#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2008613.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_2008613_Fobs loop_ _publ_author_name 'Therrien, B.' 'Beauchamp, A. L.' _publ_section_title ; 1,1'-Dimethyl-2,2'-biimidazole ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900054 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.880 _cell_angle_gamma 90.000 _cell_length_a 6.6760 _cell_length_b 5.5670 _cell_length_c 11.4710 _exptl_crystal_F_000 172.00 _reflns_d_resolution_high 0.8215 _[local]_cod_data_source_file qa0113sup2.hkl _[local]_cod_data_source_block bruno11 #BEGIN Tags that were not found in dictionaries: _shelx_title ' DIMETHYL BI-IMIDAZOLE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.56 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 95.02 94.75 1.18 o 4 0 0 303.10 322.83 3.54 o 6 0 0 29.09 30.31 1.70 o 1 1 0 346.55 335.83 1.85 o 2 1 0 69.11 71.13 1.18 o 3 1 0 19.84 19.03 0.78 o 4 1 0 16.94 16.10 0.92 o 5 1 0 49.84 54.53 1.83 o 6 1 0 5.98 6.68 1.05 o 7 1 0 19.73 19.72 1.31 o 0 2 0 479.21 518.62 3.04 o 1 2 0 675.02 664.04 3.44 o 2 2 0 23.78 20.51 0.78 o 3 2 0 64.34 63.30 1.44 o 4 2 0 98.51 103.98 2.36 o 5 2 0 7.75 7.89 1.18 o 6 2 0 2.23 3.06 0.92 o 7 2 0 0.74 1.48 0.65 o 1 3 0 45.55 44.98 1.18 o 2 3 0 40.08 37.95 1.18 o 3 3 0 12.81 12.62 1.05 o 4 3 0 48.80 46.67 1.70 o 5 3 0 17.39 17.46 1.31 o 6 3 0 6.46 5.30 0.92 o 7 3 0 0.09 0.35 0.39 o 0 4 0 1.73 1.77 0.65 o 1 4 0 0.41 0.63 0.65 o 2 4 0 5.51 5.26 0.92 o 3 4 0 2.93 3.32 0.92 o 4 4 0 27.67 25.91 1.57 o 5 4 0 0.00 0.08 0.78 o 6 4 0 0.00 0.08 0.52 o 1 5 0 11.64 10.17 1.18 o 2 5 0 3.82 3.16 1.05 o 3 5 0 2.29 2.14 1.05 o 4 5 0 13.76 12.71 1.05 o 5 5 0 1.49 1.32 0.52 o 0 6 0 41.08 40.99 1.57 o 1 6 0 0.03 0.56 0.65 o 2 6 0 4.93 5.86 0.78 o 3 6 0 0.50 0.27 0.52 o -7 0 1 36.16 42.52 1.70 o -5 0 1 8.02 7.87 1.05 o -3 0 1 6.80 7.95 0.65 o -1 0 1 2220.77 1795.01 3.14 o 1 0 1 1700.12 1854.34 4.01 o 3 0 1 0.43 0.39 0.52 o 5 0 1 14.09 14.46 1.31 o 7 0 1 19.95 20.31 1.31 o -7 1 1 0.32 0.85 0.78 o -6 1 1 34.21 35.64 1.83 o -5 1 1 1.93 2.73 0.92 o -4 1 1 0.26 0.18 0.52 o -3 1 1 86.54 99.13 1.70 o -2 1 1 21.36 20.32 0.65 o -1 1 1 134.58 125.50 1.05 o 0 1 1 186.02 197.54 0.92 o 1 1 1 3492.27 3755.05 24.30 o 2 1 1 705.55 755.32 3.71 o 3 1 1 14.64 14.45 0.78 o 4 1 1 12.90 12.71 0.92 o 5 1 1 99.18 104.14 2.62 o 6 1 1 5.33 6.62 1.05 o 7 