#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/44/2224445.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_2224445_Fobs loop_ _publ_author_name 'Susindran, V.' 'Athimoolam, S.' 'Bahadur, S. Asath' 'Sridhar, B.' _publ_section_title ; 2-Carboxyanilinium bromide monohydrate ; _journal_coeditor_code SJ2678 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3247 _journal_page_last o3248 _journal_volume 65 _journal_year 2009 _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 91.569 _cell_angle_gamma 90.000 _cell_length_a 23.5151 _cell_length_b 4.8923 _cell_length_c 16.5222 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file sj2678Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AC51m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.00 _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 5178.71 6426.82 327.93 o 4 0 0 3940.22 4894.87 249.16 o 6 0 0 18073.81 21101.11 621.77 o 8 0 0 117648.07 150926.91 4942.81 o 10 0 0 28152.09 34533.00 1120.28 o 12 0 0 743.94 1065.80 35.17 o 14 0 0 50.28 79.30 10.48 o 16 0 0 21409.77 25905.44 765.29 o 18 0 0 5183.69 5719.53 171.91 o 20 0 0 5370.71 6270.11 239.28 o 22 0 0 43.73 120.41 46.19 o 24 0 0 2743.72 3055.80 221.03 o 26 0 0 2986.69 2838.86 149.50 o 1 1 0 137.65 133.78 4.89 o 3 1 0 6052.92 6065.78 121.02 o 5 1 0 392.70 452.69 11.22 o 7 1 0 2362.66 2663.58 52.82 o 9 1 0 3449.59 3635.95 77.11 o 11 1 0 3876.88 4287.21 90.99 o 13 1 0 478.44 584.51 24.54 o 15 1 0 847.21 994.60 24.47 o 17 1 0 3225.26 3470.82 74.95 o 19 1 0 301.84 312.41 12.54 o 21 1 0 369.04 371.54 15.37 o 23 1 0 5.76 26.34 10.69 o 25 1 0 346.90 351.97 19.98 o 27 1 0 544.46 551.00 28.95 o 0 2 0 37146.02 36788.16 963.92 o 2 2 0 6988.98 6838.37 127.06 o 4 2 0 2662.34 2803.26 61.38 o 6 2 0 12054.48 12593.38 275.82 o 8 2 0 10803.08 11373.03 243.37 o 10 2 0 9694.00 10091.15 216.17 o 12 2 0 2553.15 2697.22 54.78 o 14 2 0 2135.86 2090.28 46.91 o 16 2 0 8173.64 8816.47 228.08 o 18 2 0 284.10 315.76 15.96 o 20 2 0 2098.42 2224.93 57.88 o 22 2 0 20.90 20.25 12.71 o 24 2 0 410.36 396.59 20.32 o 26 2 0 421.48 415.26 26.45 o 1 3 0 10204.67 9501.56 176.85 o 3 3 0 1635.12 1517.08 32.27 o 5 3 0 736.46 681.09 18.07 o 7 3 0 4615.27 4346.42 88.17 o 9 3 0 4479.01 4094.89 89.36 o 11 3 0 4429.06 4344.30 94.93 o 13 3 0 124.96 143.51 9.67 o 15 3 0 181.36 193.80 11.22 o 17 3 0 3390.32 3328.14 75.04 o 19 3 0 3375.18 3334.09 90.22 o 21 3 0 1484.18 1336.26 41.78 o 23 3 0 152.28 144.43 16.53 o 0 4 0 23.17 29.46 10.55 o 2 4 0 23.87 23.21 7.32 o 4 4 0 10.07 16.95 7.08 o 6 4 0 16.84 27.40 7.41 o 8 4 0 266.96 244.90 10.53 o 10 4 0 27.11 19.23 8.55 o 12 4 0 48.54 64.04 10.26 o 14 4 0 15.72 22.79 11.33 o 16 4 0 18.99 15.88 13.40 o 18 4 0 31.42 19.80 14.33 o 20 4 0 125.84 119.86 17.58 o 1 5 0 