#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181305 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238386.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_2238386_Fobs loop_ _publ_author_name 'Guo-Li, Huang' 'Bo, Liu' 'Jun-Feng, Kou' _publ_section_title ; 7-Benzyl-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-7-ium chloride 0.75-hydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1247 _journal_page_last o1248 _journal_volume 69 _journal_year 2013 _space_group_IT_number 145 _symmetry_space_group_name_Hall 'P 32' _symmetry_space_group_name_H-M 'P 32' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.2110 _cell_length_b 13.2110 _cell_length_c 19.5548 _exptl_crystal_F_000 1113.00 _reflns_d_resolution_high 0.8109 _cod_data_source_file ld2101Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2110411A_0m in P3(2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.15 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 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 0 0 -24 364.80 411.46 42.16 o -1 1 -24 59.29 55.34 25.64 o 0 1 -24 45.92 41.98 8.32 o -1 1 -23 44.82 41.35 6.17 o 0 1 -23 101.58 122.10 16.73 o 1 1 -23 50.41 50.78 59.38 o -3 2 -23 74.17 103.81 62.74 o -2 2 -23 317.11 296.07 49.92 o -1 2 -23 54.00 42.76 18.24 o 0 2 -23 1.06 0.80 10.16 o 1 2 -23 135.84 132.00 15.17 o 2 2 -23 41.07 42.13 3.58 o -4 3 -23 13.36 26.62 55.50 o -3 3 -23 20.52 25.20 5.54 o -2 3 -23 23.87 28.77 27.07 o -1 3 -23 37.12 57.89 61.10 o 0 3 -23 93.63 85.48 7.98 o 1 3 -23 6.80 20.33 23.93 o -4 4 -23 16.57 32.16 27.63 o -3 4 -23 42.19 61.80 65.25 o -2 4 -23 3.87 4.60 17.67 o -1 4 -23 66.74 72.62 32.59 o 0 4 -23 128.97 147.69 44.95 o -1 1 -22 59.56 61.76 39.65 o 0 1 -22 73.31 64.28 8.10 o 1 1 -22 110.58 99.48 11.17 o -3 2 -22 62.36 53.20 4.37 o -2 2 -22 28.97 27.49 40.19 o -1 2 -22 81.88 69.65 9.31 o 0 2 -22 41.78 58.30 30.48 o 1 2 -22 31.36 33.44 11.77 o 2 2 -22 99.46 101.79 9.17 o -5 3 -22 18.66 25.14 17.22 o -4 3 -22 103.37 117.44 13.57 o -3 3 -22 60.49 77.80 60.39 o -2 3 -22 35.24 36.03 30.95 o -1 3 -22 119.59 123.57 32.05 o 0 3 -22 93.62 112.20 32.54 o 1 3 -22 0.62 35.63 35.24 o 2 3 -22 76.18 84.40 6.80 o 3 3 -22 168.58 174.26 6.81 o -6 4 -22 17.90 20.50 7.99 o -5 4 -22 154.22 176.58 73.59 o -4 4 -22 36.30 36.47 3.52 o -3 4 -22 76.76 82.26 21.56 o -2 4 -22 352.11 315.28 61.54 o -1 4 -22 9.20 3.54 4.24 o 0 4 -22 12.36 40.99 43.67 o 1 4 -22 6.58 9.04 16.88 o 2 4 -22 33.54 57.23 48.21 o -6 5 -22 34.88 44.87 23.73 o -5 5 -22 96.45 89.86 40.47 o -4 5 -22 210.48 283.56 42.70 o -3 5 -22 1.36 2.77 19.99 o -2 5 -22 7.48 18.34 65.26 o -1 5 -22 65.16 52.40 9.76 o 0 5 -22 27.56 23.90 12.91 o 1 5 -22 142.70 151.12 44.23 o -5 6 -22 18.26 24.90 20.37 o -4 6 -22 45.90 40.55 18.80 o -3 6 -22 109.79 83.99 20.85 o -2 6 -22 97.83 105.81 62.65 o -1 6 -22 15.84 17.26 4.02 o 0 0 -21 37.15 45.72 89.65 o -1 1 -21 28.58 26.31 18.55 o 0 1 -21 11.32 8.07 8.26 o 1 1 -21 21.68 31.84 24.45 o -3 2 -21 82.49 89.61 28.86 o -2 2 -21 2.00 3.90 23.43 o -1 2 -21 33.19 40.96 12.88 o 0 2 -21 60.14 79.53 21.73 o 1 2 -21 72.11 80.42 19.58 o 2 2 -21 14.04 56.79 66.47 o -5 3 -21 112.22 97.61 10.88 o -4 3 -21 8.19 11.94 64.32 o -3 3 -21 153.06 173.97 12.62 o -2 3 -21 6.05 7.27 23.83 o -1 3 -21 44.86 58.08 45.99 o 0 3 -21 128.41 144.06 29.66 o 1 3 -21 36.27 72.97 20.33 o 2 3 -21 99.70 110.95 21.47 o 3 3 -21 29.41 85.69 50.01 o -7 4 -21 8.96 15.39 28.12 o -6 4 -21 14.07 17.70 37.64 o -5 4 -21 12.97 60.23 31.18 o -4 4 -21 13.85 24.40 64.02 o -3 4 -21 160.93 175.65 71.99 o -2 4 -21 51.83 75.97 40.51 o -1 4 -21 166.65 161.05 10.47 o 0 4 -21 5.51 17.43 11.17 o 1 4 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34.08 48.39 11.43 o -4 3 -18 81.91 88.50 27.21 o -3 3 -18 1003.22 967.53 21.92 o -2 3 -18 2.97 19.04 28.22 o -1 3 -18 65.29 75.53 13.09 o 0 3 -18 63.49 70.48 17.65 o 1 3 -18 333.40 362.51 27.30 o 2 3 -18 43.25 66.10 42.11 o 3 3 -18 63.31 61.31 15.28 o -7 4 -18 1.71 13.45 25.04 o -6 4 -18 121.53 182.91 39.76 o -5 4 -18 201.08 223.31 12.33 o -4 4 -18 5.51 10.18 11.34 o -3 4 -18 27.47 36.29 20.83 o -2 4 -18 584.44 552.47 38.51 o -1 4 -18 38.68 43.34 15.18 o 0 4 -18 27.13 36.86 11.83 o 1 4 -18 29.16 49.31 34.37 o 2 4 -18 28.91 41.13 25.78 o 3 4 -18 295.39 309.61 15.30 o 4 4 -18 126.95 134.67 30.09 o -9 5 -18 34.45 43.19 22.21 o -8 5 -18 42.67 56.50 24.84 o -7 5 -18 77.10 68.52 34.03 o -6 5 -18 64.89 90.17 54.07 o -5 5 -18 159.60 215.48 35.63 o -4 5 -18 77.07 90.15 67.65 o -3 5 -18 73.72 128.11 28.89 o -2 5 -18 13.71 11.59 9.10 o -1 5 -18 80.76 89.78 33.25 o 0 5 -18 166.45 152.23 37.89 o 1 5 -18 0.28 0.00 3.09 o 2 5 -18 58.63 50.77 24.59 o 3 5 -18 1.45 21.92 20.35 o 4 5 -18 10.22 16.45 30.16 o 5 5 -18 13.72 33.20 52.78 o -10 6 -18 93.10 112.54 45.57 o -9 6 -18 261.58 232.47 48.29 o -8 6 -18 96.04 122.78 71.61 o -7 6 -18 35.88 34.24 47.19 o -6 6 -18 139.06 137.20 4.77 o -5 6 -18 10.79 17.86 7.41 o -4 6 -18 92.83 100.29 11.23 o -3 6 -18 0.29 28.37 52.23 o -2 6 -18 48.41 49.07 12.34 o -1 6 -18 374.48 364.43 30.64 o 0 6 -18 101.30 88.79 6.82 o 1 6 -18 47.63 53.75 13.18 o 2 6 -18 53.63 63.26 12.49 o 3 6 -18 33.80 36.81 11.34 o 4 6 -18 80.67 85.28 22.57 o -10 7 -18 33.78 19.97 12.69 o -9 7 -18 4.13 22.56 66.93 o -8 7 -18 25.58 42.75 25.26 o -7 7 -18 165.76 175.47 14.92 o -6 7 -18 26.27 19.89 19.37 o -5 7 -18 120.56 145.51 60.01 o -4 7 -18 14.66 15.78 3.28 o -3 7 -18 169.76 277.26 65.90 o -2 7 -18 81.71 61.31 29.97 o -1 7 -18 111.62 101.89 6.84 o 0 7 -18 32.98 38.99 11.76 o 1 7 -18 115.84 120.84 50.15 o 2 7 -18 33.88 53.36 64.80 o 3 7 -18 82.11 94.30 38.21 o -10 8 -18 19.97 10.80 26.66 o -9 8 -18 58.05 96.35 65.07 o -8 8 -18 18.36 25.54 13.76 o -7 8 -18 5.08 28.96 67.16 o 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