#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222957.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_2222957_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'White, Jonathan M.' _publ_section_title ; 4-Chloroanilinium 2-carboxy-4,5-dichlorobenzoate ; _journal_coeditor_code AT2844 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2111 _journal_volume 65 _journal_year 2009 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.815 _cell_angle_gamma 90.000 _cell_length_a 12.8171 _cell_length_b 7.5954 _cell_length_c 16.0909 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8100 _[local]_cod_data_source_file at2844Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JMWGS139 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.38 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 1 -9 0 166.26 150.98 24.90 o 3 -9 0 35.72 41.94 29.91 o 0 -8 0 241.41 232.78 65.77 o 2 -8 0 111.20 71.27 30.02 o 4 -8 0 698.21 624.41 36.51 o 6 -8 0 54.47 54.01 53.01 o 1 -7 0 194.86 153.99 37.42 o 3 -7 0 508.64 497.43 34.77 o 5 -7 0 174.81 140.87 31.80 o 7 -7 0 579.03 511.61 51.28 o 9 -7 0 71.25 122.45 44.70 o 0 -6 0 118.14 76.04 72.23 o 2 -6 0 124.36 147.10 34.80 o 4 -6 0 400.52 374.30 44.21 o 6 -6 0 114.29 63.85 43.48 o 8 -6 0 81.17 101.06 49.64 o 10 -6 0 535.08 673.65 39.64 o 1 -5 0 1601.89 1583.94 81.10 o 3 -5 0 523.26 469.12 27.50 o 5 -5 0 971.39 778.13 83.93 o 7 -5 0 1373.32 1323.97 67.61 o 9 -5 0 1164.64 1368.65 68.07 o 11 -5 0 694.58 759.12 43.04 o 0 -4 0 2169.14 1424.22 48.54 o 2 -4 0 211.03 170.33 27.03 o 4 -4 0 3279.29 3530.18 161.80 o 6 -4 0 175.34 158.68 39.96 o 8 -4 0 2391.88 2369.97 88.42 o 10 -4 0 446.86 560.26 46.52 o 3 -3 0 2884.44 2459.48 289.36 o 5 -3 0 1980.76 1590.21 82.11 o 7 -3 0 2440.23 2927.99 64.21 o 9 -3 0 2004.35 1918.39 77.60 o 11 -3 0 137.39 139.25 52.54 o 2 -2 0 1721.08 1930.78 84.65 o 4 -2 0 422.27 386.92 34.56 o 10 -2 0 1656.49 1465.57 68.22 o 12 -2 0 56.30 38.61 76.00 o 1 -1 0 2187.78 2518.02 36.91 o 3 -1 0 6256.18 7292.68 61.30 o 5 -1 0 120.97 115.88 23.09 o 7 -1 0 1918.68 2075.92 68.17 o 9 -1 0 311.49 288.88 31.25 o 11 -1 0 698.87 146.89 75.79 o 13 -1 0 95.75 -1.77 16.19 o 2 0 0 0.51 8.53 17.30 o 4 0 0 7046.05 6981.45 57.91 o 6 0 0 1308.76 1510.65 50.18 o 8 0 0 522.88 427.13 26.05 o 10 0 0 5.62 -9.11 24.81 o 12 0 0 