#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181298 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237650.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_2237650_Fobs loop_ _publ_author_name 'Thanigaimani, Kaliyaperumal' 'Khalib, Nuridayanti Che' 'Arshad, Suhana' 'Razak, Ibrahim Abdul' _publ_section_title ; 2-Amino-5-bromopyridinium 5-chloro-2-hydroxybenzoate ; _journal_coeditor_code IS5251 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o537 _journal_page_last o538 _journal_volume 69 _journal_year 2013 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.662 _cell_angle_gamma 90.000 _cell_length_a 8.9769 _cell_length_b 5.6601 _cell_length_c 12.7529 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.6577 _cod_data_source_file is5251Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_kty219_0m in P2(1) (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.99 _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+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 -7 0 180.02 149.83 52.56 o 2 -7 0 96.97 70.69 43.75 o 3 -7 0 197.88 295.98 60.26 o 4 -7 0 46.24 65.86 43.21 o 5 -7 0 0.94 33.66 40.60 o 0 -6 0 615.29 755.68 84.23 o 1 -6 0 613.53 668.27 54.99 o 2 -6 0 805.92 852.84 88.44 o 3 -6 0 126.49 120.23 41.12 o 4 -6 0 6.40 13.78 31.53 o 5 -6 0 682.59 637.14 84.83 o 6 -6 0 73.73 48.54 40.40 o 7 -6 0 31.83 -0.16 39.03 o 1 -5 0 495.24 473.55 46.36 o 2 -5 0 268.54 235.92 45.49 o 3 -5 0 326.34 312.87 50.92 o 4 -5 0 354.68 376.78 57.25 o 5 -5 0 26.62 48.55 30.70 o 6 -5 0 361.14 362.58 38.89 o 7 -5 0 39.82 37.51 23.42 o 8 -5 0 20.53 70.68 27.34 o 1 -4 0 2.61 13.01 8.93 o 4 -4 0 336.00 336.72 29.80 o 5 -4 0 341.71 401.17 41.91 o 6 -4 0 163.36 203.85 34.45 o 7 -4 0 417.87 446.39 54.60 o 8 -4 0 5.38 -17.05 25.69 o 9 -4 0 37.21 51.40 35.62 o 10 -4 0 370.76 388.78 61.81 o 11 -4 0 5.17 -19.54 33.06 o 1 -3 0 1203.49 1165.50 39.58 o 2 -3 0 156.51 150.89 38.87 o 3 -3 0 480.16 523.11 40.93 o 5 -3 0 120.66 146.26 26.97 o 6 -3 0 580.55 655.59 58.73 o 7 -3 0 287.54 296.40 44.75 o 8 -3 0 180.75 189.25 40.45 o 9 -3 0 405.86 395.38 56.34 o 10 -3 0 9.47 43.65 35.36 o 0 -2 0 2923.70 2841.49 164.52 o 1 -2 0 2058.89 2120.27 169.77 o 3 -2 0 982.20 694.00 49.58 o 4 -2 0 174.18 190.07 24.28 o 5 -2 0 1771.34 1904.10 129.37 