#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:09:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181148 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/27/2222730.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_2222730_Fobs loop_ _publ_author_name 'Chen, You-Sheng' 'Zhang, Kun' 'Zhao, Su-Qing' _publ_section_title ; 2-Amino-6-nitro-1H-benzoimidazol-3-ium chloride ; _journal_coeditor_code HK2728 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1926 _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 91.303 _cell_angle_gamma 90.000 _cell_length_a 13.9692 _cell_length_b 7.8064 _cell_length_c 16.4896 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8414 _cod_data_source_file hk2728Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 281220A_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.54 _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 8 0 0 301.77 94.32 14.05 o 10 0 0 3778.70 2768.54 73.67 o 12 0 0 1446.36 1489.96 76.54 o 14 0 0 727.67 792.68 53.44 o 16 0 0 524.30 477.57 45.78 o 1 1 0 764.25 660.96 11.19 o 3 1 0 2331.42 2197.11 58.85 o 5 1 0 11606.81 12139.43 206.29 o 7 1 0 397.82 458.70 21.86 o 9 1 0 1818.24 1870.95 73.91 o 11 1 0 363.41 360.16 15.78 o 13 1 0 634.61 636.72 55.57 o 15 1 0 0.17 0.00 9.79 o 0 2 0 18143.97 18422.37 273.81 o 2 2 0 9165.46 9035.28 169.33 o 4 2 0 605.63 608.98 14.43 o 6 2 0 134.04 152.30 8.22 o 8 2 0 507.97 567.21 30.16 o 10 2 0 0.25 3.87 5.19 o 12 2 0 597.92 538.82 30.02 o 14 2 0 1.09 1.68 11.07 o 16 2 0 297.99 265.93 39.60 o 1 3 0 464.15 505.42 10.21 o 3 3 0 947.82 990.84 16.26 o 5 3 0 1619.26 1619.46 23.90 o 7 3 0 2117.02 2150.13 76.37 o 9 3 0 198.15 176.16 13.59 o 11 3 0 12.94 17.38 8.88 o 13 3 0 143.64 175.80 21.42 o 15 3 0 56.64 53.55 14.66 o 0 4 0 1592.78 1389.63 127.48 o 2 4 0 944.82 1075.66 20.19 o 4 4 0 999.39 1009.57 22.80 o 6 4 0 1462.34 1392.63 35.37 o 8 4 0 0.11 7.62 7.55 o 10 4 0 489.45 516.16 30.78 o 12 4 0 166.29 158.65 20.76 o 14 4 0 113.08 110.66 20.09 o 1 5 0 2025.36 1965.07 34.25 o 3 5 0 48.40 37.19 12.52 o 5 5 0 1205.81 1235.52 41.09 o 7 5 0 365.67 317.99 34.17 o 9 5 0 429.93 464.68 30.03 o 11 5 0 652.10 650.81 37.54 o 13 5 0 78.62 50.14 15.42 o 0 6 0 1958.45 1780.48 224.76 o 2 6 0 465.59 470.67 16.83 o 