916.62 852.65 61.25 o 14 0 0 34.25 18.79 52.12 o 1 1 0 2220.54 2368.17 32.44 o 3 1 0 5917.34 7272.85 67.77 o 5 1 0 136.07 116.60 19.79 o 7 1 0 1877.56 1940.87 61.20 o 9 1 0 356.39 353.39 24.88 o 11 1 0 653.51 265.88 71.56 o 13 1 0 100.80 121.09 33.69 o 0 2 0 7262.22 7247.47 83.26 o 4 2 0 367.98 379.90 22.72 o 6 2 0 1825.02 2005.78 53.14 o 8 2 0 348.04 325.97 23.68 o 10 2 0 1795.76 1967.14 663.79 o 12 2 0 49.40 48.11 27.94 o 14 2 0 3.97 0.77 1.72 o 1 3 0 8187.09 7717.57 1455.08 o 7 3 0 2460.40 2505.82 55.44 o 9 3 0 2075.27 2321.13 62.28 o 11 3 0 133.36 163.78 35.60 o 13 3 0 33.90 37.22 48.36 o 6 4 0 103.65 107.17 32.21 o 8 4 0 2424.67 2434.68 61.20 o 10 4 0 454.18 661.07 34.83 o 12 4 0 403.82 421.50 51.99 o 7 5 0 1555.59 1586.32 54.44 o 9 5 0 1394.76 1125.15 47.54 o 11 5 0 615.75 1034.92 58.79 o 4 6 0 405.53 457.48 59.14 o 6 6 0 100.02 75.16 51.01 o 8 6 0 68.84 73.38 43.35 o 5 7 0 148.83 225.65 49.99 o 7 7 0 534.79 533.90 40.03 o -3 -9 1 111.12 102.87 30.72 o -1 -9 1 134.41 122.01 43.01 o 1 -9 1 316.51 313.93 44.33 o 3 -9 1 222.45 159.69 38.56 o -6 -8 1 38.77 52.72 48.40 o -4 -8 1 947.98 950.79 41.66 o -2 -8 1 21.33 16.26 25.35 o 0 -8 1 497.80 558.65 38.37 o 2 -8 1 8.47 14.97 42.20 o 4 -8 1 180.49 211.55 32.46 o 6 -8 1 63.18 69.25 54.68 o -9 -7 1 129.39 148.37 27.67 o -7 -7 1 35.74 21.02 30.34 o -5 -7 1 332.34 278.58 38.83 o -3 -7 1 294.80 293.63 28.91 o -1 -7 1 71.99 68.30 35.44 o 1 -7 1 2189.53 1877.97 110.86 o 3 -7 1 114.77 99.10 34.72 o 5 -7 1 423.51 353.84 37.31 o 7 -7 1 307.06 333.09 41.37 o 9 -7 1 92.89 105.49 26.51 o -10 -6 1 153.03 201.86 40.01 o -8 -6 1 11.54 2.97 49.05 o -6 -6 1 586.92 509.14 50.19 o -4 -6 1 52.61 56.59 28.55 o -2 -6 1 19.16 17.23 39.61 o 0 -6 1 561.50 429.95 42.29 o 2 -6 1 567.99 506.26 53.37 o 4 -6 1 34.31 21.63 45.25 o 6 -6 1 317.02 311.05 42.86 o 8 -6 1 6.74 1.39 15.89 o 10 -6 1 371.74 354.89 40.54 o -11 -5 1 320.49 400.78 40.63 o -9 -5 1 2345.81 2795.30 93.36 o -7 -5 1 1383.82 1360.34 71.06 o -5 -5 1 1056.06 913.22 51.66 o -3 -5 1 701.73 624.69 34.37 o -1 -5 1 378.19 250.82 30.04 o 1 -5 1 5572.30 5709.51 210.12 o 3 -5 1 1026.87 907.88 40.30 o 5 -5 1 3960.31 3030.10 127.49 o 7 -5 1 44.14 84.05 74.31 o 9 -5 1 197.30 211.07 57.53 o -10 -4 1 549.05 618.88 56.67 o -8 -4 1 1256.66 1525.63 53.27 o -6 -4 1 963.81 936.29 64.09 o -4 -4 1 1369.81 1229.34 35.54 o -2 -4 1 17.90 11.12 27.38 o 0 -4 1 244.57 185.45 29.35 o 2 -4 1 859.23 733.03 40.85 o 4 -4 1 1047.96 786.12 40.34 o 6 -4 1 2286.08 2083.24 266.24 o 8 -4 1 431.50 388.25 51.75 o 10 -4 1 325.53 375.01 46.92 o -11 -3 1 342.49 232.32 157.82 o -7 -3 1 245.91 307.62 39.57 o -5 -3 1 2753.78 2295.82 97.98 o -3 -3 1 1852.25 1710.04 38.94 o -1 -3 1 3615.02 3660.75 64.70 o 1 -3 1 16238.48 14065.26 123.00 o 3 -3 1 2120.47 1871.93 178.82 o 5 -3 1 130.69 85.22 66.12 o 9 -3 1 962.28 853.67 63.18 o 11 -3 1 15.08 17.96 41.71 o -14 -2 1 273.91 55.17 47.33 o -12 -2 1 109.83 71.35 74.51 o -10 -2 1 482.04 343.52 179.50 o -6 -2 1 3483.33 3580.01 134.56 o -4 -2 1 2345.12 2519.07 86.31 o -2 -2 1 721.92 912.02 25.01 o 0 -2 1 6138.92 5737.01 61.97 o 2 -2 1 143.92 184.65 13.33 o 4 -2 1 2882.52 3105.36 72.94 o 6 -2 1 973.28 1043.50 46.68 o 10 -2 1 554.16 425.23 78.78 o 12 -2 1 73.25 3.84 68.18 o -13 -1 1 43.17 5.02 52.17 o -5 -1 1 1182.03 1129.00 34.43 o -3 -1 1 11339.77 14032.65 934.61 o -1 -1 1 2667.40 2614.13 27.03 o 1 -1 1 1465.22 1783.27 39.39 o 3 -1 1 2915.23 3516.35 41.56 o 5 -1 1 1280.31 1270.18 43.32 o 7 -1 1 1362.01 1181.94 29.49 o 9 -1 1 1572.54 1499.19 47.71 o -14 0 1 0.16 -3.76 287.95 o -12 0 1 1204.16 1454.75 152.20 o -10 0 1 38.83 41.73 29.71 o -8 0 1 4727.29 4261.05 63.98 o -6 0 1 748.13 935.44 133.86 o -4 0 1 4204.26 4818.41 122.83 o -2 0 1 442.93 556.34 54.03 o 0 0 1 227.10 247.40 10.26 o 2 0 1 75.79 81.23 7.09 o 4 0 1 6437.73 8334.47 93.31 o 6 0 1 226.54 240.00 29.87 o 8 0 1 4656.48 4659.38 249.24 o 10 0 1 15.08 29.50 30.60 o 12 0 1 15.35 13.35 35.63 o 14 0 1 14.38 3.29 41.72 o -15 1 1 190.07 196.62 37.22 o -13 1 1 42.56 16.29 33.55 o -11 1 1 901.86 967.76 36.42 o -9 1 1 277.41 218.25 23.81 o -7 1 1 228.31 217.13 36.72 o -5 1 1 1005.65 1063.19 115.33 o -3 1 1 11252.92 13668.08 109.75 o 1 1 1 1655.25 1869.60 38.59 o 3 1 1 2795.11 3544.03 54.74 o 5 1 1 1434.78 1616.33 47.57 o 7 1 1 1176.21 1008.30 26.99 o 9 1 1 1423.75 1444.16 56.37 o 11 1 1 739.16 832.91 36.72 o 13 1 1 49.43 3.72 36.34 o -12 2 1 127.17 160.76 31.23 o -10 2 1 529.10 538.35 146.66 o -8 2 1 294.34 276.50 23.14 o -6 2 1 3244.57 3331.25 65.45 o -4 2 1 2378.27 2366.52 40.65 o 0 2 1 5636.22 5695.21 55.09 o 6 2 1 917.99 934.22 40.27 o 8 2 1 2184.12 2235.24 44.55 o 10 2 