#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210515.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_2210515_Fobs loop_ _publ_author_name 'Shen, Qiong' 'Shen, Xing-Can' 'Zeng, Ming-Hua' 'Ng, Seik Weng' _publ_section_title ; Racemic 2,2'-(1,2-dihydroxyethane-1,2-diyl)bis(benzimidazolium) dinitrate ; _journal_coeditor_code BT2176 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4523 _journal_page_last o4524 _journal_volume 62 _journal_year 2006 _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 116.357 _cell_angle_gamma 90.000 _cell_length_a 13.1195 _cell_length_b 7.5963 _cell_length_c 10.3914 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt2176Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.41 _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 2 0 0 1943.76 1762.95 57.30 o 4 0 0 1049.73 751.15 25.47 o 6 0 0 717.89 818.11 28.32 o 8 0 0 26.67 22.29 2.61 o 10 0 0 15.00 23.36 3.73 o 12 0 0 64.52 70.71 7.11 o 1 1 0 4745.27 3834.39 70.86 o 3 1 0 571.67 363.05 7.28 o 5 1 0 514.81 752.91 26.06 o 7 1 0 454.03 406.94 10.98 o 9 1 0 77.89 80.58 3.56 o 11 1 0 3.94 6.34 1.72 o 13 1 0 50.62 79.78 50.13 o 0 2 0 5157.98 6274.80 140.71 o 2 2 0 991.88 1048.24 17.07 o 4 2 0 1502.27 1545.45 25.16 o 6 2 0 137.18 161.93 4.08 o 8 2 0 81.45 93.36 3.83 o 10 2 0 93.77 84.49 5.11 o 12 2 0 10.61 6.68 1.85 o 1 3 0 3042.72 2883.49 46.13 o 3 3 0 92.57 191.77 3.70 o 5 3 0 403.17 376.89 6.90 o 7 3 0 1.76 4.19 0.58 o 9 3 0 38.46 28.85 3.14 o 11 3 0 33.01 45.21 4.11 o 13 3 0 9.52 8.14 2.20 o 0 4 0 214.93 268.00 7.07 o 2 4 0 453.87 315.17 5.77 o 4 4 0 411.85 397.46 8.60 o 6 4 0 79.71 80.26 2.79 o 8 4 0 165.57 167.32 4.76 o 10 4 0 0.69 2.14 1.06 o 12 4 0 1.29 -1.72 1.16 o 1 5 0 39.79 50.84 3.08 o 3 5 0 40.11 23.93 1.95 o 5 5 0 198.13 194.89 6.06 o 7 5 0 143.84 129.53 4.04 o 9 5 0 79.14 69.78 2.93 o 11 5 0 13.47 19.83 2.41 o 0 6 0 550.07 488.64 18.71 o 2 6 0 388.03 334.92 9.81 o 4 6 0 31.05 33.11 4.25 o 6 6 0 125.89 109.33 3.71 o 8 6 0 13.20 14.39 1.56 o 10 6 0 78.83 79.46 3.36 o 1 7 0 52.50 51.41 9.03 o 3 7 0 83.98 76.18 3.82 o 5 7 0 30.93 31.24 2.78 o 7 7 0 26.39 26.11 2.56 o 0 8 0 225.08 209.45 10.74 o 2 8 0 86.15 90.53 6.15 o 4 8 0 58.34 65.29 3.69 o 6 8 0 21.55 31.38 4.17 o 1 9 0 5.03 5.90 1.31 o -14 0 1 1.34 7.94 3.64 o -12 0 1 0.45 0.82 1.36 o -10 0 1 2.15 14.79 2.48 o -8 0 1 6.03 8.08 1.59 o -6 0 1 38.99 51.20 3.10 o -4 0 1 13460.96 14694.30 472.13 o -2 0 1 21.79 -0.66 0.44 o 2 0 1 3398.28 4024.42 130.10 o 4 0 1 5037.54 3852.66 125.10 o 6 0 1 12.24 38.76 2.80 o 8 0 1 9.86 6.83 1.76 o 10 0 1 14.80 17.21 3.10 o 12 0 1 1.36 3.73 2.04 o -13 1 1 22.85 26.85 2.84 o -11 1 1 20.85 19.63 2.19 o -9 1 1 220.95 189.44 10.08 o -7 1 1 128.49 94.40 2.61 o -5 1 1 467.81 494.73 9.77 o -3 1 1 16363.88 14890.84 220.14 o -1 1 1 341.81 221.31 3.76 o 1 1 1 3456.58 4144.85 93.08 o 3 1 1 10.25 20.04 1.07 o 5 1 1 355.21 492.28 17.59 o 7 1 1 211.33 219.55 20.22 o 9 1 1 242.36 267.36 45.90 o 11 1 1 120.96 126.29 40.67 o 13 1 1 48.77 57.88 22.90 o -12 2 1 16.79 14.26 1.86 o -10 2 1 276.15 239.01 7.55 o -8 2 1 7.97 9.31 1.18 o -6 2 1 161.66 225.28 4.45 o -4 2 1 585.19 474.22 8.14 o -2 2 1 368.77 366.12 7.30 o 0 2 1 2185.44 2814.51 44.86 o 2 2 1 1311.59 1226.74 17.73 