1414.43 1593.96 50.56 o 3 5 0 164.34 163.45 16.36 o 5 5 0 2.55 1.43 14.59 o 7 5 0 560.75 614.35 27.82 o 9 5 0 1520.88 1648.83 52.79 o 11 5 0 773.80 855.73 41.55 o 13 5 0 0.84 -7.07 25.41 o -27 1 1 293.71 339.08 25.75 o -25 1 1 1499.74 1521.10 47.22 o -23 1 1 7949.20 8887.53 233.09 o -21 1 1 1183.55 1245.10 31.55 o -19 1 1 5.04 19.01 9.09 o -17 1 1 9302.18 10570.55 221.74 o -15 1 1 11516.50 12933.13 270.54 o -13 1 1 13078.51 14904.19 311.57 o -11 1 1 84.77 87.80 8.78 o -9 1 1 3457.65 3681.19 78.00 o -7 1 1 52613.36 60161.63 1249.54 o -5 1 1 8318.45 9053.55 193.24 o -3 1 1 16979.83 18409.95 392.26 o -1 1 1 3028.42 2898.11 63.27 o 1 1 1 4696.39 4741.19 87.83 o 3 1 1 38680.19 41936.63 829.05 o 5 1 1 37717.77 42426.38 827.37 o 7 1 1 1264.20 1427.07 36.16 o 9 1 1 7372.24 8389.09 176.77 o 11 1 1 10419.64 11243.04 235.07 o 13 1 1 30798.64 35620.72 741.99 o 15 1 1 3269.84 3538.52 75.94 o 17 1 1 756.19 828.63 23.37 o 19 1 1 7103.70 8008.48 169.15 o 21 1 1 9074.16 10236.36 215.77 o 23 1 1 1289.51 1318.10 36.00 o 25 1 1 179.44 221.61 17.29 o 27 1 1 1131.28 1118.52 44.56 o -26 2 1 1518.76 1584.86 62.84 o -24 2 1 1454.04 1420.71 43.99 o -22 2 1 799.27 776.15 26.54 o -20 2 1 1190.29 1176.84 44.09 o -18 2 1 3873.85 3955.34 123.70 o -16 2 1 4945.96 5049.46 119.23 o -14 2 1 1366.67 1318.57 34.72 o -12 2 1 5894.68 6089.67 131.89 o -10 2 1 1664.67 1669.73 37.92 o -8 2 1 5557.99 5620.05 120.99 o -6 2 1 5462.72 4863.89 104.88 o -4 2 1 15658.37 15481.79 309.49 o -2 2 1 509.68 450.57 10.90 o 0 2 1 5273.92 4840.45 90.27 o 2 2 1 6510.00 6035.09 112.41 o 4 2 1 48556.06 48961.46 974.92 o 6 2 1 55.90 48.60 5.77 o 8 2 1 2116.14 2205.87 44.57 o 10 2 1 6476.73 6351.09 136.58 o 12 2 1 14062.17 14455.32 304.02 o 14 2 1 2161.34 2129.97 44.29 o 16 2 1 1568.03 1544.12 40.22 o 18 2 1 599.10 598.29 20.95 o 20 2 1 2882.76 2848.79 77.43 o 22 2 1 794.94 788.88 28.25 o 24 2 1 47.51 67.20 14.43 o 26 2 1 176.66 173.39 17.42 o -23 3 1 354.07 324.04 19.69 o -21 3 1 113.20 91.30 14.55 o -19 3 1 14.93 37.33 13.38 o -17 3 1 1882.37 1969.79 46.99 o -15 3 1 517.63 488.20 17.16 o -13 3 1 36.94 39.59 8.54 o -11 3 1 306.30 325.64 12.30 o -9 3 1 217.18 230.73 9.65 o -7 3 1 4815.84 4860.31 98.60 o -5 3 1 26.04 33.80 5.46 o -3 3 1 660.71 696.21 16.93 o -1 3 1 204.93 216.43 7.54 o 1 3 1 1176.03 1132.20 24.83 o 3 3 1 4171.29 4479.20 84.12 o 5 3 1 1153.42 1258.39 25.40 o 7 3 1 17.61 17.65 5.73 o 9 3 1 809.11 826.13 21.46 o 11 3 1 905.33 925.04 24.02 o 13 3 1 1506.36 1578.04 37.74 o 15 3 1 9.15 17.15 9.30 o 17 3 1 82.02 85.33 11.16 o 19 3 1 451.05 426.49 20.07 o 21 3 1 247.50 251.52 17.03 o 23 3 1 174.23 192.41 17.12 o -20 4 1 6.62 10.82 18.32 o -18 4 1 214.84 184.90 18.21 o -16 4 1 2209.12 2074.14 55.23 o -14 4 1 2333.90 2229.55 52.06 o -12 4 