1 440.20 488.07 124.92 o 12 2 1 99.63 64.03 29.00 o 14 2 1 387.03 378.35 34.23 o -13 3 1 19.16 12.46 49.59 o -11 3 1 324.63 300.46 107.47 o -9 3 1 555.33 633.41 33.94 o -7 3 1 153.29 145.83 23.72 o -1 3 1 3995.33 3383.98 77.14 o 1 3 1 15657.22 18349.76 161.22 o 7 3 1 164.13 175.87 26.28 o 9 3 1 871.94 779.23 66.05 o 11 3 1 13.94 14.01 32.21 o 13 3 1 29.28 7.90 13.68 o -12 4 1 317.15 320.97 51.27 o -10 4 1 593.54 730.95 35.62 o -8 4 1 1052.55 1136.07 41.33 o 8 4 1 529.12 549.00 33.11 o 10 4 1 355.50 281.36 48.32 o 12 4 1 28.83 25.58 41.01 o -9 5 1 2366.23 2076.27 55.24 o -7 5 1 1234.52 1303.49 52.39 o 7 5 1 40.26 36.59 55.90 o 9 5 1 114.61 86.13 45.87 o 11 5 1 13.65 20.05 54.90 o -8 6 1 26.13 30.19 41.60 o 4 6 1 43.53 31.48 57.91 o 6 6 1 336.02 364.73 50.33 o 8 6 1 9.29 8.07 42.24 o -7 7 1 17.44 13.20 41.83 o 7 7 1 369.85 372.44 38.47 o -3 -9 2 35.86 38.30 28.89 o -1 -9 2 120.05 118.50 28.41 o 1 -9 2 11.29 14.40 27.97 o 3 -9 2 107.09 49.35 41.53 o -8 -8 2 489.12 701.90 35.17 o -6 -8 2 126.88 134.69 42.39 o -4 -8 2 286.55 250.34 58.17 o -2 -8 2 40.72 51.93 31.13 o 0 -8 2 376.53 333.30 26.90 o 2 -8 2 99.67 82.65 31.69 o 4 -8 2 39.78 32.82 64.47 o 6 -8 2 38.82 38.90 58.38 o -9 -7 2 8.46 6.83 26.37 o -7 -7 2 196.69 217.65 32.95 o -5 -7 2 80.88 62.78 30.81 o -3 -7 2 417.44 405.36 30.31 o -1 -7 2 118.62 84.48 34.48 o 1 -7 2 956.28 785.18 42.46 o 3 -7 2 154.50 135.11 72.32 o 5 -7 2 523.47 550.38 40.03 o 7 -7 2 276.40 312.69 57.08 o -10 -6 2 162.74 197.86 28.04 o -8 -6 2 256.01 309.27 55.41 o -6 -6 2 791.76 809.28 31.53 o -4 -6 2 988.36 974.03 37.95 o -2 -6 2 2482.56 2270.24 62.56 o 0 -6 2 26.15 31.59 44.07 o 2 -6 2 1309.27 1222.18 98.44 o 4 -6 2 331.67 295.70 47.87 o 6 -6 2 808.05 935.40 65.03 o 8 -6 2 197.16 212.49 51.19 o 10 -6 2 817.23 1104.28 39.08 o -13 -5 2 81.64 73.39 34.82 o -11 -5 2 370.86 364.42 39.82 o -9 -5 2 649.71 690.82 32.84 o -7 -5 2 1094.53 1127.89 73.15 o -5 -5 2 846.70 771.38 37.54 o -3 -5 2 1147.88 1056.34 37.79 o -1 -5 2 482.17 441.80 51.21 o 1 -5 2 423.97 354.11 33.75 o 3 -5 2 463.29 371.12 48.40 o 5 -5 2 4674.07 3463.92 139.88 o 7 -5 2 1522.47 1497.03 75.12 o 9 -5 2 1012.29 1036.93 58.79 o -12 -4 2 304.96 306.58 48.08 o -10 -4 2 402.16 462.07 53.72 o -8 -4 2 459.10 574.53 42.94 o -6 -4 2 405.50 328.49 31.09 o -4 -4 2 1116.45 1134.56 