o 6 -2 0 43.39 65.58 12.74 o 7 -2 0 89.25 107.35 16.08 o 8 -2 0 630.34 592.53 38.75 o 9 -2 0 370.82 355.02 54.93 o 10 -2 0 103.99 50.95 32.41 o 2 -1 0 2282.36 2588.28 150.28 o 3 -1 0 2639.52 2771.41 160.13 o 4 -1 0 4978.56 5106.21 172.11 o 5 -1 0 195.50 221.21 13.14 o 6 -1 0 980.98 970.06 34.41 o 7 -1 0 105.98 93.02 14.82 o 8 -1 0 540.54 562.59 39.33 o 9 -1 0 194.29 185.31 20.38 o 10 -1 0 18.73 13.29 18.53 o 11 -1 0 93.07 96.30 30.87 o 12 -1 0 42.99 26.18 32.52 o 1 0 0 120.75 112.33 10.97 o 2 0 0 645.48 696.54 47.79 o 3 0 0 7048.21 7371.91 301.99 o 4 0 0 838.75 814.61 25.98 o 5 0 0 110.40 124.50 28.10 o 6 0 0 1416.55 1445.76 48.44 o 7 0 0 1944.76 2017.88 66.57 o 8 0 0 315.12 296.64 26.27 o 9 0 0 1.76 21.14 19.11 o 10 0 0 325.90 353.79 53.40 o 11 0 0 27.52 21.98 25.26 o 12 0 0 36.44 -16.62 25.77 o 13 0 0 63.44 3.18 34.58 o 1 1 0 343.44 60.56 73.81 o 2 1 0 1872.42 2087.70 182.65 o 3 1 0 2490.33 2490.27 87.60 o 4 1 0 4449.35 4700.38 176.37 o 5 1 0 196.60 209.56 12.87 o 6 1 0 930.51 899.55 31.80 o 7 1 0 127.18 142.00 14.83 o 8 1 0 580.79 641.98 34.62 o 9 1 0 200.89 181.44 44.44 o 10 1 0 18.16 38.72 43.66 o 11 1 0 107.78 106.83 29.84 o 12 1 0 47.72 57.11 31.08 o 13 1 0 57.83 -0.15 42.20 o 0 2 0 2648.39 2595.80 152.54 o 1 2 0 2069.53 2004.38 155.51 o 3 2 0 1075.59 992.66 66.12 o 4 2 0 112.34 137.67 18.53 o 5 2 0 1898.05 1872.81 59.95 o 6 2 0 55.62 78.02 12.27 o 7 2 0 64.27 93.59 14.54 o 8 2 0 619.83 676.66 32.40 o 9 2 0 385.80 413.35 31.35 o 10 2 0 71.54 56.98 27.19 o 11 2 0 71.35 66.95 33.70 o 12 2 0 199.45 140.50 36.29 o 13 2 0 23.35 39.46 43.22 o 1 3 0 1282.21 1210.47 71.21 o 2 3 0 162.78 168.56 20.18 o 3 3 0 506.58 492.34 28.28 o 4 3 0 888.59 821.05 62.36 o 5 3 0 128.20 153.36 17.78 o 6 3 0 584.30 604.95 33.92 o 7 3 0 321.23 335.12 27.04 o 8 3 0 207.24 228.91 21.54 o 9 3 0 392.54 364.98 27.72 o 10 3 0 6.65 -19.12 19.12 o 11 3 0 124.20 99.51 32.70 o 12 3 0 2.22 0.79 32.80 o 1 4 0 9.51 6.51 7.90 o 3 4 0 1482.73 1425.95 94.37 o 4 4 0 338.31 369.41 29.49 o 5 4 0 309.14 302.60 30.11 o 6 4 0 142.35 124.61 22.81 o 7 4 0 412.55 389.44 57.28 o 8 4 0 3.49 11.18 20.27 o 9 4 0 20.37 29.08 23.57 o 10 4 0 341.42 358.74 34.90 o 11 4 0 5.34 -0.65 26.24 o 12 4 0 45.26 25.67 100.48 o 1 5 0 605.57 641.49 46.83 o 2 5 0 311.24 301.79 29.79 o 