#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/37/2213754.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_2213754_Fobs loop_ _publ_author_name 'Yao, Jing-Cai' 'Zhang, Li' 'Qu, Li' 'Liu, Cong' 'Wang, Wei' _publ_section_title ; 1,1'-(Butane-1,4-diyl)bis(imidazolium) bis(perchlorate) ; _journal_coeditor_code DN2176 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3029 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.273 _cell_angle_beta 96.074 _cell_angle_gamma 95.853 _cell_length_a 5.5568 _cell_length_b 7.6280 _cell_length_c 9.6139 _exptl_crystal_F_000 202.00 _reflns_d_resolution_high 0.8257 _[local]_cod_data_source_file dn2176Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.97 _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 0.27 -0.05 0.05 o 2 0 0 1316.26 1329.98 11.87 o 3 0 0 633.75 677.81 6.09 o 4 0 0 61.68 62.53 1.41 o 5 0 0 42.69 43.89 0.87 o 6 0 0 0.33 -0.02 0.22 o -6 1 0 0.13 0.03 0.21 o -5 1 0 0.72 1.67 0.19 o -4 1 0 297.78 324.65 3.11 o -2 1 0 115.07 112.58 1.37 o -1 1 0 6.84 6.53 0.13 o 0 1 0 216.62 225.41 3.64 o 1 1 0 1710.36 1632.84 20.06 o 2 1 0 423.88 410.00 3.72 o 3 1 0 111.03 109.75 1.51 o 4 1 0 335.47 351.33 3.36 o 5 1 0 12.90 12.91 0.62 o 6 1 0 0.00 -0.15 0.21 o -6 2 0 6.09 5.18 0.51 o -5 2 0 70.36 70.84 1.20 o -4 2 0 60.49 61.00 0.80 o -3 2 0 460.93 473.91 4.34 o -2 2 0 189.62 173.76 1.68 o -1 2 0 502.88 490.38 4.37 o 0 2 0 4733.74 4201.25 160.93 o 1 2 0 2837.25 2665.21 24.23 o 2 2 0 232.39 256.57 2.41 o 3 2 0 249.29 253.52 2.46 o 4 2 0 268.75 276.72 2.73 o 5 2 0 50.80 50.67 0.98 o 6 2 0 11.16 12.23 0.71 o -6 3 0 1.31 1.79 0.36 o -5 3 0 6.92 10.33 0.61 o -4 3 0 216.26 225.16 2.28 o -3 3 0 13.87 19.26 0.36 o -2 3 0 58.26 62.20 0.73 o -1 3 0 0.06 2.04 0.18 o 0 3 0 983.88 972.28 10.69 o 1 3 0 364.91 355.63 4.07 o 2 3 0 77.57 68.78 0.79 o 3 3 0 173.39 170.57 1.76 o 4 3 0 25.30 24.42 0.49 o 5 3 0 14.73 16.03 0.76 o -6 4 0 4.61 7.63 0.61 o -5 4 0 68.82 70.12 1.81 o -4 4 0 14.57 14.01 0.35 o -3 4 0 2.00 3.03 0.16 o -2 4 0 0.81 0.78 0.09 o -1 4 0 51.77 57.40 0.68 o 0 4 0 45.50 46.36 0.77 