37.75 o -2 -4 2 357.98 288.25 34.50 o 0 -4 2 2814.63 2786.48 71.83 o 2 -4 2 433.36 342.33 25.66 o 4 -4 2 723.87 532.64 29.09 o 6 -4 2 560.69 399.81 38.55 o 8 -4 2 156.40 112.60 37.26 o 10 -4 2 63.08 68.51 32.97 o -11 -3 2 199.61 216.79 49.59 o -9 -3 2 1365.30 1685.75 56.02 o -7 -3 2 1346.92 1498.95 151.75 o -5 -3 2 3101.92 2795.06 108.72 o -3 -3 2 2905.42 2757.57 228.07 o -1 -3 2 1041.68 873.41 35.81 o 1 -3 2 969.32 1113.52 73.60 o 3 -3 2 3879.54 3410.86 60.15 o 5 -3 2 2519.18 2044.24 93.75 o 9 -3 2 485.71 464.06 61.84 o 11 -3 2 121.03 118.69 41.17 o -8 -2 2 413.86 451.27 30.98 o -6 -2 2 618.73 533.44 82.20 o -4 -2 2 1879.14 1930.23 132.32 o -2 -2 2 21022.36 19334.11 576.64 o 0 -2 2 2301.75 2280.52 43.24 o 2 -2 2 21369.35 22490.71 135.59 o 4 -2 2 88.49 57.37 23.39 o 6 -2 2 17299.34 18123.79 187.93 o 12 -2 2 323.02 324.54 44.36 o -15 -1 2 140.66 13.90 36.13 o -13 -1 2 120.15 129.34 63.98 o -11 -1 2 204.11 212.98 72.64 o -5 -1 2 4903.16 4060.69 94.95 o -3 -1 2 29100.06 27306.15 2563.55 o 1 -1 2 3181.31 3771.20 65.08 o 3 -1 2 1851.35 2003.58 27.28 o 5 -1 2 905.20 963.07 39.84 o 7 -1 2 1291.61 1308.02 33.32 o 11 -1 2 495.95 621.11 215.67 o -14 0 2 4.19 -1.19 33.03 o -12 0 2 6.82 2.47 18.66 o -10 0 2 152.55 149.27 25.76 o -8 0 2 1703.58 1583.95 38.56 o -6 0 2 1114.62 1414.87 207.09 o -4 0 2 111808.93 81018.50 4144.40 o -2 0 2 5767.93 4803.07 320.70 o 0 0 2 168.12 183.71 11.77 o 2 0 2 8837.93 11713.25 91.92 o 4 0 2 771.52 742.81 33.23 o 6 0 2 58.89 44.38 35.16 o 8 0 2 263.20 271.11 23.90 o 10 0 2 47.77 48.40 31.42 o 12 0 2 18.64 8.57 45.36 o 14 0 2 46.27 46.30 26.94 o -15 1 2 150.93 271.99 44.80 o -13 1 2 170.31 116.75 59.85 o -11 1 2 149.99 117.87 25.85 o -9 1 2 810.36 832.82 33.59 o -7 1 2 65.23 115.36 54.70 o -5 1 2 4965.33 5152.72 72.48 o 1 1 2 3343.98 3649.06 63.35 o 3 1 2 1714.31 1960.48 46.76 o 5 1 2 769.31 896.27 40.10 o 7 1 2 1482.78 1457.49 41.18 o 9 1 2 1166.15 1198.00 41.00 o 11 1 2 453.97 515.18 54.43 o 13 1 2 247.39 45.74 38.92 o -14 2 2 24.10 39.96 49.59 o -12 2 2 174.50 185.63 27.46 o -10 2 2 1884.97 1970.07 55.98 o -8 2 2 459.36 418.55 24.44 o 0 2 2 2574.24 2783.61 66.59 o 4 2 2 94.51 92.06 29.47 o 6 2 2 17519.63 16302.16 123.49 o 8 2 2 62.93 49.98 25.76 o 10 2 2 827.45 834.28 202.15 o 12 2 2 272.04 331.71 35.90 o -13 3 2 1175.39 2045.76 59.95 