1 1 1.58 2.26 0.78 o -7 2 1 0.01 0.09 0.65 o -6 2 1 0.92 1.07 0.92 o -5 2 1 96.44 97.86 2.49 o -4 2 1 26.63 26.63 1.18 o -3 2 1 24.10 27.82 1.05 o -2 2 1 15.67 15.08 0.65 o -1 2 1 3.05 3.05 0.39 o 0 2 1 30.14 32.80 0.52 o 1 2 1 40.26 43.12 0.92 o 2 2 1 72.77 79.82 1.44 o 3 2 1 5.42 6.62 0.65 o 4 2 1 9.24 9.05 0.92 o 5 2 1 0.34 1.46 0.92 o 6 2 1 26.91 26.25 1.57 o 7 2 1 2.00 2.51 0.65 o -7 3 1 1.92 1.09 0.65 o -6 3 1 0.75 0.47 0.92 o -5 3 1 18.08 17.33 1.31 o -4 3 1 2.04 2.73 0.92 o -3 3 1 29.70 28.83 1.31 o -2 3 1 1.30 1.41 0.52 o -1 3 1 118.64 133.49 2.10 o 0 3 1 153.83 162.38 1.57 o 1 3 1 86.51 94.46 1.83 o 2 3 1 10.49 9.39 0.78 o 3 3 1 0.95 1.32 0.65 o 4 3 1 22.35 20.59 1.31 o 5 3 1 59.26 59.33 2.09 o 6 3 1 1.31 1.14 0.78 o -6 4 1 1.64 2.00 0.65 o -5 4 1 16.24 15.03 1.18 o -4 4 1 15.91 14.80 1.31 o -3 4 1 82.51 77.76 2.22 o -2 4 1 30.59 31.00 1.44 o -1 4 1 0.94 1.56 0.65 o 0 4 1 71.77 73.88 1.31 o 1 4 1 1.71 1.18 0.65 o 2 4 1 13.24 13.21 1.18 o 3 4 1 1.12 0.84 0.92 o 4 4 1 1.19 0.90 1.05 o 5 4 1 4.40 4.42 0.92 o 6 4 1 0.72 0.37 0.52 o -5 5 1 0.92 1.07 0.52 o -4 5 1 0.21 0.16 0.78 o -3 5 1 6.14 6.07 1.05 o -2 5 1 1.27 2.63 0.92 o -1 5 1 15.47 16.47 1.31 o 0 5 1 35.74 36.73 1.18 o 1 5 1 2.81 2.51 0.92 o 2 5 1 14.26 11.09 1.18 o 3 5 1 7.28 5.71 1.05 o 4 5 1 0.37 0.94 0.65 o 5 5 1 1.54 1.96 0.52 o -3 6 1 5.56 4.25 0.65 o -2 6 1 0.30 0.51 0.65 o -1 6 1 13.36 13.88 1.18 o 0 6 1 1.56 1.75 0.52 o 1 6 1 32.84 31.80 1.44 o 2 6 1 0.38 0.39 0.65 o 3 6 1 0.01 0.78 0.52 o -8 0 2 1.31 0.72 0.52 o -6 0 2 77.36 90.74 2.62 o -4 0 2 104.60 117.80 2.09 o -2 0 2 227.86 200.45 1.58 o 0 0 2 348.67 289.52 0.93 o 2 0 2 2.37 2.41 0.39 o 4 0 2 0.00 0.08 0.65 o 6 0 2 72.26 78.44 2.49 o -8 1 2 2.60 2.67 0.52 o -7 1 2 0.64 0.46 0.92 o -6 1 2 25.71 27.05 1.57 o -5 1 2 63.35 67.84 2.09 o -4 1 2 271.67 305.62 3.41 o -3 1 2 69.63 68.93 1.31 o -2 1 2 3.78 3.78 0.39 o -1 1 2 0.03 0.09 0.39 o 0 1 2 4168.33 4338.27 17.81 o 1 1 2 1894.40 2071.56 5.58 o 2 1 2 26.65 31.33 0.92 o 3 1 2 83.08 88.48 1.70 o 4 1 2 66.86 67.33 1.83 o 5 1 2 0.02 0.16 0.92 o 6 1 2 0.50 0.29 0.92 o 7 1 2 1.14 0.51 0.78 o -7 2 2 24.30 25.94 1.31 o -6 2 2 2.27 1.07 1.05 o -5 2 2 7.29 6.93 1.05 o -4 2 2 59.52 62.87 1.83 o -3 2 2 112.22 112.12 1.96 o -2 2 2 0.58 0.30 0.39 o -1 2 2 161.95 156.27 1.70 o 0 2 2 11.06 11.71 0.39 o 1 2 2 2.30 1.63 0.39 o 2 2 2 345.97 366.97 3.28 o 3 