o 1 4 0 896.84 929.15 10.25 o 2 4 0 0.15 0.30 0.11 o 3 4 0 212.50 214.80 2.75 o 4 4 0 77.61 76.02 1.29 o 5 4 0 8.49 7.35 0.57 o -5 5 0 68.27 72.17 1.88 o -4 5 0 114.38 112.46 1.64 o -3 5 0 1.26 0.71 0.17 o -2 5 0 139.49 143.43 1.53 o -1 5 0 142.15 147.27 2.79 o 0 5 0 148.33 139.41 2.19 o 1 5 0 42.92 42.14 0.80 o 2 5 0 167.94 167.42 2.26 o 3 5 0 2.07 1.82 0.21 o 4 5 0 0.15 0.38 0.22 o 5 5 0 4.84 4.54 0.48 o -5 6 0 3.66 2.92 0.41 o -4 6 0 53.79 52.14 1.46 o -3 6 0 20.33 22.58 0.61 o -2 6 0 107.10 115.09 1.74 o -1 6 0 39.85 38.42 0.80 o 0 6 0 45.04 38.34 0.80 o 1 6 0 61.63 66.63 2.09 o 2 6 0 16.01 14.84 0.99 o 3 6 0 78.43 74.09 1.66 o 4 6 0 2.82 3.31 0.30 o -4 7 0 7.47 7.32 0.58 o -3 7 0 0.52 0.79 0.19 o -2 7 0 13.74 13.96 0.68 o -1 7 0 147.20 152.38 2.20 o 0 7 0 25.90 27.52 0.71 o 1 7 0 60.19 58.95 1.56 o 2 7 0 7.40 6.83 0.51 o 3 7 0 9.36 10.65 0.48 o -3 8 0 18.03 19.79 0.86 o -2 8 0 125.05 129.31 2.03 o -1 8 0 1.02 0.22 0.16 o 0 8 0 0.87 0.48 0.23 o 1 8 0 5.78 6.24 0.38 o 2 8 0 9.04 8.64 0.45 o -2 9 0 25.83 24.89 0.77 o -1 9 0 22.48 22.28 0.74 o 0 9 0 9.22 8.63 0.46 o 0 -9 1 3.98 4.07 0.34 o 1 -9 1 5.22 6.25 0.41 o 2 -9 1 2.77 2.58 0.31 o -2 -8 1 6.25 7.69 0.43 o -1 -8 1 10.00 10.14 1.11 o 0 -8 1 46.58 41.11 0.95 o 1 -8 1 32.57 32.22 0.83 o 2 -8 1 46.17 45.77 1.02 o 3 -8 1 23.21 23.47 0.72 o -3 -7 1 10.55 11.60 0.50 o -2 -7 1 29.79 30.18 0.78 o -1 -7 1 32.77 35.05 0.83 o 0 -7 1 0.03 -0.11 0.13 o 1 -7 1 24.32 22.14 0.62 o 2 -7 1 2.07 2.32 0.24 o 3 -7 1 159.00 170.71 2.42 o -4 -6 1 0.03 0.26 0.17 o -3 -6 1 2.95 3.23 0.28 o -2 -6 1 3.65 4.43 0.49 o -1 -6 1 334.87 330.26 4.06 o 0 -6 1 153.85 153.37 2.11 o 1 -6 1 64.19 64.45 1.11 o 2 -6 1 140.27 141.70 2.00 o 3 -6 1 13.31 13.86 0.71 o 4 -6 1 30.99 33.40 0.77 o 5 -6 1 29.32 27.52 1.08 o -5 -5 1 4.42 3.63 0.46 o -4 -5 1 40.95 39.53 0.88 o -3 -5 1 34.44 36.61 0.80 o -2 -5 1 102.40 106.99 2.14 o -1 -5 1 83.41 83.68 1.52 o 0 -5 1 27.49 27.14 0.60 o 1 -5 1 21.50 20.48 1.23 o 2 -5 1 2.36 3.65 0.33 o 3 -5 1 269.48 265.02 2.64 o 4 -5 1 8.54 11.12 0.42 o 5 -5 1 0.72 0.59 0.28 o -5 -4 1 1.91 1.90 