#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181027 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210772.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_2210772_Fobs loop_ _publ_author_name 'Zhang, Xiao-Ru' 'Xu, Min-Hua' 'Bi, Sai' 'Zhang, Shu-Sheng' _publ_section_title ; 5-[(4-Phenyl-1H-1,2,3-triazol-1-yl)methyl]-1,3,4-oxadiazole-2-thione ; _journal_coeditor_code SG2056 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4368 _journal_page_last o4369 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.911 _cell_angle_beta 97.441 _cell_angle_gamma 93.643 _cell_length_a 8.3037 _cell_length_b 8.5820 _cell_length_c 8.7191 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8094 _cod_data_source_file sg2056Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q270m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.80 _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 0 545.11 568.31 7.09 o 2 0 0 737.50 764.02 5.18 o 3 0 0 568.92 569.23 4.06 o 4 0 0 9.04 10.18 0.31 o 5 0 0 285.62 285.48 1.93 o 6 0 0 2.18 2.59 0.24 o 7 0 0 2.53 2.55 0.27 o 8 0 0 1.97 1.85 0.28 o 9 0 0 1.80 0.93 0.26 o 10 0 0 18.87 19.87 1.12 o -10 1 0 0.08 0.09 0.27 o -9 1 0 0.01 0.26 0.21 o -8 1 0 61.46 63.72 1.20 o -7 1 0 84.32 77.41 1.24 o -6 1 0 17.47 16.97 0.57 o -5 1 0 4.16 3.57 0.25 o -4 1 0 239.46 228.94 2.03 o -3 1 0 363.97 371.73 3.23 o -2 1 0 9369.56 7028.19 67.12 o -1 1 0 33.83 32.99 0.55 o 0 1 0 44.75 34.61 0.38 o 1 1 0 681.40 718.91 4.08 o 2 1 0 2885.65 2925.15 45.69 o 3 1 0 653.08 659.38 4.15 o 4 1 0 378.91 391.50 2.44 o 5 1 0 25.99 21.52 0.46 o 6 1 0 66.29 68.05 1.04 o 7 1 0 20.72 20.15 0.60 o 8 1 0 53.03 53.75 1.06 o 9 1 0 13.50 12.93 0.86 o -10 2 0 26.56 33.36 1.46 o -9 2 0 0.42 0.25 0.20 o -8 2 0 0.15 -0.02 0.21 o -7 2 0 1.54 0.98 0.22 o -6 2 0 1.01 0.67 0.17 o -5 2 0 338.20 343.35 2.99 o -4 2 0 37.56 29.98 0.67 o -3 2 0 89.02 80.70 0.94 o -2 2 0 992.74 1018.99 6.89 o -1 2 0 19.81 16.45 0.29 o 0 2 0 1362.08 1311.86 14.39 o 1 2 0 2012.50 2034.88 12.35 o 2 2 0 16.61 11.01 0.19 o 3 2 0 0.03 0.11 0.05 o 4 2 0 187.26 181.18 2.10 o 5 2 0 3.06 3.53 0.18 o 6 2 0 49.74 43.06 0.80 o 7 2 0 46.92 40.78 1.30 o 8 2 0 0.66 0.67 0.31 o 9 2 0 2.19 2.10 0.47 o -9 3 0 6.51 5.07 0.44 o -8 3 0 0.07 0.12 0.18 o -7 3 0 55.96 53.31 1.07 o -6 3 0 6.11 4.48 0.32 o -5 3 0 1.07 1.38 0.30 o -4 3 0 236.76 275.03 2.44 o -3 3 0 23.89 18.43 0.43 o -2 3 0 238.15 210.98 1.82 o -1 3 0 929.27 955.19 6.49 o 0 3 0 535.51 541.88 5.50 o 1 3 0 168.10 178.67 1.23 o 2 3 0 207.26 211.71 1.43 o 3 3 0 125.97 139.03 