1 712.08 650.07 22.76 o -10 4 1 97.35 103.35 10.04 o -8 4 1 2046.30 2098.32 54.66 o -6 4 1 6074.43 6126.33 152.15 o -4 4 1 3147.73 3238.81 81.56 o -2 4 1 100.85 106.00 9.78 o 0 4 1 1801.27 1777.45 46.68 o 2 4 1 4877.85 4915.82 121.43 o 4 4 1 6636.07 6990.06 171.47 o 6 4 1 565.28 565.26 17.91 o 8 4 1 23.21 25.31 8.53 o 10 4 1 5409.50 5386.03 119.56 o 12 4 1 3784.57 3753.26 91.63 o 14 4 1 998.00 1010.01 33.72 o 16 4 1 0.92 7.94 13.36 o 18 4 1 1293.76 1187.76 45.40 o 20 4 1 2122.97 2100.96 68.86 o -13 5 1 56.12 47.21 26.38 o -11 5 1 1.40 17.51 20.25 o -9 5 1 24.05 33.20 19.00 o -7 5 1 250.45 323.03 19.97 o -5 5 1 58.83 61.55 15.41 o -3 5 1 96.92 118.16 16.47 o -1 5 1 82.53 127.90 15.56 o 1 5 1 356.63 409.23 20.95 o 3 5 1 214.88 248.12 17.86 o 5 5 1 108.79 125.07 16.06 o 7 5 1 134.73 161.87 17.10 o 9 5 1 87.24 112.08 17.36 o 11 5 1 240.29 245.96 29.29 o 13 5 1 66.19 78.64 27.42 o -26 0 2 3.91 -4.27 17.98 o -24 0 2 1538.81 1596.61 67.53 o -22 0 2 4837.02 5296.09 220.23 o -20 0 2 8352.38 9575.82 286.11 o -18 0 2 1196.70 1198.60 41.74 o -16 0 2 359.34 456.11 27.18 o -14 0 2 35700.98 43484.65 1282.04 o -12 0 2 21706.71 25324.62 745.84 o -10 0 2 715.68 600.15 22.02 o -8 0 2 7054.62 8620.23 369.98 o -6 0 2 12785.41 15944.89 781.25 o -4 0 2 58347.65 52118.24 1884.39 o -2 0 2 783.08 847.16 43.40 o 0 0 2 15066.70 14001.66 493.67 o 2 0 2 9234.06 8492.52 221.55 o 4 0 2 16709.86 18553.78 556.86 o 6 0 2 39232.85 46534.20 2361.43 o 8 0 2 53614.18 63142.69 1858.49 o 10 0 2 19.48 29.97 5.93 o 12 0 2 7870.86 8738.24 279.96 o 14 0 2 24474.83 29225.53 1054.60 o 16 0 2 14025.85 16512.40 1165.44 o 18 0 2 1845.05 2049.52 98.91 o 20 0 2 1683.63 1739.00 75.32 o 22 0 2 3476.14 4066.81 372.94 o 24 0 2 6859.67 7203.25 360.08 o 26 0 2 737.79 757.38 45.01 o -27 1 2 309.70 300.55 19.48 o -25 1 2 91.74 98.78 14.06 o -23 1 2 616.19 653.56 24.17 o -21 1 2 1719.21 1838.76 42.90 o -19 1 2 1269.55 1359.34 33.00 o -17 1 2 51.74 47.92 7.84 o -15 1 2 165.09 167.48 8.68 o -13 1 2 4976.17 5171.26 109.53 o -11 1 2 3835.60 4310.63 91.19 o -9 1 2 4475.73 4853.72 101.90 o -7 1 2 780.50 752.58 17.43 o -5 1 2 13119.14 13169.68 281.32 o -3 1 2 15492.16 14644.91 312.26 o -1 1 2 4491.97 4626.96 100.97 o 1 1 2 25.30 31.16 2.66 o 3 1 2 37838.74 37926.46 699.86 o 5 1 2 70.03 85.26 8.07 o 7 1 2 476.07 397.54 9.78 o 9 1 2 3345.24 3872.44 89.44 o 11 1 2 1984.25 2241.44 48.69 o 13 1 2 1317.83 1309.69 33.02 o 15 1 2 53.71 61.75 8.63 o 17 1 2 5513.28 6022.36 127.71 o 19 1 2 1.19 1.29 8.20 o 21 1 2 1820.44 1923.23 48.37 o 23 1 2 335.72 377.08 16.53 o 25 1 2 667.19 691.65 27.96 o 27 1 2 13.61 7.41 19.27 o -26 2 2 21.54 25.76 15.60 o -24 2 2 1027.36 1067.84 42.81 o -22 2 2 1242.70 1326.34 62.06 o -20 2 2 4240.01 4403.91 124.40 o -18 2 2 185.36 205.62 