0.35 o -4 -4 1 8.91 7.56 0.36 o -3 -4 1 14.76 16.28 0.47 o -2 -4 1 196.14 179.23 2.29 o -1 -4 1 344.21 322.47 3.79 o 0 -4 1 47.42 45.03 0.76 o 1 -4 1 9.84 5.54 0.20 o 2 -4 1 1.60 2.38 0.16 o 3 -4 1 188.97 190.12 1.94 o 4 -4 1 85.65 85.34 1.16 o 5 -4 1 52.40 55.67 1.58 o 6 -4 1 7.98 10.56 0.73 o -6 -3 1 1.60 1.71 0.38 o -5 -3 1 58.00 58.38 1.10 o -4 -3 1 105.33 106.88 1.26 o -3 -3 1 51.55 50.96 0.69 o -2 -3 1 701.76 743.10 6.65 o -1 -3 1 41.00 47.29 0.61 o 0 -3 1 37.81 32.90 0.63 o 1 -3 1 19.59 17.30 0.53 o 2 -3 1 232.31 222.25 2.13 o 3 -3 1 144.25 137.88 1.46 o 4 -3 1 15.19 15.31 0.49 o 5 -3 1 8.14 6.29 0.50 o 6 -3 1 21.57 22.43 1.02 o -6 -2 1 4.02 3.15 0.29 o -5 -2 1 1.02 0.96 0.19 o -4 -2 1 0.85 0.85 0.12 o -3 -2 1 198.02 201.25 2.00 o -2 -2 1 91.89 79.97 0.87 o -1 -2 1 389.12 411.90 4.58 o 0 -2 1 455.08 471.82 10.90 o 1 -2 1 50.62 67.60 0.71 o 2 -2 1 101.24 123.87 1.25 o 3 -2 1 210.06 237.43 2.30 o 4 -2 1 27.11 26.85 0.47 o 5 -2 1 12.27 15.70 0.77 o 6 -2 1 1.55 2.23 0.38 o -6 -1 1 27.17 26.93 0.73 o -5 -1 1 71.35 71.57 1.22 o -4 -1 1 43.64 40.24 0.61 o -3 -1 1 60.38 55.36 0.69 o -2 -1 1 74.46 74.38 0.80 o -1 -1 1 3488.36 2939.60 36.15 o 0 -1 1 61.90 83.63 1.02 o 1 -1 1 6883.56 5282.50 106.01 o 2 -1 1 849.20 817.40 7.30 o 3 -1 1 279.31 296.43 2.80 o 4 -1 1 20.08 22.69 0.42 o 5 -1 1 4.30 3.79 0.41 o 6 -1 1 22.18 23.28 1.02 o -6 0 1 0.15 0.08 0.23 o -5 0 1 0.36 0.19 0.22 o -4 0 1 75.20 86.46 1.83 o -3 0 1 425.01 435.88 3.99 o -2 0 1 198.31 198.12 1.86 o -1 0 1 1036.98 1023.40 23.81 o 1 0 1 184.10 193.29 2.18 o 2 0 1 17.76 10.25 0.24 o 3 0 1 458.36 464.25 4.25 o 4 0 1 14.37 13.81 0.33 o 5 0 1 50.91 56.20 1.03 o 6 0 1 0.98 0.88 0.30 o -6 1 1 29.71 29.20 1.12 o -5 1 1 0.04 0.04 0.12 o -4 1 1 19.67 17.31 0.97 o -3 1 1 408.44 417.83 3.84 o -2 1 1 1436.50 1405.34 12.50 o -1 1 1 1942.25 2041.75 22.14 o 0 1 1 922.74 922.41 14.39 o 1 1 1 5016.77 4148.73 149.36 o 2 1 1 231.14 253.90 2.37 o 3 1 1 33.02 36.52 0.52 o 4 1 1 92.05 85.04 1.04 o 5 1 1 76.28 75.07 1.26 o 6 1 1 22.33 25.01 1.02 o -6 2 1 8.45 9.09 0.64 o -5 2 1 2.95 3.68 0.37 o -4 2 1 