1.25 o 4 3 0 189.35 191.48 1.42 o 5 3 0 4.90 3.31 0.26 o 6 3 0 3.12 2.05 0.36 o 7 3 0 24.40 25.08 1.08 o 8 3 0 17.13 16.13 0.93 o 9 3 0 42.65 47.12 1.69 o -9 4 0 17.41 19.85 0.78 o -8 4 0 4.29 3.92 0.39 o -7 4 0 0.21 -0.10 0.16 o -6 4 0 2.10 2.43 0.29 o -5 4 0 97.54 96.87 1.51 o -4 4 0 90.50 94.12 1.23 o -3 4 0 331.48 348.29 2.90 o -2 4 0 67.87 61.04 0.83 o -1 4 0 15.24 19.05 0.64 o 0 4 0 124.45 165.02 2.29 o 1 4 0 685.38 718.55 6.28 o 2 4 0 36.89 28.33 0.59 o 3 4 0 28.76 21.23 0.53 o 4 4 0 0.17 0.31 0.12 o 5 4 0 32.95 31.36 0.70 o 6 4 0 22.81 19.70 0.93 o 7 4 0 4.91 3.49 0.52 o 8 4 0 2.80 2.40 0.52 o -9 5 0 5.65 6.12 0.91 o -8 5 0 0.12 -0.13 0.31 o -7 5 0 2.96 3.39 0.51 o -6 5 0 19.96 19.78 0.68 o -5 5 0 10.46 9.98 0.44 o -4 5 0 8.04 9.77 0.41 o -3 5 0 15.21 13.23 0.82 o -2 5 0 4.71 7.53 0.48 o -1 5 0 651.09 667.22 7.06 o 0 5 0 29.73 32.41 0.96 o 1 5 0 240.49 235.95 3.23 o 2 5 0 103.30 113.21 2.02 o 3 5 0 148.77 142.92 2.43 o 4 5 0 0.03 0.09 0.18 o 5 5 0 2.24 2.65 0.41 o 6 5 0 1.10 1.05 0.34 o 7 5 0 50.97 49.83 1.65 o 8 5 0 6.86 7.05 0.74 o -8 6 0 19.34 21.22 0.80 o -7 6 0 7.35 6.34 0.57 o -6 6 0 1.16 0.82 0.23 o -5 6 0 17.68 17.01 0.66 o -4 6 0 133.72 125.79 1.62 o -3 6 0 27.90 27.12 0.99 o -2 6 0 3.61 2.73 0.39 o -1 6 0 219.48 224.84 3.25 o 0 6 0 24.61 17.51 0.78 o 1 6 0 97.36 88.08 1.86 o 2 6 0 42.12 38.86 1.19 o 3 6 0 6.14 5.43 0.51 o 4 6 0 44.89 43.39 1.37 o 5 6 0 0.21 0.18 0.26 o 6 6 0 51.13 46.13 1.57 o 7 6 0 11.38 12.07 0.88 o -8 7 0 0.38 0.00 0.35 o -7 7 0 0.28 -0.29 0.29 o -6 7 0 1.56 0.81 0.40 o -5 7 0 0.85 1.64 0.41 o -4 7 0 66.77 69.63 1.79 o -3 7 0 161.01 166.15 2.85 o -2 7 0 547.86 526.70 6.30 o -1 7 0 139.52 131.79 2.48 o 0 7 0 74.90 67.96 1.71 o 1 7 0 57.63 58.82 1.61 o 2 7 0 8.03 7.32 0.59 o 3 7 0 55.59 50.43 1.53 o 4 7 0 19.62 15.18 0.89 o 5 7 0 6.53 7.56 0.70 o 6 7 0 0.38 0.72 0.34 o -7 8 0 1.09 1.41 0.49 o -6 8 0 4.85 6.35 0.71 o -5 8 0 9.49 9.24 0.78 o -4 8 0 131.05 124.20 2.60 o -3 8 0 49.66 41.08 1.42 o -2 8 0 0.51 -0.05 0.27 o -1 8 0 9.66 9.09 0.70 o 0 8 0 27.46 24.62 1.08 o 1 8 0 113.51 108.16 2.42 o 2 8 0 5.14 4.54 0.57 o 3 8 0 24.28 27.16 1.21 o 4 8 0 2.18 3.10 0.54 o 5 8 0 3.97 4.66 0.63 o -5 9 0 7.15 6.07 0.72 o -4 9 0 7.94 7.59 0.75 o -3 9 0 0.01 -0.04 0.29 o -2 9 0 1.45 1.20 0.42 o -1 9 0 55.99 53.83 1.72 o 0 9 0 1.73 1.89 0.46 o 1 9 0 22.10 22.48 1.15 o 2 9 0 0.00 0.13 0.27 o 3 9 0 2.91 3.65 0.59 o -2 10 0 8.60 10.02 0.86 o -1 10 0 3.59 4.33 0.64 o 0 10 0 3.44 3.06 0.58 o -1 -10 1 29.34 32.51 1.41 o 0 -10 1 0.60 0.81 0.39 o 1 -10 1 32.94 37.67 1.50 