08 5.27 o -7 3 1 1114.55 1044.26 43.02 o -6 3 1 999.08 978.22 33.17 o -5 3 1 730.84 640.78 13.31 o -4 3 1 6349.07 6496.66 84.24 o -3 3 1 613.13 611.48 14.18 o -2 3 1 25454.00 28620.11 346.61 o -1 3 1 2247.91 2814.62 55.00 o 0 3 1 15997.42 18298.42 225.16 o 1 3 1 4892.41 5678.45 73.11 o 2 3 1 9023.60 9680.78 121.41 o 3 3 1 5415.12 5373.84 70.49 o 4 3 1 183.20 138.98 7.24 o 5 3 1 1141.40 1250.45 24.89 o 6 3 1 897.54 845.18 16.46 o 7 3 1 3.76 10.58 4.90 o 8 3 1 15.28 22.13 5.73 o 9 3 1 94.32 104.34 9.00 o 10 3 1 119.46 102.61 8.74 o 11 3 1 110.65 97.31 9.57 o 12 3 1 2.38 7.18 6.57 o 13 3 1 0.15 4.57 7.71 o 14 3 1 1.40 17.83 8.65 o 15 3 1 334.55 354.70 48.28 o -15 4 1 818.28 835.70 33.90 o -14 4 1 152.55 155.71 16.30 o -13 4 1 203.74 207.22 16.91 o -12 4 1 1202.93 1098.34 29.73 o -11 4 1 11.81 18.89 6.91 o -10 4 1 218.03 179.01 18.00 o -9 4 1 165.34 150.46 10.74 o -8 4 1 2481.61 2428.51 46.42 o -7 4 1 52.36 65.16 7.52 o -6 4 1 714.28 776.76 20.41 o -5 4 1 699.97 742.52 18.43 o -4 4 1 9400.77 10253.36 130.96 o -3 4 1 0.96 5.88 2.63 o -2 4 1 127.40 110.19 5.35 o -1 4 1 3.34 10.91 2.82 o 0 4 1 90.95 45.06 4.31 o 1 4 1 619.73 765.26 16.56 o 2 4 1 371.84 536.60 11.71 o 3 4 1 185.83 236.42 7.34 o 4 4 1 2633.82 2729.53 35.22 o 5 4 1 299.88 284.75 9.52 o 6 4 1 1736.92 1588.25 27.33 o 7 4 1 228.21 216.20 11.60 o 8 4 1 44.22 41.64 8.46 o 9 4 1 166.89 152.74 11.18 o 10 4 1 18.28 30.32 7.15 o 11 4 1 1835.16 1792.78 41.04 o 12 4 1 2952.00 2995.39 58.47 o 13 4 1 1093.00 1060.72 36.47 o 14 4 1 88.58 127.15 15.36 o 15 4 1 1437.19 1469.58 47.08 o -14 5 1 3.14 15.04 10.09 o -13 5 1 2.97 8.93 8.21 o -12 5 1 0.79 7.41 7.33 o -11 5 1 589.57 594.71 21.82 o -10 5 1 29.40 35.27 7.82 o -9 5 1 184.33 168.98 12.00 o -8 5 1 121.88 121.48 10.48 o -7 5 1 352.30 317.07 18.82 o -6 5 1 20.87 27.79 6.41 o -5 5 1 794.38 775.33 17.65 o -4 5 1 450.29 419.21 14.51 o -3 5 1 526.06 577.81 16.94 o -2 5 1 37.03 40.84 4.61 o -1 5 1 272.81 317.25 13.65 o 0 5 1 950.23 1085.71 20.10 o 1 5 1 450.73 531.30 12.99 o 2 5 1 16.11 20.21 3.97 o 3 5 1 3135.54 3119.54 54.16 o 4 5 1 65.91 72.11 7.46 o 5 5 1 2560.80 2499.92 59.67 o 6 5 1 1.27 5.25 5.50 o 7 5 1 1307.65 1281.11 30.62 o 8 5 1 6.23 7.20 6.16 o 9 5 1 180.54 186.56 12.73 o 10 5 1 12.01 15.43 7.32 o 11 5 1 334.46 339.02 16.77 