88.11 97.14 1.43 o -3 2 1 415.00 419.13 3.86 o -2 2 1 83.27 100.44 1.04 o -1 2 1 7.09 4.18 0.12 o 0 2 1 1.72 2.53 0.35 o 1 2 1 2344.93 2228.09 25.06 o 2 2 1 278.38 268.58 2.53 o 3 2 1 232.28 229.00 2.25 o 4 2 1 57.15 55.21 0.78 o 5 2 1 11.68 11.74 0.45 o 6 2 1 8.80 9.63 0.64 o -6 3 1 11.44 10.08 0.66 o -5 3 1 2.13 4.03 0.29 o -4 3 1 41.46 40.57 1.14 o -3 3 1 149.23 154.32 1.59 o -2 3 1 0.60 6.89 0.63 o -1 3 1 16.72 16.18 0.27 o 0 3 1 202.82 254.25 2.97 o 1 3 1 53.95 52.54 0.61 o 2 3 1 1171.57 1174.78 10.42 o 3 3 1 22.68 23.57 0.43 o 4 3 1 129.05 132.52 1.88 o 5 3 1 60.35 61.31 1.63 o -6 4 1 18.51 18.32 0.90 o -5 4 1 0.03 1.61 0.64 o -4 4 1 192.85 192.01 2.52 o -3 4 1 109.62 116.48 1.82 o -2 4 1 201.92 223.29 2.50 o -1 4 1 239.07 247.07 2.36 o 0 4 1 327.38 332.58 3.88 o 1 4 1 780.98 775.66 11.11 o 2 4 1 6.82 6.43 0.48 o 3 4 1 158.51 152.07 2.08 o 4 4 1 0.00 0.02 0.19 o 5 4 1 2.40 3.70 0.42 o -5 5 1 3.67 5.41 0.63 o -4 5 1 36.95 30.70 0.72 o -3 5 1 66.87 67.79 0.89 o -2 5 1 0.10 0.13 0.07 o -1 5 1 6.92 6.77 0.48 o 0 5 1 4.82 3.27 0.22 o 1 5 1 29.37 27.40 0.81 o 2 5 1 330.44 318.25 6.46 o 3 5 1 37.92 33.39 0.77 o 4 5 1 54.56 51.38 1.06 o 5 5 1 6.93 6.61 0.58 o -5 6 1 23.53 23.34 0.70 o -4 6 1 179.18 169.78 3.42 o -3 6 1 0.28 0.45 0.15 o -2 6 1 4.64 5.39 0.46 o -1 6 1 16.43 15.88 0.76 o 0 6 1 258.20 263.96 3.33 o 1 6 1 30.03 33.16 1.80 o 2 6 1 0.17 0.43 0.15 o 3 6 1 22.69 21.80 0.65 o 4 6 1 21.82 22.53 0.85 o -4 7 1 11.59 15.39 0.83 o -3 7 1 242.53 253.05 3.33 o -2 7 1 22.42 25.97 1.06 o -1 7 1 163.91 160.29 3.37 o 0 7 1 33.74 30.69 0.76 o 1 7 1 0.00 0.14 0.13 o 2 7 1 22.06 21.36 0.66 o 3 7 1 5.11 4.04 0.33 o -3 8 1 11.80 9.74 1.11 o -2 8 1 12.04 13.21 0.81 o -1 8 1 16.79 17.28 0.60 o 0 8 1 79.40 75.89 1.40 o 1 8 1 4.37 4.07 0.57 o 2 8 1 0.37 0.60 0.37 o -1 9 1 30.12 26.98 0.81 o 0 9 1 21.91 24.15 0.77 o 0 -9 2 16.17 15.32 0.60 o 1 -9 2 2.90 2.20 0.29 o 2 -9 2 29.93 29.77 0.86 o -2 -8 2 37.90 34.76 0.91 o -1 -8 2 19.06 19.05 0.64 o 0 -8 2 14.12 13.96 0.53 o 1 -8 2 9.34 10.49 0.46 o 2 -8 2 17.80 20.19 1.19 o 3 -8 2 2.80 2.68 0.42 o -3 -7 