2 2 0.02 0.33 0.52 o 4 2 2 0.14 0.22 0.78 o 5 2 2 42.55 41.86 1.83 o 6 2 2 18.86 19.00 1.31 o 7 2 2 2.01 1.33 0.52 o -7 3 2 2.29 2.26 0.52 o -6 3 2 0.53 0.29 0.92 o -5 3 2 0.59 0.80 0.92 o -4 3 2 40.51 39.98 1.70 o -3 3 2 20.07 18.83 1.05 o -2 3 2 209.69 203.14 2.75 o -1 3 2 0.46 0.51 0.39 o 0 3 2 12.18 12.80 0.52 o 1 3 2 64.90 62.74 1.44 o 2 3 2 37.11 32.56 1.18 o 3 3 2 0.93 0.43 0.78 o 4 3 2 2.99 2.21 0.92 o 5 3 2 0.42 0.34 0.92 o 6 3 2 2.90 3.32 0.78 o -6 4 2 2.32 1.95 0.65 o -5 4 2 0.34 0.22 0.92 o -4 4 2 48.34 49.59 1.96 o -3 4 2 0.17 0.55 0.92 o -2 4 2 1.15 0.54 0.78 o -1 4 2 22.77 22.12 1.18 o 0 4 2 1.69 1.71 0.52 o 1 4 2 77.91 74.83 2.09 o 2 4 2 2.88 2.93 0.92 o 3 4 2 0.35 0.30 0.92 o 4 4 2 3.38 3.07 1.05 o 5 4 2 1.51 1.79 0.78 o -5 5 2 0.00 0.08 0.52 o -4 5 2 11.41 10.44 1.05 o -3 5 2 0.47 0.29 0.92 o -2 5 2 19.87 18.87 1.31 o -1 5 2 2.40 3.67 0.92 o 0 5 2 32.67 32.09 1.18 o 1 5 2 12.66 11.98 1.18 o 2 5 2 20.12 19.79 1.31 o 3 5 2 11.05 11.74 1.18 o 4 5 2 4.38 5.39 0.78 o -3 6 2 1.74 1.39 0.52 o -2 6 2 2.50 2.60 0.78 o -1 6 2 4.98 6.03 0.78 o 0 6 2 2.73 1.94 0.52 o 1 6 2 0.00 0.08 0.65 o 2 6 2 3.62 3.32 0.65 o 3 6 2 2.54 2.30 0.39 o -7 0 3 5.50 5.13 1.05 o -5 0 3 20.35 24.56 1.44 o -3 0 3 568.44 539.04 3.43 o -1 0 3 155.21 128.58 1.18 o 1 0 3 1661.23 1785.71 5.40 o 3 0 3 144.76 162.68 2.49 o 5 0 3 81.77 86.39 2.49 o 7 0 3 3.86 3.95 0.65 o -8 1 3 0.64 0.89 0.39 o -7 1 3 21.45 20.97 1.44 o -6 1 3 1.02 0.54 1.05 o -5 1 3 7.84 8.85 1.05 o -4 1 3 34.13 32.44 1.18 o -3 1 3 13.50 14.39 0.78 o -2 1 3 78.94 75.27 1.18 o -1 1 3 34.62 30.44 0.65 o 0 1 3 42.78 37.24 0.52 o 1 1 3 254.43 270.36 2.23 o 2 1 3 312.07 336.87 3.02 o 3 1 3 7.22 9.27 0.78 o 4 1 3 8.58 8.75 0.92 o 5 1 3 5.52 5.87 1.05 o 6 1 3 6.81 7.48 1.05 o 7 1 3 16.65 17.29 0.92 o -7 2 3 0.08 0.75 0.65 o -6 2 3 3.85 3.96 1.05 o -5 2 3 50.30 48.21 1.83 o -4 2 3 1.97 1.73 0.65 o -3 2 3 69.11 64.10 1.44 o -2 2 3 23.77 22.30 0.78 o -1 2 3 166.69 161.70 1.84 o 0 2 3 179.60 195.75 1.44 o 1 2 3 1007.25 1029.59 5.17 o 2 2 3 353.19 358.19 3.41 o 3 2 3 78.89 78.67 1.96 o 4 2 3 0.67 0.99 0.78 o 5 2 3 33.63 33.85 1.70 o 6 2 3 1.43 1.49 0.78 o -7 3 3 0.48 0.26 0.52 o -6 3 3 2.87 2.24 0.92 o -5 3 3 30.13 29.25 1.57 o -4 3 3 11.53 9.69 1.05 o -3 3 3 88.98 88.19 2.09 o -2 3 3 55.15 49.68 1.44 o -1 3 3 70.91 76.85 1.70 o 0 3 3 8.23 9.44 0.52 o 1 3 3 30.24 28.69 1.18 o 2 