4 6 0 630.22 608.80 20.82 o 6 6 0 701.83 695.64 35.48 o 8 6 0 10.65 14.23 10.03 o 10 6 0 211.16 188.79 24.20 o 12 6 0 253.37 225.03 27.90 o 1 7 0 100.28 95.51 10.14 o 3 7 0 16.06 7.89 7.14 o 5 7 0 15.20 0.00 10.08 o 7 7 0 2.25 0.00 10.70 o 9 7 0 62.45 44.29 15.66 o 0 8 0 2.44 8.89 11.56 o 2 8 0 83.73 91.79 15.18 o 4 8 0 163.65 183.22 23.70 o 6 8 0 5.45 3.48 12.34 o 8 8 0 19.57 18.48 15.13 o 1 9 0 3.85 23.42 22.57 o 3 9 0 1.79 0.00 21.08 o -15 1 1 974.48 974.73 62.81 o -13 1 1 1258.73 1342.17 89.74 o -11 1 1 43.24 71.41 8.30 o -9 1 1 1122.64 1152.72 37.95 o -7 1 1 1079.64 1113.99 20.13 o -5 1 1 1.84 0.15 2.24 o -3 1 1 3047.42 2155.35 667.58 o -1 1 1 7131.95 6804.18 96.65 o 1 1 1 4043.07 3445.53 355.98 o 3 1 1 14237.96 14038.47 341.03 o 5 1 1 9.16 19.05 4.60 o 7 1 1 395.69 380.47 13.75 o 9 1 1 5330.46 5698.17 105.00 o 11 1 1 1100.32 1077.14 51.31 o 13 1 1 304.23 320.12 23.61 o 15 1 1 35.11 38.89 13.12 o -16 2 1 711.68 802.05 61.11 o -14 2 1 389.33 328.72 25.97 o -12 2 1 2224.58 2344.44 218.45 o -10 2 1 1253.53 1367.46 46.20 o -8 2 1 3038.10 2806.26 69.45 o -6 2 1 4900.98 4614.94 82.39 o -4 2 1 9750.06 9584.11 275.63 o -2 2 1 85579.69 84382.85 1583.31 o 0 2 1 2339.35 2501.41 55.97 o 2 2 1 24.27 75.46 6.64 o 4 2 1 5419.53 5255.43 91.12 o 6 2 1 1013.41 896.02 19.12 o 8 2 1 53.65 61.77 7.25 o 10 2 1 584.26 553.58 21.97 o 12 2 1 0.32 0.00 5.87 o 14 2 1 853.90 813.20 39.36 o 16 2 1 17.60 24.73 11.93 o -15 3 1 47.83 46.35 14.30 o -13 3 1 648.21 628.37 36.51 o -11 3 1 2874.50 2805.86 67.45 o -9 3 1 66.79 63.71 9.12 o -7 3 1 3742.84 3794.77 122.80 o -5 3 1 41.14 15.65 4.21 o -3 3 1 6631.09 6587.85 164.69 o -1 3 1 46.63 47.20 4.03 o 1 3 1 2670.68 2570.26 173.87 o 3 3 1 3371.25 3383.62 50.55 o 5 3 1 300.04 255.40 10.54 o 7 3 1 83.62 102.21 7.99 o 9 3 1 52.30 51.88 9.06 o 11 3 1 1195.14 1151.58 43.35 o 13 3 1 78.96 70.38 15.34 o 15 3 1 269.87 289.29 28.42 o -14 4 1 16.78 14.58 10.27 o -12 4 1 0.49 6.23 8.00 o -10 4 1 27.57 23.65 10.46 o -8 4 1 2.13 8.45 6.14 o -6 4 1 577.99 631.00 30.28 o -4 4 1 1059.90 947.07 174.07 o -2 4 1 26.85 31.69 5.12 o 0 4 1 2988.02 3032.99 45.62 o 2 4 1 2058.75 2128.75 43.67 o 4 4 1 1026.24 937.90 20.99 o 6 4 1 1142.20 1128.65 32.82 o 8 4 1 266.15 247.79 15.97 o 10 4 1 1990.60 1873.44 