2 0.45 0.93 0.21 o -2 -7 2 8.10 7.28 0.39 o -1 -7 2 4.94 4.13 0.30 o 0 -7 2 314.20 304.24 4.80 o 1 -7 2 48.21 46.15 0.96 o 2 -7 2 119.26 117.15 1.81 o 3 -7 2 37.18 34.45 1.20 o 4 -7 2 2.49 2.14 0.38 o -4 -6 2 13.33 14.14 0.67 o -3 -6 2 31.30 29.16 0.75 o -2 -6 2 160.46 163.23 2.29 o -1 -6 2 25.20 27.40 0.79 o 0 -6 2 49.72 53.40 1.97 o 1 -6 2 15.20 14.98 0.47 o 2 -6 2 85.65 81.36 1.31 o 3 -6 2 10.66 9.27 0.38 o 4 -6 2 118.78 115.36 2.64 o 5 -6 2 1.77 0.57 0.27 o -5 -5 2 18.51 19.50 0.97 o -4 -5 2 0.13 0.46 0.27 o -3 -5 2 83.42 80.73 1.33 o -2 -5 2 33.71 35.53 0.75 o -1 -5 2 365.15 346.87 4.14 o 0 -5 2 782.09 759.98 13.27 o 1 -5 2 0.13 0.19 0.09 o 2 -5 2 126.27 122.80 1.35 o 3 -5 2 10.50 11.05 0.31 o 4 -5 2 100.18 95.92 1.51 o 5 -5 2 23.62 24.99 1.00 o -5 -4 2 9.23 9.30 0.64 o -4 -4 2 73.82 76.32 1.28 o -3 -4 2 89.08 84.39 1.32 o -2 -4 2 34.18 34.48 0.79 o -1 -4 2 42.67 41.86 0.54 o 0 -4 2 65.52 72.35 0.85 o 1 -4 2 497.09 516.31 4.70 o 2 -4 2 62.70 51.63 0.68 o 3 -4 2 203.62 205.33 2.57 o 4 -4 2 105.27 104.55 2.21 o 5 -4 2 26.93 30.20 1.03 o 6 -4 2 0.35 0.24 0.25 o -6 -3 2 1.92 1.59 0.37 o -5 -3 2 25.71 25.86 1.11 o -4 -3 2 18.42 18.51 0.51 o -3 -3 2 22.32 24.04 0.68 o -2 -3 2 7.72 7.75 0.20 o -1 -3 2 321.71 296.07 2.75 o 0 -3 2 101.47 90.27 0.94 o 1 -3 2 427.73 470.71 4.26 o 2 -3 2 2.14 7.00 0.47 o 3 -3 2 95.55 89.99 1.04 o 4 -3 2 222.75 230.83 2.92 o 5 -3 2 17.00 18.62 0.88 o 6 -3 2 9.67 8.60 0.65 o -6 -2 2 3.08 3.64 0.32 o -5 -2 2 31.99 31.74 1.12 o -4 -2 2 195.52 200.41 2.57 o -3 -2 2 13.86 12.73 0.28 o -2 -2 2 47.32 48.52 0.59 o -1 -2 2 17.30 16.76 0.33 o 0 -2 2 2030.87 1934.76 20.90 o 1 -2 2 410.36 413.27 3.73 o 2 -2 2 286.60 257.11 2.42 o 3 -2 2 385.03 381.09 3.55 o 4 -2 2 0.76 3.14 0.76 o 5 -2 2 30.00 29.65 0.72 o -6 -1 2 7.24 6.68 0.39 o -5 -1 2 32.59 30.57 0.73 o -4 -1 2 19.78 26.07 1.50 o -3 -1 2 50.66 53.95 1.04 o -2 -1 2 6.09 11.54 0.41 o -1 -1 2 1055.12 1011.67 23.60 o 0 -1 2 254.29 272.25 2.47 o 1 -1 2 576.02 577.83 6.29 o 2 -1 2 184.84 206.48 1.96 o 3 -1 2 82.55 81.22 1.24 o 4 -1 2 179.70 190.35 2.46 o 5 -1 2 6.24 