15.42 o -16 2 2 588.68 580.35 22.51 o -14 2 2 3286.25 3567.21 85.17 o -12 2 2 5267.48 5319.44 124.82 o -10 2 2 4300.75 4225.15 91.89 o -8 2 2 381.40 402.22 12.40 o -6 2 2 1450.96 1470.66 33.11 o -4 2 2 11793.95 11948.12 238.99 o -2 2 2 15915.29 15962.55 319.30 o 0 2 2 1805.08 1698.62 34.81 o 2 2 2 3975.39 4056.61 81.15 o 4 2 2 1796.33 1625.58 33.59 o 6 2 2 6799.35 6527.27 121.41 o 8 2 2 11417.50 12599.98 246.96 o 10 2 2 223.00 230.32 8.08 o 12 2 2 700.33 709.31 18.54 o 14 2 2 4097.67 4201.31 83.94 o 16 2 2 5785.98 6163.05 131.15 o 18 2 2 1993.27 2080.12 57.79 o 20 2 2 682.13 636.60 24.43 o 22 2 2 2320.14 2348.87 65.41 o 24 2 2 2248.62 2285.20 64.78 o 26 2 2 91.02 102.42 21.11 o -23 3 2 268.80 268.07 18.93 o -21 3 2 2078.58 2001.11 52.89 o -19 3 2 5758.49 5609.53 133.26 o -17 3 2 470.36 407.54 17.60 o -15 3 2 513.43 512.63 18.03 o -13 3 2 12189.57 11558.13 248.73 o -11 3 2 13163.03 12962.21 278.16 o -9 3 2 1413.22 1276.44 30.76 o -7 3 2 2017.48 2006.09 45.42 o -5 3 2 9622.72 9592.53 207.90 o -3 3 2 22487.26 22283.82 446.14 o -1 3 2 760.71 609.76 15.43 o 1 3 2 533.44 501.73 12.19 o 3 3 2 5302.53 5169.74 103.84 o 5 3 2 11399.51 10994.27 219.14 o 7 3 2 8025.71 7843.44 146.27 o 9 3 2 1131.19 1134.93 25.65 o 11 3 2 771.60 719.04 22.00 o 13 3 2 5722.62 5541.09 120.75 o 15 3 2 3433.70 3348.07 81.61 o 17 3 2 2212.61 2111.92 53.65 o 19 3 2 78.71 57.00 12.12 o 21 3 2 617.48 552.08 24.47 o 23 3 2 1374.74 1372.36 44.00 o -20 4 2 59.23 43.66 18.78 o -18 4 2 114.80 103.36 15.70 o -16 4 2 1.29 3.21 13.20 o -14 4 2 8.06 23.02 12.46 o -12 4 2 241.61 252.27 14.79 o -10 4 2 0.54 -3.76 10.86 o -8 4 2 80.92 99.12 10.62 o -6 4 2 0.65 13.70 9.12 o -4 4 2 125.61 129.34 9.88 o -2 4 2 9.05 5.21 8.12 o 0 4 2 137.23 131.33 10.27 o 2 4 2 14.28 20.71 8.77 o 4 4 2 7.36 6.95 8.83 o 6 4 2 20.15 20.62 8.97 o 8 4 2 16.28 11.54 8.41 o 10 4 2 12.14 27.47 9.24 o 12 4 2 179.08 149.62 13.59 o 14 4 2 31.02 26.09 12.58 o 16 4 2 42.04 51.42 13.67 o 18 4 2 4.34 28.13 19.03 o 20 4 2 0.41 32.38 15.83 o -13 5 2 1094.26 1137.95 41.08 o -11 5 2 1138.92 1192.10 50.05 o -9 5 2 302.96 337.48 24.61 o -7 5 2 37.48 60.95 16.08 o -5 5 2 1410.16 1559.85 50.11 o -3 5 2 3186.28 3547.78 102.73 o -1 5 2 158.22 184.47 17.19 o 1 5 2 14.67 11.08 14.72 o 3 5 2 805.40 866.62 32.82 o 5 5 2 1575.10 1674.11 52.52 o 7 5 2 600.67 713.61 29.98 o 9 5 2 33.28 61.12 19.39 o 11 5 2 2.57 -12.06 24.32 o 13 5 2 475.28 483.28 36.62 o -27 1 3 2478.47 2425.64 72.65 o -25 1 3 1256.89 1226.76 36.46 o -23 1 3 351.52 389.04 18.01 o -21 1 3 1982.00 2075.46 53.21 o -19 1 3 6044.02 6547.11 139.19 o -17 1 3 8486.80 9281.33 195.40 o -15 1 3 7905.06 9147.04 212.18 o -13 1 3 1949.53 2115.45 46.82 o -11 1 3 7784.30 8305.18 173.82 o -9 1 3 58752.91 64474.70 1341.07 o -7 1 3 