3 5 0 345.14 356.54 30.36 o 4 5 0 373.58 394.63 33.29 o 5 5 0 21.22 -5.19 17.17 o 6 5 0 401.70 424.93 38.33 o 7 5 0 45.41 62.57 24.28 o 8 5 0 15.91 -0.14 23.30 o 9 5 0 99.96 89.06 31.66 o 10 5 0 15.76 3.82 26.29 o 11 5 0 26.37 74.71 73.94 o 0 6 0 417.25 449.09 52.31 o 1 6 0 598.17 553.32 38.69 o 2 6 0 821.86 854.39 49.62 o 3 6 0 101.14 155.25 26.46 o 4 6 0 9.60 15.01 19.57 o 5 6 0 703.08 685.81 54.78 o 6 6 0 81.93 46.43 26.07 o 7 6 0 31.39 23.02 43.05 o 8 6 0 138.58 136.27 34.17 o 9 6 0 95.52 93.71 32.72 o 1 7 0 165.64 149.52 26.98 o 2 7 0 148.48 118.28 27.96 o 3 7 0 171.79 173.98 42.84 o 4 7 0 29.02 39.17 25.36 o 5 7 0 2.01 -23.72 23.72 o 6 7 0 123.63 94.20 30.87 o 7 7 0 26.51 10.73 27.93 o 0 8 0 193.49 218.95 43.92 o 1 8 0 30.57 38.54 25.18 o 2 8 0 40.19 30.84 25.97 o 3 8 0 60.49 71.49 29.17 o 4 8 0 1.43 12.61 36.48 o -5 -7 1 42.95 35.75 41.79 o -4 -7 1 186.67 173.85 54.05 o -3 -7 1 167.47 133.45 48.28 o -2 -7 1 96.75 66.43 42.18 o -1 -7 1 188.10 179.78 52.98 o 0 -7 1 48.59 27.73 33.27 o 1 -7 1 134.74 108.82 50.61 o 2 -7 1 83.51 96.56 42.42 o 3 -7 1 444.06 470.24 72.49 o 4 -7 1 41.02 17.47 40.99 o 5 -7 1 40.35 -4.27 41.27 o -7 -6 1 78.09 82.08 45.75 o -6 -6 1 144.91 153.46 48.51 o -5 -6 1 282.24 300.61 57.69 o -4 -6 1 63.46 123.84 42.49 o -3 -6 1 494.26 552.92 74.02 o -2 -6 1 17.51 37.18 35.51 o -1 -6 1 108.00 116.30 30.58 o 0 -6 1 151.52 145.53 32.49 o 1 -6 1 375.40 348.03 42.14 o 2 -6 1 138.08 156.60 45.14 o 3 -6 1 186.45 289.50 55.29 o 4 -6 1 413.98 381.40 64.05 o 5 -6 1 63.87 58.66 38.46 o 6 -6 1 26.33 55.64 39.46 o 7 -6 1 172.57 198.54 56.78 o -10 -5 1 30.71 81.75 39.96 o -9 -5 1 115.67 131.31 43.59 o -8 -5 1 24.24 31.15 32.52 o -7 -5 1 367.89 421.77 43.60 o -6 -5 1 102.44 136.04 25.93 o -5 -5 1 104.30 139.81 23.16 o -4 -5 1 472.27 471.36 38.21 o -3 -5 1 143.41 169.93 21.98 o -2 -5 1 1080.71 1133.20 98.15 o -1 -5 1 1018.46 1061.06 69.71 o 0 -5 1 403.52 431.71 46.51 o 1 -5 1 1038.09 1062.71 64.90 o 2 -5 1 91.39 81.06 32.61 o 3 -5 1 376.03 421.39 59.94 o 4 -5 1 300.43 342.59 55.42 o 5 -5 1 68.55 103.32 39.13 o 6 -5 1 304.03 378.74 63.44 o 7 -5 1 6.81 21.33 38.21 o 8 -5 1 209.73 161.11 55.87 o -11 -4 1 73.29 58.01 40.56 o -10 -4 1 48.66 39.33 38.52 o -9 -4 1 51.56 25.63 32.78 o -8 -4 1 373.33 398.52 55.53 o -7 -4 1 