5.83 0.65 o 6 -1 2 9.29 10.24 0.68 o -6 0 2 9.67 10.78 0.47 o -5 0 2 85.99 85.04 1.72 o -4 0 2 55.32 52.32 0.93 o -3 0 2 53.51 59.47 0.70 o -2 0 2 1.34 1.88 0.13 o -1 0 2 1302.54 1262.61 25.83 o 0 0 2 2618.38 2047.55 23.48 o 1 0 2 407.74 395.60 4.36 o 2 0 2 351.84 336.47 3.78 o 3 0 2 87.46 91.35 1.02 o 4 0 2 26.41 25.40 0.70 o 5 0 2 49.48 48.33 0.97 o 6 0 2 2.30 2.28 0.40 o -6 1 2 1.33 1.09 0.22 o -5 1 2 0.39 0.69 0.17 o -4 1 2 319.19 334.79 3.98 o -3 1 2 112.36 105.78 1.84 o -2 1 2 436.28 401.44 6.22 o -1 1 2 1917.84 1902.36 16.90 o 0 1 2 252.52 244.51 2.23 o 1 1 2 21.55 19.50 0.28 o 2 1 2 13.51 11.93 0.63 o 3 1 2 433.50 420.54 3.90 o 4 1 2 75.42 72.69 1.18 o 5 1 2 0.05 -0.03 0.14 o 6 1 2 8.78 8.56 0.61 o -6 2 2 14.23 17.00 0.99 o -5 2 2 31.98 32.06 0.75 o -4 2 2 12.53 11.63 0.40 o -3 2 2 102.25 99.32 1.07 o -2 2 2 18.10 16.02 0.27 o -1 2 2 299.20 273.33 2.52 o 0 2 2 939.00 955.35 10.36 o 1 2 2 242.22 291.64 3.28 o 2 2 2 1.11 1.07 0.09 o 3 2 2 44.39 46.51 0.78 o 4 2 2 157.96 162.91 1.76 o 5 2 2 28.15 28.90 0.73 o 6 2 2 7.68 8.98 0.65 o -6 3 2 0.12 0.51 0.18 o -5 3 2 80.63 81.82 1.38 o -4 3 2 121.69 125.84 3.70 o -3 3 2 82.23 68.18 0.83 o -2 3 2 214.23 222.50 2.15 o -1 3 2 96.83 108.38 1.12 o 0 3 2 161.25 161.10 1.57 o 1 3 2 153.75 149.68 1.49 o 2 3 2 554.35 557.25 5.08 o 3 3 2 79.04 73.92 0.93 o 4 3 2 40.10 35.59 0.77 o 5 3 2 0.69 0.94 0.28 o -6 4 2 4.53 5.13 0.69 o -5 4 2 42.02 40.54 1.14 o -4 4 2 0.49 0.94 0.50 o -3 4 2 7.41 9.74 0.63 o -2 4 2 3.02 3.56 0.16 o -1 4 2 104.96 104.67 1.13 o 0 4 2 1.60 1.85 0.21 o 1 4 2 147.78 158.97 3.23 o 2 4 2 34.20 31.92 0.67 o 3 4 2 170.84 173.02 2.33 o 4 4 2 13.11 13.24 0.48 o 5 4 2 4.15 4.29 0.47 o -5 5 2 46.32 44.33 0.98 o -4 5 2 18.53 16.39 0.53 o -3 5 2 101.24 102.76 1.22 o -2 5 2 0.24 0.11 0.07 o -1 5 2 52.21 57.07 1.29 o 0 5 2 19.85 21.87 0.54 o 1 5 2 162.30 162.25 3.96 o 2 5 2 59.52 58.63 1.16 o 3 5 2 0.02 0.09 0.12 o 4 5 2 3.27 4.43 0.36 o -5 6 2 5.34 3.58 0.32 o -4 6 2 18.80 21.24 0.94 o -3 6 2 22.86 28.98 0.70 o -2 6 2 162.58 168.93 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