o 4 2 1 63.75 54.55 1.78 o 6 2 1 1052.56 1155.58 27.83 o 8 2 1 12.75 26.02 3.86 o 10 2 1 81.52 103.66 48.68 o 12 2 1 15.77 27.21 35.08 o -13 3 1 27.61 28.65 2.81 o -11 3 1 4.78 6.71 1.99 o -9 3 1 108.11 92.20 3.91 o -7 3 1 63.33 68.59 2.09 o -5 3 1 82.45 73.39 1.93 o -3 3 1 689.65 538.80 10.78 o -1 3 1 1044.59 1443.32 35.67 o 1 3 1 39.06 56.49 1.42 o 3 3 1 92.33 143.84 2.60 o 5 3 1 757.11 802.78 13.81 o 7 3 1 77.78 89.77 2.72 o 9 3 1 297.05 417.89 414.69 o -12 4 1 17.99 20.85 2.97 o -10 4 1 57.35 65.95 4.88 o -8 4 1 5.17 4.35 0.77 o -6 4 1 199.54 223.77 5.53 o -4 4 1 656.52 763.18 15.23 o -2 4 1 46.73 60.80 1.99 o 0 4 1 519.46 532.18 9.21 o 2 4 1 1211.78 1176.54 19.53 o 4 4 1 1060.13 980.72 16.63 o 6 4 1 14.45 11.41 1.16 o 8 4 1 30.65 28.93 1.98 o 10 4 1 54.82 49.83 4.67 o -11 5 1 119.13 111.25 4.97 o -9 5 1 125.73 120.05 3.99 o -7 5 1 32.67 27.76 1.80 o -5 5 1 45.60 50.76 2.69 o -3 5 1 106.38 98.17 3.00 o -1 5 1 239.58 311.60 7.00 o 1 5 1 291.15 345.19 7.63 o 3 5 1 69.76 55.84 2.12 o 5 5 1 95.56 92.50 3.16 o 7 5 1 245.56 208.68 5.72 o 9 5 1 94.68 91.80 10.84 o 11 5 1 10.18 9.97 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1.89 o 12 0 2 50.08 67.55 6.42 o -13 1 2 10.13 5.28 1.33 o -11 1 2 16.04 15.58 1.84 o -9 1 2 274.83 251.93 7.62 o -7 1 2 1036.98 1074.71 25.03 o -5 1 2 4329.38 5086.58 80.63 o -3 1 2 2228.65 2769.24 35.73 o -1 1 2 6740.94 6338.85 89.32 o 1 1 2 327.42 398.21 8.80 o 3 1 2 158.10 176.75 8.76 o 5 1 2 116.05 112.51 3.90 o 7 1 2 70.93 98.27 3.95 o 9 1 2 45.26 44.08 6.43 o 11 1 2 11.29 17.85 2.91 o -14 2 2 7.79 8.50 2.43 o -12 2 2 7.81 18.39 2.17 o -10 2 2 73.03 68.54 3.23 o -8 2 2 191.35 181.96 4.55 o -6 2 2 89.11 61.23 1.80 o -4 2 2 431.69 334.36 6.83 o -2 2 2 733.06 676.25 11.18 o 0 2 2 5460.52 6316.80 171.94 o 2 2 2 1147.50 1212.50 17.66 o 4 2 2 465.61 357.19 8.64 o 6 2 2 885.14 896.11 57.26 o 8 2 2 139.33 134.98 15.68 o 10 2 2 24.99 20.09 7.23 o 12 2 2 10.09 19.32 14.74 o -13 3 2 13.72 12.75 1.83 o -11 3 2 35.55 35.14 2.64 o -9 3 2 142.30 125.43 4.28 o -7 3 2 247.04 220.09 4.48 o -5 3 2 1378.96 1444.55 23.65 o -3 3 2 2020.20 1925.58 35.90 o -1 3 2 448.15 649.90 45.61 o 1 3 2 1115.14 1266.62 18.47 o 3 3 2 280.44 322.35 5.26 o 5 3 2 35.01 41.34 1.59 o 7 3 2 51.18 51.00 7.84 o 9 3 2 192.81 237.10 79.38 o 11 3 2 151.85 661.64 37.51 o -12 4 2 5.86 10.56 1.58 o -10 4 2 209.97 248.71 6.47 o -8 4 2 201.31 228.13 5.77 o -6 4 2 255.13 229.11 6.46 o -4 4 2 116.27 116.53 3.25 o -2 4 2 108.66 84.38 2.53 o 0 4 2 144.82 163.05 3.32 o 2 4 2 22.70 21.34 0.85 o 4 4 2 327.95 309.60 6.06 o 6 4 2 160.67 150.78 10.15 o 8 4 2 264.41 323.82 112.88 o 10 4 2 40.11 71.72 88.39 o -11 5 2 9.99 14.12 1.57 o -9 5 2 10.16 8.04 1.08 o -7 5 2 66.16 59.34 2.42 o -5 5 2 11.19 13.59 1.21 o -3 5 2 244.85 249.76 5.95 o -1 5 2 492.70 534.92 11.15 o 1 5 2 201.37 237.82 7.70 o 3 5 2 412.73 373.22 15.23 o 5 5 2 19.21 23.87 3.96 o 7 5 2 72.06 90.02 21.45 o 9 5 2 51.56 81.20 90.98 o -10 6 2 1.44 2.37 0.79 o -8 6 2 22.96 25.83 1.89 o -6 6 2 10.88 11.05 1.24 o -4 6 2 74.61 90.13 3.32 o -2 6 2 88.17 77.08 3.51 o 0 6 2 52.70 47.72 3.30 o 2 6 2 343.21 303.82 9.27 o 4 6 2 122.17 117.16 4.95 o 6 6 2 159.08 171.20 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