3 3 4.71 5.31 0.78 o 3 3 3 1.06 1.23 0.78 o 4 3 3 0.00 0.78 0.92 o 5 3 3 0.01 0.39 0.78 o 6 3 3 7.03 7.18 0.78 o -6 4 3 19.04 18.24 1.05 o -5 4 3 6.54 6.97 1.05 o -4 4 3 2.75 2.90 1.05 o -3 4 3 22.15 21.42 1.31 o -2 4 3 0.01 0.08 0.78 o -1 4 3 39.94 41.31 1.57 o 0 4 3 98.50 108.31 1.70 o 1 4 3 37.16 35.95 1.57 o 2 4 3 1.76 1.63 0.92 o 3 4 3 27.62 25.10 1.44 o 4 4 3 0.08 0.10 0.92 o 5 4 3 4.08 4.66 0.65 o -5 5 3 0.32 0.21 0.52 o -4 5 3 4.94 5.06 1.05 o -3 5 3 43.49 44.02 1.83 o -2 5 3 0.19 0.55 0.92 o -1 5 3 6.82 8.38 1.05 o 0 5 3 4.74 5.85 0.78 o 1 5 3 38.55 34.78 1.70 o 2 5 3 6.68 7.05 1.05 o 3 5 3 0.90 0.42 0.92 o 4 5 3 0.17 0.16 0.65 o -3 6 3 8.82 9.01 0.65 o -2 6 3 0.84 0.88 0.65 o -1 6 3 0.76 0.85 0.65 o 0 6 3 0.50 0.44 0.52 o 1 6 3 0.02 0.09 0.65 o 2 6 3 0.75 0.39 0.52 o -8 0 4 4.42 5.44 0.65 o -6 0 4 30.95 32.82 1.70 o -4 0 4 241.96 233.31 2.88 o -2 0 4 1.78 1.22 0.39 o 0 0 4 168.34 151.05 1.05 o 2 0 4 19.56 20.48 0.92 o 4 0 4 58.03 61.09 1.96 o 6 0 4 7.18 8.40 1.05 o -8 1 4 2.68 2.05 0.52 o -7 1 4 8.10 9.04 1.05 o -6 1 4 73.30 73.87 2.36 o -5 1 4 26.84 29.72 1.44 o -4 1 4 1.65 2.67 0.52 o -3 1 4 187.51 173.33 2.10 o -2 1 4 0.04 0.01 0.39 o -1 1 4 49.43 45.39 0.92 o 0 1 4 110.18 101.26 0.92 o 1 1 4 0.33 0.17 0.39 o 2 1 4 216.85 228.58 2.75 o 3 1 4 11.93 12.46 0.92 o 4 1 4 0.12 0.12 0.92 o 5 1 4 0.06 0.18 0.92 o 6 1 4 45.13 47.07 1.70 o -7 2 4 1.05 1.43 0.78 o -6 2 4 12.36 14.26 1.18 o -5 2 4 33.35 32.81 1.70 o -4 2 4 1.54 1.33 0.65 o -3 2 4 12.73 13.18 0.78 o -2 2 4 116.21 113.58 1.83 o -1 2 4 160.78 164.27 2.10 o 0 2 4 5.29 6.00 0.39 o 1 2 4 473.12 484.30 3.95 o 2 2 4 135.18 147.37 2.49 o 3 2 4 21.92 21.25 1.31 o 4 2 4 7.44 6.81 1.05 o 5 2 4 0.14 0.29 0.92 o 6 2 4 2.99 3.06 0.78 o -7 3 4 0.95 1.33 0.52 o -6 3 4 16.94 18.32 1.18 o -5 3 4 4.04 5.40 1.05 o -4 3 4 76.49 74.04 2.09 o -3 3 4 0.00 0.31 0.65 o -2 3 4 24.25 23.94 1.05 o -1 3 4 0.03 0.17 0.52 o 0 3 4 6.84 7.43 0.52 o 1 3 4 21.02 20.48 1.05 o 2 3 4 217.07 210.88 3.28 o 3 3 4 25.61 25.69 1.44 o 4 3 4 9.85 10.32 1.18 o 5 3 4 4.16 4.72 0.78 o 6 3 4 2.06 1.77 0.52 o -6 4 4 3.04 2.68 0.65 o -5 4 4 10.75 10.28 1.05 o -4 4 4 5.45 5.01 0.92 o -3 4 4 5.13 5.06 0.92 o -2 4 4 118.41 119.54 2.62 o -1 4 4 0.41 1.11 0.65 o 0 4 4 1.36 1.19 0.52 o 1 4 4 35.36 33.97 1.57 o 2 4 4 65.96 59.26 2.09 o 3 4 4 13.25 11.70 1.18 o 4 4 4 1.82 1.60 0.92 o 5 4 4 0.26 0.37 0.52 