o 12 5 1 192.90 183.60 13.99 o 13 5 1 0.08 11.14 8.41 o 14 5 1 130.02 138.65 23.35 o -13 6 1 177.30 253.66 31.71 o -12 6 1 401.66 419.45 20.03 o -11 6 1 969.53 1005.97 30.09 o -10 6 1 403.25 432.76 19.40 o -9 6 1 1204.37 1183.70 31.77 o -8 6 1 440.26 410.96 17.90 o -7 6 1 35.69 31.08 9.97 o -6 6 1 2009.39 1783.61 48.01 o -5 6 1 83.86 84.75 11.63 o -4 6 1 2663.71 2512.56 55.46 o -3 6 1 65.11 62.29 7.53 o -2 6 1 252.41 212.45 11.55 o -1 6 1 0.43 0.87 5.16 o 0 6 1 265.78 302.98 10.47 o 1 6 1 133.16 154.29 9.79 o 2 6 1 2447.60 2418.99 45.66 o 3 6 1 52.87 51.70 7.49 o 4 6 1 9.83 8.91 5.95 o 5 6 1 1171.14 1162.13 35.65 o 6 6 1 1132.08 1170.66 36.90 o 7 6 1 1284.37 1264.43 39.36 o 8 6 1 87.09 89.68 13.67 o 9 6 1 977.78 996.18 28.84 o 10 6 1 4.83 10.23 7.15 o 11 6 1 0.32 24.40 8.61 o 12 6 1 925.67 894.88 29.11 o 13 6 1 260.54 296.03 34.30 o -11 7 1 80.82 99.82 16.38 o -10 7 1 60.97 63.28 13.49 o -9 7 1 315.16 291.42 21.62 o -8 7 1 104.37 110.34 15.27 o -7 7 1 170.11 171.77 27.96 o -6 7 1 367.28 370.03 21.33 o -5 7 1 130.29 130.07 16.14 o -4 7 1 3619.00 3455.05 78.04 o -3 7 1 534.76 474.91 17.92 o -2 7 1 408.83 470.12 17.51 o -1 7 1 529.40 435.21 32.00 o 0 7 1 4330.82 4466.58 96.27 o 1 7 1 275.05 292.12 18.31 o 2 7 1 2088.20 2109.13 54.40 o 3 7 1 32.88 23.06 7.03 o 4 7 1 613.77 601.16 20.54 o 5 7 1 2946.11 2660.78 65.06 o 6 7 1 0.37 -4.00 8.03 o 7 7 1 262.85 240.86 18.90 o 8 7 1 47.79 54.23 12.40 o 9 7 1 195.40 194.47 18.35 o 10 7 1 23.06 45.03 11.84 o 11 7 1 188.79 176.04 19.40 o -9 8 1 678.22 811.81 35.27 o -8 8 1 40.72 73.19 14.11 o -7 8 1 600.23 595.24 30.84 o -6 8 1 216.09 228.21 19.21 o -5 8 1 9.85 18.16 15.28 o -4 8 1 525.93 445.94 34.88 o -3 8 1 124.49 113.28 21.91 o -2 8 1 384.45 393.53 31.85 o -1 8 1 169.61 165.45 16.30 o 0 8 1 90.06 78.52 12.68 o 1 8 1 91.20 103.37 13.82 o 2 8 1 30.31 28.86 10.22 o 3 8 1 377.88 328.55 21.33 o 4 8 1 198.02 210.42 27.38 o 5 8 1 371.29 384.67 22.00 o 6 8 1 8.21 13.01 9.96 o 7 8 1 485.38 522.44 45.11 o 8 8 1 61.18 85.12 15.01 o 9 8 1 90.23 110.44 16.68 o -5 9 1 665.28 712.59 47.85 o -4 9 1 105.54 185.05 27.96 o -3 9 1 12.13 22.77 15.85 o -2 9 1 67.84 89.64 21.62 o -1 9 1 63.21 109.84 25.94 o 0 9 1 368.51 386.11 22.93 o 1 9 1 407.42 472.57 25.48 o 2 9 1 27.14 51.50 11.89 o 3 9 1 131.74 128.27 