o 2 -10 1 2.76 3.65 0.60 o 3 -10 1 0.00 -0.24 0.28 o -4 -9 1 7.77 7.06 0.72 o -3 -9 1 60.37 62.83 1.93 o -2 -9 1 9.95 9.40 0.76 o -1 -9 1 39.42 43.34 1.55 o 0 -9 1 13.23 11.94 0.84 o 1 -9 1 0.32 0.82 0.34 o 2 -9 1 0.02 0.34 0.31 o 3 -9 1 11.71 11.62 0.85 o 4 -9 1 9.41 8.47 0.77 o 5 -9 1 7.46 7.27 0.78 o -5 -8 1 43.81 46.72 1.67 o -4 -8 1 1.29 1.64 0.41 o -3 -8 1 11.49 12.52 0.81 o -2 -8 1 24.53 24.15 1.07 o -1 -8 1 3.74 3.38 0.48 o 0 -8 1 84.07 80.36 1.96 o 1 -8 1 26.78 28.49 1.13 o 2 -8 1 32.67 29.15 1.15 o 3 -8 1 17.91 19.24 0.98 o 4 -8 1 12.05 14.93 0.92 o 5 -8 1 3.46 3.25 0.37 o 6 -8 1 5.57 6.08 0.85 o 7 -8 1 0.13 0.41 0.27 o -6 -7 1 2.11 2.40 0.49 o -5 -7 1 26.19 27.34 1.19 o -4 -7 1 4.27 4.11 0.51 o -3 -7 1 3.76 4.48 0.51 o -2 -7 1 21.79 21.36 0.93 o -1 -7 1 0.96 0.95 0.30 o 0 -7 1 3.76 4.32 0.48 o 1 -7 1 41.82 40.57 1.27 o 2 -7 1 73.73 77.53 1.79 o 3 -7 1 6.91 5.69 0.36 o 4 -7 1 50.46 49.93 1.00 o 5 -7 1 18.70 20.81 0.70 o 6 -7 1 2.02 1.87 0.37 o 7 -7 1 0.80 1.48 0.31 o 8 -7 1 2.64 3.17 0.44 o -7 -6 1 21.84 23.00 1.15 o -6 -6 1 12.66 10.90 0.79 o -5 -6 1 30.96 27.06 0.87 o -4 -6 1 28.96 25.76 0.70 o -3 -6 1 43.87 39.74 1.37 o -2 -6 1 57.23 50.89 0.94 o -1 -6 1 204.37 213.02 2.77 o 0 -6 1 1.45 1.47 0.30 o 1 -6 1 102.35 108.47 1.98 o 2 -6 1 146.44 148.14 1.62 o 3 -6 1 329.80 314.38 2.85 o 4 -6 1 10.74 10.99 0.93 o 5 -6 1 13.69 12.97 0.52 o 6 -6 1 2.27 2.09 0.30 o 7 -6 1 3.02 2.22 0.45 o 8 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12.32 11.81 0.80 o 9 2 1 1.37 1.79 0.48 o -10 3 1 11.01 14.25 0.98 o -9 3 1 1.07 1.37 0.28 o -8 3 1 37.77 39.46 0.98 o -7 3 1 6.67 6.44 0.48 o -6 3 1 0.22 -0.08 0.12 o -5 3 1 144.34 150.22 1.71 o -4 3 1 236.58 224.17 2.12 o -3 3 1 409.43 408.81 4.52 o -2 3 1 33.70 45.97 0.98 o -1 3 1 163.33 167.82 2.16 o 0 3 1 25.00 35.64 0.67 o 1 3 1 157.74 191.64 1.64 o 2 3 1 71.82 62.02 0.75 o 3 3 1 500.21 545.42 4.04 o 4 3 1 349.31 346.95 2.86 o 5 3 1 0.32 0.06 0.20 o 6 3 1 50.52 48.33 1.42 o 7 3 1 0.09 0.11 0.24 o 8 3 1 17.76 17.44 1.00 o 9 3 1 13.30 15.58 1.03 o -9 4 1 0.04 0.32 0.22 o -8 4 1 0.08 0.21 0.20 o -7 4 1 2.31 2.08 0.44 o -6 4 1 32.01 33.39 1.18 o -5 4 1 27.04 27.74 0.69 o -4 4 1 74.68 63.02 1.41 o -3 4 1 9.15 7.58 0.46 o -2 4 1 112.16 114.85 1.85 o -1 4 1 59.13 79.05 1.46 o 0 4 1 289.49 309.61 2.68 o 1 4 1 716.10 795.28 9.05 o 2 4 1 189.98 195.51 3.30 o 3 4 1 95.89 99.37 1.88 o 4 4 1 49.54 47.38 1.31 o 5 4 1 121.63 121.28 2.36 o 6 4 1 77.82 80.33 1.97 o 7 4 1 31.11 31.67 1.30 o 8 4 1 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