o -5 5 4 0.20 0.16 0.52 o -4 5 4 0.02 0.09 0.78 o -3 5 4 16.98 17.68 1.31 o -2 5 4 4.66 4.81 1.05 o -1 5 4 1.36 1.90 0.92 o 0 5 4 15.50 15.67 0.92 o 1 5 4 4.28 3.74 0.92 o 2 5 4 3.70 3.27 0.92 o 3 5 4 0.33 0.44 0.65 o 4 5 4 0.71 0.68 0.52 o -3 6 4 0.02 0.55 0.39 o -2 6 4 17.78 18.47 1.05 o -1 6 4 2.46 3.44 0.65 o 0 6 4 3.85 4.60 0.52 o 1 6 4 0.17 0.16 0.52 o 2 6 4 1.50 1.61 0.52 o -7 0 5 25.51 26.35 1.44 o -5 0 5 114.67 104.62 2.36 o -3 0 5 242.08 225.98 2.49 o -1 0 5 222.82 216.16 2.10 o 1 0 5 108.11 112.90 1.83 o 3 0 5 130.06 143.30 2.75 o 5 0 5 7.33 7.45 1.18 o -7 1 5 0.31 0.18 0.78 o -6 1 5 0.93 1.19 0.92 o -5 1 5 1.50 1.18 0.92 o -4 1 5 13.41 12.25 0.92 o -3 1 5 163.68 152.03 2.10 o -2 1 5 60.98 61.60 1.31 o -1 1 5 28.87 29.41 0.92 o 0 1 5 239.80 248.82 1.71 o 1 1 5 46.02 46.87 1.31 o 2 1 5 32.10 33.40 1.18 o 3 1 5 0.65 1.14 0.65 o 4 1 5 19.34 19.24 1.44 o 5 1 5 9.95 9.08 1.18 o 6 1 5 0.06 0.42 0.65 o -7 2 5 1.06 1.43 0.65 o -6 2 5 1.33 0.65 0.92 o -5 2 5 12.60 11.88 1.18 o -4 2 5 94.29 93.60 2.23 o -3 2 5 12.45 13.16 0.92 o -2 2 5 80.53 76.27 1.57 o -1 2 5 43.25 40.78 1.18 o 0 2 5 14.77 15.64 0.52 o 1 2 5 1.15 1.46 0.52 o 2 2 5 132.72 139.06 2.62 o 3 2 5 0.99 1.73 0.92 o 4 2 5 0.01 1.10 0.78 o 5 2 5 0.02 0.09 0.92 o 6 2 5 1.44 0.89 0.65 o -7 3 5 7.15 6.80 0.65 o -6 3 5 6.68 5.90 0.92 o -5 3 5 68.79 68.79 2.22 o -4 3 5 6.88 5.82 1.05 o -3 3 5 6.52 7.38 0.92 o -2 3 5 0.61 0.34 0.65 o -1 3 5 133.01 142.43 2.49 o 0 3 5 6.48 7.23 0.52 o 1 3 5 187.01 187.85 3.14 o 2 3 5 22.69 19.78 1.31 o 3 3 5 166.40 151.33 3.01 o 4 3 5 0.26 0.18 0.92 o 5 3 5 0.05 0.26 0.65 o -6 4 5 11.50 11.73 0.92 o -5 4 5 0.04 0.10 0.78 o -4 4 5 16.49 15.37 1.31 o -3 4 5 21.67 20.82 1.31 o -2 4 5 0.04 0.18 0.92 o -1 4 5 0.00 0.47 0.78 o 0 4 5 19.40 21.70 1.05 o 1 4 5 10.52 10.34 1.18 o 2 4 5 12.71 11.93 1.18 o 3 4 5 1.77 1.48 0.92 o 4 4 5 2.60 1.71 0.78 o 5 4 5 0.92 0.46 0.52 o -5 5 5 2.58 2.69 0.52 o -4 5 5 8.02 8.53 0.92 o -3 5 5 17.58 16.37 1.18 o -2 5 5 0.74 0.35 0.78 o -1 5 5 34.43 38.47 1.70 o 0 5 5 8.81 9.40 0.78 o 1 5 5 0.00 0.39 0.78 o 2 5 5 0.14 0.14 0.78 o 3 5 5 5.11 5.35 0.78 o -3 6 5 6.60 7.06 0.65 o -2 6 5 4.21 4.67 0.65 o -1 6 5 0.89 0.59 0.52 o 0 6 5 1.75 1.99 0.39 o 1 6 5 1.96 1.61 0.52 o -6 0 6 81.62 78.85 2.22 o -4 0 6 17.78 17.93 1.05 o -2 0 6 31.96 31.32 1.05 o 0 0 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