56.45 o 12 4 1 557.40 460.97 42.80 o 14 4 1 625.36 627.82 38.75 o -13 5 1 110.69 111.28 20.38 o -11 5 1 106.22 77.23 16.88 o -9 5 1 0.43 5.50 8.39 o -7 5 1 334.70 326.12 18.90 o -5 5 1 231.10 263.86 13.90 o -3 5 1 571.01 654.93 17.58 o -1 5 1 174.88 194.28 9.25 o 1 5 1 2122.98 2134.84 85.87 o 3 5 1 556.31 580.11 24.50 o 5 5 1 1388.98 1508.53 28.83 o 7 5 1 132.74 171.76 14.70 o 9 5 1 479.47 497.97 32.90 o 11 5 1 180.03 206.62 24.38 o 13 5 1 143.74 147.69 23.24 o -12 6 1 0.07 0.00 10.23 o -10 6 1 159.96 172.19 23.26 o -8 6 1 32.84 29.58 13.01 o -6 6 1 363.52 381.48 28.10 o -4 6 1 45.02 50.73 7.67 o -2 6 1 11.79 25.56 6.77 o 0 6 1 59.25 57.84 7.15 o 2 6 1 16.26 22.49 7.21 o 4 6 1 97.34 101.20 10.81 o 6 6 1 151.27 155.79 20.00 o 8 6 1 49.47 54.15 14.44 o 10 6 1 62.04 67.98 16.86 o 12 6 1 2.53 7.48 12.04 o -9 7 1 1.66 0.00 11.66 o -7 7 1 108.19 100.39 19.68 o -5 7 1 235.53 228.05 23.98 o -3 7 1 12.11 17.23 7.88 o -1 7 1 299.42 301.87 15.27 o 1 7 1 303.46 259.27 38.49 o 3 7 1 77.93 62.87 24.57 o 5 7 1 592.87 592.77 34.42 o 7 7 1 47.76 29.10 14.39 o 9 7 1 413.42 394.37 32.07 o -8 8 1 189.49 201.92 27.71 o -6 8 1 200.62 205.85 26.19 o -4 8 1 0.52 5.12 12.04 o -2 8 1 184.42 189.39 16.36 o 0 8 1 277.11 309.86 19.22 o 2 8 1 24.50 31.44 14.35 o 4 8 1 208.90 214.58 24.97 o 6 8 1 21.61 15.32 20.12 o 8 8 1 208.80 163.97 25.74 o -3 9 1 1.59 9.58 20.87 o -1 9 1 0.40 8.34 11.96 o 1 9 1 40.89 34.19 16.22 o 3 9 1 16.25 6.39 21.29 o -14 0 2 1569.91 1570.68 72.60 o -12 0 2 1237.83 1203.75 107.10 o -10 0 2 50.15 73.72 13.09 o -8 0 2 5.58 4.27 5.06 o -6 0 2 21422.24 20637.09 810.67 o -4 0 2 81.32 121.82 8.59 o -2 0 2 14306.00 12961.65 138.01 o 0 0 2 1224.02 1134.20 20.44 o 2 0 2 991.81 888.94 18.10 o 4 0 2 1408.96 1448.90 24.08 o 6 0 2 8812.68 9644.83 470.76 o 8 0 2 229.79 325.64 28.53 o 10 0 2 1184.29 1325.49 77.39 o 12 0 2 1719.92 1716.74 69.62 o 14 0 2 1071.74 1130.58 62.38 o -15 1 2 332.03 301.91 36.41 o -13 1 2 265.77 265.78 18.37 o -11 1 2 742.58 486.45 217.97 o -9 1 2 632.61 627.05 17.65 o -7 1 2 804.84 675.28 19.42 o -5 1 2 1341.04 1314.97 18.01 o -3 1 2 5365.26 5398.13 72.00 o -1 1 2 18466.71 18826.86 101.54 o 1 1 2 17.68 16.55 3.75 o 3 1 2 2960.03 3118.19 64.30 o 5 1 2 3964.47 3750.11 47.05 o 7 1 2 1389.13 1474.58 