78.88 51.61 29.41 o -6 -4 1 6.19 2.48 20.06 o -5 -4 1 1023.17 1076.30 81.86 o -4 -4 1 187.31 225.00 24.01 o -3 -4 1 140.99 135.39 18.02 o -2 -4 1 673.94 761.88 41.54 o -1 -4 1 946.73 611.66 239.16 o 0 -4 1 142.76 91.34 35.07 o 1 -4 1 17.53 15.72 7.02 o 3 -4 1 52.73 50.77 25.97 o 4 -4 1 135.02 153.62 36.64 o 5 -4 1 1520.36 1497.16 89.42 o 6 -4 1 118.67 150.73 31.83 o 7 -4 1 402.69 416.06 52.93 o 8 -4 1 155.46 140.83 37.55 o 9 -4 1 143.78 136.70 41.23 o -11 -3 1 58.68 73.39 39.20 o -10 -3 1 21.95 -9.51 33.90 o -9 -3 1 187.21 205.20 45.02 o -8 -3 1 31.81 21.18 27.41 o -7 -3 1 483.05 575.32 56.81 o -6 -3 1 276.55 265.51 37.07 o -3 -3 1 54.57 58.56 13.73 o -2 -3 1 1374.88 1378.38 66.75 o -1 -3 1 1383.42 1314.72 66.77 o 0 -3 1 187.71 185.87 14.98 o 1 -3 1 2113.22 2184.63 71.80 o 2 -3 1 241.41 229.63 19.27 o 3 -3 1 1197.56 1224.51 49.55 o 4 -3 1 632.43 702.59 55.93 o 5 -3 1 130.98 130.38 26.72 o 6 -3 1 672.26 660.77 59.18 o 7 -3 1 291.40 259.57 41.62 o 8 -3 1 402.42 357.65 52.74 o 9 -3 1 87.91 17.53 31.59 o 10 -3 1 203.51 149.58 43.76 o -10 -2 1 449.27 434.22 97.64 o -9 -2 1 207.61 197.83 24.04 o -8 -2 1 300.30 301.95 26.71 o -7 -2 1 980.90 981.29 52.56 o -6 -2 1 1079.03 1031.07 90.38 o -5 -2 1 577.53 606.38 33.16 o -4 -2 1 2675.94 2829.77 166.27 o -3 -2 1 2481.38 2655.52 165.03 o -2 -2 1 556.40 636.85 39.69 o -1 -2 1 1.83 -13.55 13.55 o 2 -2 1 1221.37 1112.20 68.12 o 3 -2 1 1101.96 1104.09 77.74 o 4 -2 1 932.76 918.92 66.04 o 5 -2 1 247.54 255.65 32.43 o 6 -2 1 48.87 51.59 21.08 o 7 -2 1 1340.43 1411.85 106.71 o 8 -2 1 14.34 5.99 24.38 o 9 -2 1 54.61 67.57 31.98 o -13 -1 1 59.29 -11.09 34.74 o -12 -1 1 68.05 43.08 32.83 o -11 -1 1 273.68 221.20 39.31 o -10 -1 1 61.74 63.35 28.28 o -9 -1 1 397.48 387.24 25.82 o -8 -1 1 217.32 230.97 19.95 o -7 -1 1 80.70 94.78 14.06 o -6 -1 1 286.22 281.05 15.52 o -5 -1 1 483.89 474.70 19.57 o -4 -1 1 1846.19 1838.28 69.38 o 0 -1 1 628.05 622.01 31.99 o 2 -1 1 1128.82 1241.34 79.95 o 3 -1 1 3356.95 3623.97 236.54 o 4 -1 1 2995.47 3018.13 105.01 o 5 -1 1 1152.69 1144.56 45.00 o 6 -1 1 1614.96 1638.14 63.27 o 7 -1 1 68.48 92.70 16.56 o 8 -1 1 495.90 504.85 68.51 o 9 -1 1 171.95 197.53 24.81 o 10 -1 1 84.48 122.52 23.26 o 11 -1 1 180.65 179.63 33.90 o -13 0 1 2.73 -12.65 35.12 o -12 0 1 155.89 102.63 