24.21 o 4 9 1 23.21 63.41 20.46 o 5 9 1 35.29 27.38 18.74 o -16 0 2 682.12 547.70 34.30 o -14 0 2 14.53 10.95 9.22 o -12 0 2 908.90 811.67 25.99 o -10 0 2 1554.68 1561.64 37.61 o -8 0 2 487.27 824.90 66.16 o -6 0 2 4916.24 5041.00 74.60 o -4 0 2 539599.81 352860.00 8296.45 o -2 0 2 27439.27 30083.61 629.43 o 0 0 2 215.12 213.69 6.92 o 2 0 2 1998.52 1657.89 24.83 o 4 0 2 44.59 7.49 4.90 o 6 0 2 4624.74 5284.13 78.25 o 8 0 2 109.69 166.86 12.39 o 10 0 2 124.13 127.29 10.01 o 12 0 2 1241.32 1161.43 32.80 o 14 0 2 1585.16 1542.58 42.19 o -16 1 2 43.81 53.90 14.70 o -15 1 2 130.74 144.39 11.52 o -14 1 2 267.85 270.76 13.18 o -13 1 2 61.06 78.53 8.30 o -12 1 2 63.92 67.87 7.68 o -11 1 2 2376.42 2383.31 37.51 o -10 1 2 772.69 773.46 16.54 o -9 1 2 959.04 901.90 20.38 o -8 1 2 3067.49 3027.60 38.25 o -7 1 2 20451.50 23150.29 251.45 o -6 1 2 1535.94 1377.75 18.51 o -5 1 2 7084.96 8352.74 93.15 o -4 1 2 12246.41 12741.66 156.14 o -3 1 2 2637.04 2677.76 35.04 o -2 1 2 1068.88 1025.65 15.34 o -1 1 2 15425.39 16747.32 203.45 o 0 1 2 335.34 383.06 5.44 o 1 1 2 9654.70 10453.53 148.57 o 2 1 2 127.19 123.10 3.16 o 3 1 2 556.60 562.07 10.51 o 4 1 2 777.36 764.20 11.15 o 5 1 2 284.05 356.01 15.85 o 6 1 2 101.33 92.90 3.40 o 7 1 2 8420.13 8955.33 91.90 o 8 1 2 0.22 6.24 2.12 o 9 1 2 4221.28 4239.81 52.07 o 10 1 2 77.71 79.28 5.36 o 11 1 2 1639.31 1505.38 31.13 o 12 1 2 494.81 515.51 14.41 o 13 1 2 1803.80 1870.84 38.31 o 14 1 2 32.15 27.74 8.66 o 15 1 2 1.56 7.51 7.67 o -16 2 2 9.41 13.67 8.66 o -15 2 2 181.95 179.58 41.36 o -14 2 2 76.55 73.47 11.69 o -13 2 2 125.60 131.89 10.30 o -12 2 2 64.65 66.90 7.75 o -11 2 2 303.29 310.95 18.12 o -10 2 2 939.27 965.77 19.76 o -9 2 2 0.25 0.54 4.08 o -8 2 2 25.37 37.01 4.61 o -7 2 2 271.74 257.22 16.13 o -6 2 2 1139.78 1176.92 16.51 o -5 2 2 127.70 122.54 3.96 o -4 2 2 3323.96 3381.92 39.84 o -3 2 2 833.89 805.84 14.11 o -2 2 2 18064.38 18754.02 205.03 o -1 2 2 3988.71 4028.54 46.08 o 0 2 2 5371.24 6596.47 82.75 o 1 2 2 11772.51 12776.91 157.33 o 2 2 2 2270.27 2163.83 34.61 o 3 2 2 11054.74 11360.18 140.81 o 4 2 2 1122.81 1060.08 17.33 o 5 2 2 4564.57 4394.28 51.72 o 6 2 2 0.07 12.88 3.86 o 7 2 2 2648.04 2581.44 33.02 o 8 2 2 0.86 12.17 3.05 o 9 2 2 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