o -11 3 2 211.14 321.94 28.60 o -9 3 2 1309.28 1551.14 49.07 o -1 3 2 884.48 636.57 52.76 o 7 3 2 93.21 105.22 26.03 o 9 3 2 462.92 532.24 68.39 o 11 3 2 135.43 136.05 42.49 o 13 3 2 208.79 194.00 26.44 o -12 4 2 332.40 427.84 29.86 o -10 4 2 360.11 377.75 28.74 o -8 4 2 509.43 585.01 30.15 o -4 4 2 932.83 1179.08 37.27 o 8 4 2 173.96 164.15 34.06 o 10 4 2 56.32 45.57 55.54 o 12 4 2 53.51 32.94 33.92 o -9 5 2 576.55 618.10 33.62 o -5 5 2 714.67 783.15 36.36 o -3 5 2 986.86 997.32 37.44 o 7 5 2 1572.35 1512.03 53.78 o 9 5 2 992.88 813.61 46.69 o 11 5 2 38.72 28.39 39.86 o -8 6 2 257.61 245.08 43.27 o 4 6 2 350.86 339.96 58.21 o 6 6 2 884.60 957.19 51.19 o 8 6 2 168.92 177.61 42.78 o 10 6 2 758.55 961.41 47.52 o 3 7 2 114.82 160.38 53.32 o 5 7 2 498.22 686.87 45.62 o 7 7 2 225.71 241.11 37.75 o 6 8 2 42.62 41.76 35.46 o -3 -9 3 10.86 -4.11 22.37 o -1 -9 3 67.66 41.35 30.19 o 1 -9 3 19.77 15.86 46.77 o -8 -8 3 94.70 155.15 24.01 o -6 -8 3 3.08 9.17 37.77 o -4 -8 3 12.07 21.99 30.97 o -2 -8 3 47.19 33.83 28.46 o 0 -8 3 77.14 44.36 26.43 o 2 -8 3 16.92 1.81 36.61 o -9 -7 3 57.50 75.74 27.61 o -7 -7 3 462.66 509.14 44.30 o -5 -7 3 333.61 347.35 43.00 o -3 -7 3 1587.15 1633.98 54.77 o -1 -7 3 1111.04 1068.18 37.68 o 1 -7 3 923.03 1045.30 144.38 o 3 -7 3 413.06 407.50 45.87 o 5 -7 3 465.63 464.44 71.82 o 7 -7 3 292.32 293.91 54.92 o -10 -6 3 351.60 464.43 26.20 o -8 -6 3 138.44 138.06 27.67 o -6 -6 3 379.72 381.92 30.35 o -4 -6 3 9.29 13.83 28.83 o -2 -6 3 298.45 218.40 38.02 o 0 -6 3 36.02 11.82 51.09 o 2 -6 3 958.24 925.49 61.11 o 4 -6 3 451.32 367.64 51.19 o 8 -6 3 585.71 610.91 52.27 o 10 -6 3 35.26 42.01 35.06 o -13 -5 3 130.71 132.44 33.78 o -11 -5 3 327.79 462.08 46.96 o -9 -5 3 39.16 36.60 33.94 o -7 -5 3 101.79 102.25 42.74 o -5 -5 3 82.43 95.49 40.18 o -3 -5 3 2622.29 2367.74 87.30 o -1 -5 3 687.17 661.14 61.61 o 1 -5 3 5896.54 5067.38 419.92 o 3 -5 3 715.04 604.75 53.95 o 5 -5 3 159.93 153.41 147.39 o 7 -5 3 1912.32 2012.55 46.77 o 9 -5 3 5.86 -2.81 33.54 o -12 -4 3 929.70 1083.37 57.18 o -10 -4 3 92.22 45.59 63.77 o -8 -4 3 304.57 298.11 38.61 o -6 -4 3 310.14 244.44 33.18 o -4 -4 3 919.70 824.29 67.69 o -2 -4 3 322.98 285.50 45.12 o 0 -4 3 284.53 284.87 27.48 o 2 -4 3 2105.66 1967.99 206.66 o 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