39.58 o -11 0 1 151.00 140.17 27.31 o -10 0 1 78.51 73.33 23.53 o -9 0 1 1.39 0.92 18.94 o -8 0 1 1059.66 1124.78 44.12 o -7 0 1 212.50 217.96 17.08 o -6 0 1 1561.25 1683.46 49.82 o -5 0 1 5563.02 5607.33 147.97 o -4 0 1 7.10 3.44 5.66 o -3 0 1 406.05 416.27 25.34 o -2 0 1 96.40 107.77 14.14 o -1 0 1 244.64 228.06 18.17 o 2 0 1 15448.26 15088.15 902.97 o 3 0 1 54.25 55.33 10.16 o 4 0 1 144.38 151.01 9.66 o 5 0 1 331.34 317.21 15.36 o 6 0 1 959.02 436.27 82.84 o 7 0 1 76.93 46.82 17.26 o 8 0 1 248.79 306.45 33.91 o 9 0 1 646.46 676.49 47.49 o 10 0 1 37.51 52.01 24.96 o 11 0 1 0.75 -4.79 28.89 o 12 0 1 103.47 122.24 30.80 o 13 0 1 0.19 0.15 36.84 o -13 1 1 54.49 65.97 40.61 o -12 1 1 56.89 35.57 28.04 o -11 1 1 330.56 334.45 38.61 o -10 1 1 62.20 54.12 25.34 o -9 1 1 306.12 307.93 27.36 o -8 1 1 260.73 259.38 36.11 o -7 1 1 112.88 115.64 14.84 o -6 1 1 241.07 235.16 15.42 o -5 1 1 440.96 463.35 19.25 o -4 1 1 2161.33 2094.73 72.56 o -3 1 1 287.56 318.30 21.91 o -2 1 1 20732.17 397.17 9714.92 o -1 1 1 1221.63 1156.94 81.16 o 1 1 1 5339.80 5472.01 214.74 o 2 1 1 1207.54 1201.15 51.08 o 3 1 1 3904.34 4074.84 218.53 o 4 1 1 2972.08 2920.37 79.66 o 5 1 1 1079.01 1094.45 35.04 o 6 1 1 1636.91 1619.05 49.23 o 7 1 1 69.16 58.00 18.11 o 8 1 1 451.75 465.85 26.91 o 9 1 1 212.67 213.37 30.36 o 10 1 1 112.04 94.45 27.55 o 11 1 1 173.25 162.58 33.07 o 12 1 1 34.12 57.05 54.53 o 13 1 1 47.35 23.90 31.79 o -13 2 1 64.11 65.48 83.96 o -12 2 1 4.87 3.63 27.66 o -11 2 1 59.04 54.95 29.88 o -10 2 1 422.49 448.13 35.00 o -9 2 1 205.26 220.10 24.77 o -8 2 1 306.14 297.76 22.96 o -7 2 1 1009.54 1048.98 41.20 o -6 2 1 983.71 1001.42 45.80 o -5 2 1 602.94 614.13 29.91 o -4 2 1 2706.38 2874.02 137.94 o -3 2 1 2747.98 2667.35 157.89 o -2 2 1 463.61 516.90 26.83 o -1 2 1 48.50 49.57 16.90 o 2 2 1 766.54 913.75 62.59 o 3 2 1 1157.72 1176.51 52.03 o 4 2 1 874.82 799.43 47.55 o 5 2 1 185.60 197.46 14.75 o 6 2 1 73.15 75.57 14.15 o 7 2 1 1325.74 1375.64 50.53 o 8 2 1 13.91 3.05 16.81 o 9 2 1 100.74 107.32 18.29 o 10 2 1 368.02 349.56 91.84 o 11 2 1 208.57 201.15 37.37 o 12 2 1 71.34 19.47 36.16 o 13 2 1 21.61 18.73 41.71 o -12 3 1 57.13 42.95 35.78 o -11 3 1 56.88 75.07 24.31 o -10 3 1 12.46 7.36 29.17 o -9 3 1 186.71 205.40 22.53 o -8 3 1 25.07 33.33 