#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229894.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_2229894_Fobs loop_ _publ_author_name 'Ma, Li' 'Huang, Yu-Hua' 'Xu, Jian-Feng' 'Deng, Hong' _publ_section_title ; (1H-Benzimidazole-5-carboxylic acid-\kN^3^)(1H-benzimidazole-6-carboxylic acid-\kN^3^)silver(I) perchlorate ; _journal_coeditor_code ZL2355 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m494 _journal_page_last m495 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.566 _cell_angle_beta 89.111 _cell_angle_gamma 82.554 _cell_length_a 4.9330 _cell_length_b 13.3300 _cell_length_c 14.4980 _exptl_crystal_F_000 371.00 _reflns_d_resolution_high 0.8352 _[local]_cod_data_source_file zl2355Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.62 _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' 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 0 0 3436.99 3600.94 61.52 o 2 0 0 5783.90 5965.18 104.32 o 3 0 0 531.58 605.42 25.69 o 4 0 0 49.40 34.97 13.17 o 5 0 0 0.43 -16.66 13.05 o -5 1 0 242.85 310.55 29.59 o -4 1 0 1519.29 1766.20 55.20 o -3 1 0 611.68 610.18 26.64 o -2 1 0 2281.10 2150.99 47.69 o -1 1 0 1137.40 1156.85 22.24 o 0 1 0 186.71 211.56 5.62 o 1 1 0 538.59 510.95 12.89 o 2 1 0 3544.11 3610.22 66.94 o 3 1 0 1494.93 1634.50 43.17 o 4 1 0 1061.14 1249.55 42.56 o 5 1 0 131.79 164.61 22.70 o -5 2 0 11.55 10.10 17.52 o -4 2 0 54.40 58.48 15.84 o -3 2 0 862.65 797.49 31.85 o -2 2 0 7734.30 7904.20 137.32 o -1 2 0 565.84 512.94 30.62 o 0 2 0 908.13 964.86 15.80 o 1 2 0 732.04 724.47 11.38 o 2 2 0 1932.13 2103.39 42.35 o 3 2 0 41.13 41.29 8.66 o 4 2 0 280.26 272.63 20.40 o -5 3 0 54.13 31.27 17.85 o -4 3 0 186.92 201.34 23.35 o -3 3 0 208.09 235.98 20.23 o -2 3 0 66.61 75.89 7.13 o -1 3 0 5835.21 5263.10 64.29 o 0 3 0 835.45 806.57 12.83 o 1 3 0 1752.72 1827.68 36.53 o 2 3 0 2577.18 2567.71 35.05 o 3 3 0 228.46 235.12 11.10 o 4 3 0 449.38 473.38 20.38 o 5 3 0 0.17 13.34 16.05 o -5 4 0 173.91 143.39 26.76 o -4 4 0 80.74 62.50 17.93 o -3 4 0 2243.88 2255.85 61.81 o -2 4 0 1587.50 1455.04 30.23 o -1 4 0 1236.68 1091.20 20.18 o 0 4 0 4829.10 4770.94 121.73 o 1 4 0 673.38 666.29 19.86 o 2 4 0 724.60 759.97 14.38 o 3 4 0 584.29 582.88 18.06 o 4 4 0 665.80 746.48 32.01 o -5 5 0 11.54 -8.74 17.32 o -4 5 0 119.93 176.72 24.34 o -3 5 0 26.88 23.87 7.95 o -2 5 0 70.89 90.15 18.22 o -1 5 0 4746.72 4227.35 55.98 o 0 5 0 1074.19 1062.75 17.93 o 1 5 0 4015.21 3725.78 69.28 o 2 5 0 669.88 673.71 23.19 o 3 5 0 1254.26 1241.26 36.16 o 4 5 0 629.88 674.21 30.45 o -5 6 0 67.77 18.63 20.89 o -4 6 0 194.79 174.67 25.03 o -3 6 0 811.53 801.15 24.98 o -2 6 0 207.77 212.92 12.40 o -1 6 0 744.64 739.57 28.69 o 0 6 0 103.95 139.61 20.89 o 1 6 0 243.60 235.49 14.94 o 2 6 0 987.88 948.52 29.30 