20121.93 20872.47 434.38 o -5 1 3 1269.15 1303.07 29.18 o -3 1 3 8820.46 8320.39 178.21 o -1 1 3 96903.27 94356.42 2271.00 o 1 1 3 95778.27 92251.26 2217.37 o 3 1 3 24835.54 24213.49 447.23 o 5 1 3 1650.49 1634.62 31.02 o 7 1 3 46412.64 49276.84 1145.84 o 9 1 3 13771.29 14091.31 322.63 o 11 1 3 1875.56 1845.43 44.29 o 13 1 3 60.49 66.15 5.77 o 15 1 3 5516.87 6109.32 142.54 o 17 1 3 6796.54 7382.17 191.01 o 19 1 3 719.49 709.73 22.25 o 21 1 3 3537.27 3867.23 91.02 o 23 1 3 840.12 884.76 31.04 o 25 1 3 1451.97 1533.24 46.13 o 27 1 3 1322.81 1410.27 54.07 o -26 2 3 1507.04 1406.64 44.83 o -24 2 3 237.33 284.23 19.32 o -22 2 3 204.11 192.06 14.44 o -20 2 3 1578.72 1570.67 63.35 o -18 2 3 1905.80 1875.02 62.76 o -16 2 3 3152.29 3260.05 78.68 o -14 2 3 38.82 35.18 8.48 o -12 2 3 566.43 522.87 18.57 o -10 2 3 10042.81 9862.38 211.46 o -8 2 3 3995.36 3576.83 77.90 o -6 2 3 6730.29 6991.64 150.31 o -4 2 3 45.67 32.57 3.76 o -2 2 3 9523.95 9093.26 182.38 o 0 2 3 13319.14 12091.42 263.41 o 2 2 3 5901.21 5311.52 106.13 o 4 2 3 3946.94 4084.97 76.29 o 6 2 3 3267.79 2726.92 51.54 o 8 2 3 10891.04 10756.78 199.61 o 10 2 3 8753.29 8900.98 175.25 o 12 2 3 3007.44 3109.94 62.75 o 14 2 3 335.90 322.80 11.16 o 16 2 3 4516.56 4651.98 121.77 o 18 2 3 5890.84 5962.91 153.17 o 20 2 3 1230.01 1302.72 39.89 o 22 2 3 0.11 -4.59 12.24 o 24 2 3 1049.22 971.28 33.61 o -23 3 3 104.80 116.42 15.45 o -21 3 3 716.50 687.65 25.94 o -19 3 3 120.76 133.00 17.96 o -17 3 3 11.21 18.31 10.80 o -15 3 3 3058.16 2982.41 67.32 o -13 3 3 440.14 433.85 15.76 o -11 3 3 2132.82 2101.61 47.91 o -9 3 3 157.40 165.42 8.88 o -7 3 3 2059.84 2106.36 47.40 o -5 3 3 162.05 168.16 7.48 o -3 3 3 3028.77 3285.55 67.48 o -1 3 3 949.91 984.05 22.14 o 1 3 3 2361.73 2376.72 49.01 o 3 3 3 19.33 21.49 4.65 o 5 3 3 277.55 238.86 7.84 o 7 3 3 1065.78 1065.96 22.40 o 9 3 3 776.16 750.19 19.00 o 11 3 3 1497.34 1512.79 33.43 o 13 3 3 120.36 117.81 10.51 o 15 3 3 434.03 422.56 17.33 o 17 3 3 438.71 447.43 18.15 o 19 3 3 311.08 319.88 22.34 o 21 3 3 31.92 43.09 14.18 o 23 3 3 137.59 137.68 17.83 o -18 4 3 1517.64 1395.88 41.86 o -16 4 3 892.19 819.16 29.27 o -14 4 3 3.49 6.45 12.81 o -12 4 3 327.34 332.76 16.72 o -10 4 3 3120.05 3016.69 108.59 o -8 4 3 2873.90 2920.70 67.21 o -6 4 3 1526.41 1564.58 38.56 o -4 4 3 199.63 188.23 10.83 o -2 4 3 1796.89 1767.66 42.14 o 0 4 3 7545.41 7826.07 191.98 o 2 4 3 4063.97 4236.19 105.22 o 4 4 3 0.72 3.85 8.61 o 6 4 3 1761.40 1801.17 47.39 o 8 4 3 3082.67 3071.90 69.63 o 10 4 3 4010.53 3953.41 97.05 o 12 4 3 507.88 558.97 22.83 o 14 4 3 359.73 336.48 18.05 o 16 4 3 1138.05 1147.16 37.96 o 18 4 3 1961.87 1805.99 53.64 o -13 5 3 2.09 29.42 18.29 o -11 5 3 234.84 266.37 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