18.18 o -7 3 1 447.92 464.37 33.08 o -6 3 1 219.32 232.34 22.74 o -5 3 1 480.30 471.70 28.21 o -4 3 1 831.76 321.20 258.82 o -3 3 1 66.07 62.66 11.48 o -2 3 1 1346.00 1355.46 58.63 o -1 3 1 1272.67 1246.98 47.55 o 0 3 1 223.01 207.46 12.16 o 1 3 1 2226.32 2148.51 86.86 o 2 3 1 211.76 214.39 16.93 o 3 3 1 1238.47 1166.34 105.86 o 4 3 1 697.88 647.06 36.98 o 5 3 1 196.03 192.96 16.19 o 6 3 1 598.01 608.23 28.71 o 7 3 1 307.21 304.63 29.15 o 8 3 1 407.55 449.40 28.16 o 9 3 1 110.30 95.32 18.88 o 10 3 1 195.94 179.51 34.46 o 11 3 1 140.90 118.37 35.73 o 12 3 1 6.12 8.47 44.81 o -12 4 1 58.52 7.75 32.23 o -11 4 1 63.26 6.50 24.09 o -10 4 1 40.57 24.19 29.90 o -9 4 1 61.66 54.01 22.89 o -8 4 1 397.23 358.60 44.06 o -7 4 1 62.10 99.04 20.78 o -6 4 1 14.40 15.34 15.18 o -5 4 1 1077.46 1090.60 56.24 o -4 4 1 192.49 212.96 21.86 o -3 4 1 217.31 233.37 20.84 o -2 4 1 663.39 674.78 49.81 o -1 4 1 992.94 597.60 356.42 o 0 4 1 182.77 124.37 55.75 o 1 4 1 21.16 15.93 12.93 o 2 4 1 1990.21 504.18 954.18 o 3 4 1 95.23 54.34 58.04 o 4 4 1 171.45 193.88 30.51 o 5 4 1 1569.21 1540.14 73.17 o 6 4 1 122.51 135.24 27.06 o 7 4 1 357.42 348.87 36.49 o 8 4 1 142.06 129.87 28.13 o 9 4 1 162.83 186.85 23.15 o 10 4 1 2.14 -12.82 19.76 o 11 4 1 86.70 60.57 36.64 o 12 4 1 117.99 127.20 48.75 o -11 5 1 41.38 163.07 83.50 o -10 5 1 38.75 13.12 33.00 o -9 5 1 106.80 126.97 29.64 o -8 5 1 38.43 22.95 28.65 o -7 5 1 427.84 443.79 41.69 o -6 5 1 99.77 107.10 24.60 o -5 5 1 81.88 86.45 21.61 o -4 5 1 560.04 528.57 36.86 o -3 5 1 115.95 123.36 20.49 o -2 5 1 924.53 996.56 60.50 o -1 5 1 1090.04 1171.07 55.36 o 0 5 1 439.15 456.58 41.25 o 1 5 1 972.37 949.07 49.87 o 2 5 1 96.14 111.91 19.25 o 3 5 1 364.13 361.92 30.69 o 4 5 1 200.27 248.56 28.39 o 5 5 1 48.29 84.27 22.26 o 6 5 1 305.71 294.18 33.28 o 7 5 1 4.30 -14.82 21.13 o 8 5 1 202.43 197.03 33.03 o 9 5 1 86.60 102.98 31.77 o 10 5 1 14.41 7.19 26.22 o 11 5 1 72.89 45.62 40.74 o -9 6 1 8.53 -4.41 27.09 o -8 6 1 71.18 53.00 27.60 o -7 6 1 70.36 101.39 27.51 o -6 6 1 132.06 102.20 27.19 o -5 6 1 212.69 230.41 31.14 o -4 6 1 71.49 61.91 34.64 o -3 6 1 514.26 519.95 60.18 o -2 6 1 28.32 21.23 18.27 o -1 6 1 125.55 130.66 21.70 o 0 6 1 176.17 154.41 23.46 o 1 6 1 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