28.99 o 9 1 2 864.88 843.72 24.55 o 11 1 2 625.22 593.70 28.25 o 13 1 2 3.17 10.35 10.65 o 15 1 2 727.69 726.67 38.84 o -16 2 2 114.52 99.82 18.94 o -14 2 2 55.85 38.84 12.40 o -12 2 2 42.99 54.41 21.93 o -10 2 2 29.76 49.15 8.83 o -8 2 2 566.47 559.63 26.19 o -6 2 2 784.57 636.03 205.77 o -4 2 2 3326.83 3518.09 70.46 o -2 2 2 73195.74 74384.41 1044.96 o 0 2 2 7.48 2.52 2.01 o 2 2 2 2851.02 2874.20 64.52 o 4 2 2 3961.03 3944.35 32.75 o 6 2 2 1030.05 1241.80 46.04 o 8 2 2 2887.17 3088.23 54.33 o 10 2 2 2147.00 2037.09 48.83 o 12 2 2 99.91 113.41 13.26 o 14 2 2 10.66 0.00 10.86 o 16 2 2 41.27 39.83 13.59 o -15 3 2 63.40 34.72 12.73 o -13 3 2 2.87 0.00 7.44 o -11 3 2 2.14 0.00 10.01 o -9 3 2 557.98 575.19 22.45 o -7 3 2 431.18 421.30 13.73 o -5 3 2 0.19 5.57 2.81 o -3 3 2 319.70 378.93 10.71 o -1 3 2 998.82 1055.03 14.05 o 1 3 2 2744.82 2855.99 34.23 o 3 3 2 138.16 171.20 8.53 o 5 3 2 992.37 970.71 33.28 o 7 3 2 133.04 146.69 12.19 o 9 3 2 1648.06 1502.81 36.57 o 11 3 2 549.92 534.87 30.30 o 13 3 2 107.21 108.23 17.91 o 15 3 2 7.58 8.52 13.63 o -14 4 2 7.13 3.03 8.72 o -12 4 2 381.20 435.10 30.10 o -10 4 2 275.10 258.40 23.10 o -8 4 2 402.04 339.32 18.32 o -6 4 2 2138.16 2134.63 87.51 o -4 4 2 3062.26 3069.65 57.08 o -2 4 2 4526.15 4728.48 55.36 o 0 4 2 2684.67 2650.02 33.90 o 2 4 2 88.18 88.47 7.57 o 4 4 2 2653.64 2704.47 58.08 o 6 4 2 70.06 70.02 10.59 o 8 4 2 803.40 824.34 27.25 o 10 4 2 409.77 377.76 27.24 o 12 4 2 106.71 100.56 18.50 o 14 4 2 15.70 19.22 21.29 o -13 5 2 242.12 212.37 25.72 o -11 5 2 151.68 126.19 19.80 o -9 5 2 216.09 200.03 22.19 o -7 5 2 549.47 537.83 23.76 o -5 5 2 74.71 67.57 10.91 o -3 5 2 126.22 143.47 9.81 o -1 5 2 1532.50 1502.04 22.08 o 1 5 2 1.82 0.00 4.38 o 3 5 2 935.80 933.28 22.62 o 5 5 2 0.52 3.65 5.90 o 7 5 2 3.40 4.16 6.63 o 9 5 2 32.08 31.66 11.85 o 11 5 2 4.46 8.50 11.18 o 13 5 2 118.52 128.22 22.38 o -12 6 2 137.68 142.53 31.19 o -10 6 2 31.47 26.97 12.84 o -8 6 2 381.35 447.07 31.29 o -6 6 2 314.22 164.73 107.66 o -4 6 2 132.39 119.00 12.02 o -2 6 2 1037.29 1125.60 27.78 o 0 6 2 287.91 336.96 12.87 o 2 6 2 34.21 25.96 6.47 o 4 6 2 1025.94 1020.34 37.30 o 6 6 2 12.98 15.76 8.48 o 8 6 2 522.35 529.50 33.12 o 10 6 2 495.75 461.82 32.97 o 12 6 2 314.10 319.69 31.50 o -9 7 2 3.18 5.10 12.43 o -7 7 2 560.44 512.88 34.61 o -5 7 2 10.42 7.53 7.57 o -3 7 2 0.11 0.58 7.87 o -1 7 2 620.59 643.75 20.94 o 1 7 2 29.38 25.53 10.04 o 3 7 2 160.82 188.76 16.74 o 5 7 2 246.59 292.68 20.61 o 7 7 2 4.52 0.00 10.84 o 9 7 2 111.39 93.57 20.33 o -8 8 2 15.09 3.54 14.45 o -6 8 2 0.00 1.43 12.41 o -4 8 2 282.24 284.50 22.89 o -2 8 2 32.15 42.33 10.01 o 0 8 2 5.79 1.82 10.02 o 2 8 2 88.09 71.08 20.87 o 4 8 2 31.71 14.48 20.01 o 6 8 2 21.86 17.62 14.53 o 8 8 2 34.71 27.85 16.37 o -3 9 2 16.30 24.21 12.87 o -1 9 2 76.67 73.95 15.33 o 1 9 2 0.80 3.47 13.12 o 3 9 2 412.93 390.06 51.10 o -15 1 3 253.54 297.36 50.14 o -13 1 3 667.76 764.42 29.39 o -11 1 3 173.91 182.92 15.52 o -9 1 3 344.59 301.93 11.44 o -7 1 3 91.71 142.17 7.14 o -5 1 3 2069.37 2084.79 32.24 o -3 1 3 32227.30 32181.14 277.05 o -1 1 3 5528.83 5624.00 54.43 o 1 1 3 78.44 56.70 4.88 o 3 1 3 13006.97 13088.25 506.31 o 5 1 3 1087.87 905.94 29.40 o 7 1 3 96.67 76.34 7.03 o 9 1 3 320.01 265.82 18.55 o 11 1 3 0.35 0.00 6.41 o 13 1 3 638.20 616.33 32.59 o 15 1 3 85.77 92.41 25.76 o -16 2 3 2.71 0.00 10.89 o -14 2 3 43.46 52.55 14.83 o -12 2 3 691.00 383.75 211.81 o -10 2 3 751.93 725.59 44.32 o -8 2 3 3936.22 3955.05 52.83 o -6 2 3 2340.99 2397.48 59.31 o -4 2 3 668.60 640.99 15.50 o -2 2 3 988.52 913.58 18.98 o 0 2 3 947.61 1005.77 32.88 o 2 2 3 5019.44 5176.39 61.48 o 4 2 3 3658.48 3850.46 67.81 o 6 2 3 228.92 177.23 20.33 o 8 2 3 4930.39 5022.12 103.69 o 10 2 3 156.57 134.12 15.94 o 12 2 3 1655.45 1585.64 47.50 o 14 2 3 45.03 58.12 14.82 o -15 3 3 94.30 93.10 19.04 o -13 3 3 159.41 150.75 21.26 o -11 3 3 981.08 1001.30 49.22 o -9 3 3 296.55 144.09 95.96 o -7 3 3 1440.79 1393.79 32.28 o -5 3 3 11976.86 12985.76 225.61 o -3 3 3 1100.75 979.59 17.41 o -1 3 3 7184.77 7315.37 101.32 o 1 3 3 1446.99 1409.91 39.92 o 3 3 3 5519.44 5277.32 105.56 o 5 3 3 341.16 333.00 12.05 o 7 3 3 3417.96 3410.92 154.11 o 9 3 3 1803.28 1769.84 48.46 o 11 3 3 539.48 491.90 23.69 o 13 3 3 1166.95 1314.07 73.35 o 15 3 3 1.53 4.68 15.76 o -14 4 3 226.30 241.28 37.58 o -12 4 3 2.76 0.46 8.13 o -10 4 3 548.45 532.54 31.24 o -8 4 3 462.87 278.13 159.52 o -6 4 3 235.24 207.75 13.02 o -4 4 3 18782.02 19436.64 388.62 o -2 4 3 75.14 69.06 5.29 o 0 4 3 161.87 152.80 