o 3 6 0 1896.88 1935.86 48.80 o 4 6 0 1013.98 1053.58 37.76 o -4 7 0 335.56 340.18 32.75 o -3 7 0 1186.31 1130.60 32.93 o -2 7 0 310.68 262.38 15.39 o -1 7 0 2544.55 2364.44 38.44 o 0 7 0 677.48 727.35 16.13 o 1 7 0 4286.73 4161.88 80.68 o 2 7 0 1296.70 1375.83 38.17 o 3 7 0 0.84 6.89 9.36 o 4 7 0 5.58 -4.31 11.29 o -4 8 0 20.57 18.92 18.55 o -3 8 0 351.43 304.35 35.50 o -2 8 0 6.56 0.10 8.72 o -1 8 0 155.54 154.58 10.74 o 0 8 0 539.85 522.19 14.63 o 1 8 0 640.91 619.50 24.91 o 2 8 0 1493.51 1450.73 41.20 o 3 8 0 1825.94 1828.54 50.52 o 4 8 0 1161.00 1171.24 42.89 o -4 9 0 0.19 9.72 12.15 o -3 9 0 295.55 282.61 33.51 o -2 9 0 322.43 285.63 16.34 o -1 9 0 2007.89 1938.44 36.50 o 0 9 0 294.61 339.21 13.37 o 1 9 0 1232.74 1162.34 36.65 o 2 9 0 10.47 11.41 10.88 o 3 9 0 168.15 191.25 19.78 o 4 9 0 1.87 8.99 14.82 o -4 10 0 28.45 25.46 13.96 o -3 10 0 81.54 85.36 16.07 o -2 10 0 72.32 100.01 33.92 o -1 10 0 37.22 63.66 19.47 o 0 10 0 754.95 770.28 31.35 o 1 10 0 2071.52 2131.50 54.95 o 2 10 0 539.07 532.70 27.50 o 3 10 0 761.97 715.29 32.96 o 4 10 0 18.46 -9.48 14.77 o -3 11 0 360.46 333.95 23.38 o -2 11 0 203.84 212.58 47.93 o -1 11 0 409.37 424.09 18.69 o 0 11 0 24.02 39.93 13.63 o 1 11 0 10.66 -3.13 7.50 o 2 11 0 248.51 295.12 24.05 o 3 11 0 513.49 498.31 30.37 o 4 11 0 159.44 109.58 21.63 o -3 12 0 5.21 1.83 17.07 o -2 12 0 5.18 26.54 18.02 o -1 12 0 782.07 723.33 36.20 o 0 12 0 1342.85 1483.80 49.25 o 1 12 0 1989.86 1821.65 53.56 o 2 12 0 36.70 40.75 16.70 o 3 12 0 191.69 188.00 24.21 o 4 12 0 4.56 0.37 18.47 o -2 13 0 1.65 23.06 16.83 o -1 13 0 39.53 48.22 17.57 o 0 13 0 288.18 293.52 27.62 o 1 13 0 84.27 92.50 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-7 1 304.33 308.33 24.34 o -3 -7 1 824.61 900.46 33.08 o -2 -7 1 1473.60 1526.20 42.23 o -1 -7 1 37.29 78.96 11.57 o 0 -7 1 211.49 223.68 19.84 o 1 -7 1 1708.44 1509.54 28.78 o 2 -7 1 423.87 391.42 16.45 o 3 -7 1 881.27 915.02 44.32 o 4 -7 1 178.33 132.44 24.30 o -5 -6 1 47.01 53.93 19.99 o -4 -6 1 70.40 49.21 14.57 o -3 -6 1 964.28 956.07 32.75 o -2 -6 1 4320.79 4362.69 85.12 o -1 -6 1 9559.46 9629.53 162.40 o 0 -6 1 5962.67 6305.82 76.39 o 1 -6 1 1759.44 1758.16 30.41 o 2 -6 1 354.20 355.77 14.95 o 3 -6 1 442.89 431.49 19.12 o 4 -6 1 0.07 -8.13 14.28 o 5 -6 1 115.46 128.37 26.72 o -5 -5 1 702.55 807.75 40.79 o -4 -5 1 7.82 5.21 11.41 o -3 -5 1 274.12 259.87 18.59 o -2 -5 1 901.13 968.34 29.22 o -1 -5 1 228.77 168.10 12.23 o 0 -5 1 434.44 482.45 23.13 o 1 -5 1 6284.90 5775.46 72.92 o 2 -5 1 1.50 2.38 7.86 o 3 -5 1 2232.36 2183.39 49.86 o 4 -5 1 89.70 60.21 18.80 o 5 -5 1 79.89 85.24 25.24 o -5 -4 1 1.41 2.91 16.87 o -4 -4 1 803.35 808.16 33.82 o -3 -4 1 2809.20 2858.87 41.78 o -2 -4 1 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