8.06 o 2 4 3 2865.80 2880.52 39.77 o 4 4 3 0.46 1.18 3.96 o 6 4 3 117.56 160.33 13.32 o 8 4 3 2528.24 2526.83 107.36 o 10 4 3 12.49 4.13 7.29 o 12 4 3 20.38 18.92 11.39 o 14 4 3 157.58 168.74 23.71 o -13 5 3 138.38 121.00 21.24 o -11 5 3 50.68 21.41 10.59 o -9 5 3 1159.09 1046.65 73.14 o -7 5 3 399.03 340.30 58.30 o -5 5 3 408.62 408.04 17.87 o -3 5 3 45.19 53.62 7.35 o -1 5 3 23.10 27.65 5.60 o 1 5 3 28.68 30.02 8.54 o 3 5 3 455.25 450.83 16.66 o 5 5 3 100.26 104.87 12.04 o 7 5 3 1102.56 1142.63 50.30 o 9 5 3 623.27 616.82 34.44 o 11 5 3 217.40 230.17 25.29 o 13 5 3 0.28 2.18 10.52 o -12 6 3 132.94 120.07 25.34 o -10 6 3 44.04 6.13 10.98 o -8 6 3 144.64 120.31 20.35 o -6 6 3 0.21 1.39 6.86 o -4 6 3 219.46 200.08 14.72 o -2 6 3 415.11 436.33 16.52 o 0 6 3 387.74 411.85 21.35 o 2 6 3 190.01 175.24 35.52 o 4 6 3 43.30 50.21 10.66 o 6 6 3 683.39 657.90 30.97 o 8 6 3 195.98 210.12 23.43 o 10 6 3 97.64 72.13 18.06 o 12 6 3 9.44 15.96 13.17 o -9 7 3 136.16 136.51 23.49 o -7 7 3 131.28 145.56 51.63 o -5 7 3 8.34 5.74 7.55 o -3 7 3 328.81 328.54 18.63 o -1 7 3 72.70 90.22 11.76 o 1 7 3 589.17 574.95 26.28 o 3 7 3 1.76 0.00 9.36 o 5 7 3 318.24 319.84 21.58 o 7 7 3 177.53 133.64 20.91 o 9 7 3 48.68 43.24 15.43 o -8 8 3 33.95 37.12 17.70 o -6 8 3 27.87 33.89 20.01 o -4 8 3 203.96 211.23 18.04 o -2 8 3 35.12 33.07 9.96 o 0 8 3 38.45 40.72 12.45 o 2 8 3 267.77 315.84 28.55 o 4 8 3 141.05 138.64 21.73 o 6 8 3 24.67 19.53 14.79 o -3 9 3 192.95 181.44 18.49 o -1 9 3 38.03 36.99 17.54 o 1 9 3 2.68 0.00 13.84 o 3 9 3 0.23 0.00 23.21 o -14 0 4 367.05 404.31 28.01 o -12 0 4 1650.28 1704.67 115.29 o -10 0 4 997.02 1018.66 90.81 o -8 0 4 4859.11 5198.46 172.67 o -6 0 4 265.79 235.42 14.48 o -4 0 4 20321.69 20397.98 123.52 o -2 0 4 11.97 69.86 5.09 o 0 0 4 20509.45 18568.25 1272.38 o 2 0 4 8475.93 8581.75 293.50 o 4 0 4 7422.31 8135.84 361.00 o 6 0 4 28238.75 29907.23 959.29 o 8 0 4 3514.00 3555.00 94.22 o 10 0 4 2211.31 2145.55 76.22 o 12 0 4 1.64 0.64 10.01 o 14 0 4 407.63 341.73 38.54 o 16 0 4 179.15 205.46 34.92 o -15 1 4 236.30 229.01 24.95 o -13 1 4 820.27 927.43 35.03 o -11 1 4 3.41 0.00 4.49 o -9 1 4 1141.61 1065.96 25.60 o -7 1 4 2846.16 2959.60 60.23 o -5 1 4 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