#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210996.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_2210996_Fobs loop_ _publ_author_name 'Zhang, Xiao-Ru' 'Xu, Min-Hua' 'Bi, Sai' 'Yu, Yue-Qin' 'Zhang, Shu-Sheng' _publ_section_title ; 5-{4-(4-Methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-1,3,4-oxadiazole-2-thione ; _journal_coeditor_code FL2063 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4866 _journal_page_last o4867 _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 88.843 _cell_angle_beta 80.748 _cell_angle_gamma 78.300 _cell_length_a 7.2162 _cell_length_b 8.6037 _cell_length_c 11.1032 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8065 _[local]_cod_data_source_file fl2063Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q271m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.67 _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 8.59 3.42 0.20 o 2 0 0 3248.16 3235.36 32.30 o 3 0 0 495.57 515.08 5.17 o 4 0 0 1389.24 1540.91 12.23 o 5 0 0 85.90 86.35 1.23 o 6 0 0 14.52 13.85 0.97 o 7 0 0 57.57 52.13 1.32 o 8 0 0 0.42 2.08 0.38 o -8 1 0 32.28 29.06 1.16 o -7 1 0 0.05 -0.19 0.19 o -6 1 0 19.86 18.24 0.78 o -5 1 0 60.51 63.31 0.78 o -4 1 0 35.01 26.43 0.41 o -3 1 0 0.34 0.25 0.12 o -2 1 0 25.95 24.04 0.36 o -1 1 0 8734.82 8339.71 90.08 o 0 1 0 184.29 192.94 2.81 o 1 1 0 111.48 125.14 1.40 o 2 1 0 132.53 126.94 1.12 o 3 1 0 324.90 330.61 2.76 o 4 1 0 161.52 133.54 1.61 o 5 1 0 26.71 24.81 0.56 o 6 1 0 0.16 0.44 0.14 o 7 1 0 61.23 59.27 1.08 o 8 1 0 41.39 43.48 1.35 o -8 2 0 0.27 -0.16 0.21 o -7 2 0 26.17 25.18 1.03 o -6 2 0 9.26 7.48 0.53 o -5 2 0 54.77 58.39 0.95 o -4 2 0 55.35 48.65 0.82 o -3 2 0 150.22 164.59 1.91 o -2 2 0 967.46 936.92 9.16 o -1 2 0 4.62 3.73 0.22 o 0 2 0 2134.98 2192.62 22.13 o 1 2 0 352.82 337.76 3.38 o 2 2 0 1181.10 1232.61 16.05 o 3 2 0 13.69 12.18 0.38 o 4 2 0 321.98 304.68 2.61 o 5 2 0 9.57 9.94 0.34 o 6 2 0 203.57 201.30 2.45 o 7 2 0 0.04 0.11 0.13 o 8 2 0 2.29 2.86 0.43 o -7 3 0 24.46 21.95 1.02 o -6 3 0 77.06 70.86 1.83 o -5 3 0 79.85 77.81 1.62 o -4 3 0 72.62 63.43 1.36 o -3 3 0 20.10 22.07 0.67 o -2 3 0 810.91 855.57 12.04 o -1 3 0 930.75 946.87 13.21 o 0 3 0 464.89 475.85 4.75 o 1 3 0 4.60 4.76 0.17 o 2 3 0 65.01 70.42 0.89 o 3 3 0 9.80 11.09 0.28 o 4 3 0 181.04 191.57 2.48 o 5 3 0 37.97 36.22 0.90 o 6 3 0 168.45 161.72 2.07 o 7 3 0 27.22 23.94 0.98 o 8 3 0 19.06 20.53 0.98 o -7 4 0 14.75 14.46 0.87 o -6 4 0 30.81 28.30 1.11 o -5 4 0 12.68 9.68 0.53 o -4 4 0 86.22 80.67 1.70 o -3 4 0 131.79 139.32 2.48 o -2 4 0 241.26 225.77 3.61 o -1 4 0 0.01 0.17 0.15 o 0 4 0 451.80 460.61 4.64 o 1 4 0 2.14 1.63 0.13 o 2 4 0 170.68 154.75 1.77 o 3 4 0 4.25 4.70 0.21 o 4 4 0 77.89 72.81 1.03 o 5 4 0 11.41 13.02 0.65 o 6 4 0 38.80 34.22 1.15 o 7 4 0 1.42 1.70 0.37 o 8 4 0 8.05 8.73 0.67 o -6 5 0 16.96 18.86 0.93 o -5 5 0 0.97 1.86 0.31 o -4 5 0 179.76 167.63 3.04 o -3 5 0 233.24 215.11 3.64 o -2 5 0 161.86 161.59 2.85 o -1 5 0 115.30 116.85 2.17 o 0 5 0 21.10 17.63 0.36 o 1 5 0 360.14 380.62 3.96 o 2 5 0 41.91 32.95 0.59 o 3 5 0 69.54 77.90 1.33 o 4 5 0 528.44 552.05 5.72 o 5 5 0 0.01 -0.12 0.16 o 6 5 0 19.17 15.43 0.78 o 7 5 0 3.81 4.26 0.51 o 8 5 0 33.31 34.23 1.34 o -6 6 0 21.06 22.96 1.06 o -5 6 0 46.89 43.61 1.33 o -4 6 0 132.50 126.07 2.57 o -3 6 0 46.53 45.71 1.29 o -2 6 0 182.17 185.05 3.29 o -1 6 0 20.72 16.34 0.69 o 0 6 0 657.75 661.43 9.66 o 1 6 0 114.38 114.01 1.45 o 2 6 0 16.18 18.82 0.46 o 3 6 0 13.30 12.41 0.39 o 4 6 0 40.84 40.06 0.76 o 5 6 0 173.63 181.36 3.37 o 6 6 0 2.94 3.42 0.44 o 7 6 0 3.10 2.97 0.47 o 8 6 0 1.96 1.80 0.45 o -5 7 0 0.34 0.09 0.25 o -4 7 0 102.73 107.68 2.42 o -3 7 0 5.82 6.57 0.55 o -2 7 0 3.89 2.99 0.39 o -1 7 0 1.32 1.34 0.31 o 0 7 0 83.62 81.10 1.81 o 1 7 0 131.55 138.27 2.61 o 2 7 0 77.56 74.44 1.13 o 3 7 0 15.39 15.61 0.47 o 4 7 0 215.16 220.08 2.65 o 5 7 0 38.45 34.74 1.18 o 6 7 0 0.15 0.28 0.26 o 7 7 0 14.09 12.25 0.81 o -4 8 0 4.07 4.23 0.50 o -3 8 0 37.26 36.83 1.28 o -2 8 0 93.31 91.59 2.16 o -1 8 0 13.91 13.35 0.71 o 0 8 0 193.70 182.63 3.38 o 1 8 0 3.24 2.83 0.37 o 2 8 0 305.24 303.39 4.99 o 3 8 0 1.94 1.71 0.33 o 4 8 0 141.15 146.85 1.99 o 5 8 0 49.94 50.31 1.50 o 6 8 0 31.08 30.16 1.18 o 7 8 0 0.11 0.37 0.31 o -3 9 0 17.50 16.26 0.91 o -2 9 0 14.39 14.25 0.81 o -1 9 0 2.56 2.22 0.41 o 0 9 0 1.00 0.76 0.30 o 1 9 0 30.76 29.70 1.10 o 2 9 0 8.13 8.62 0.59 o 3 9 0 17.16 18.59 0.84 o 5 9 0 0.19 0.23 0.28 o 6 9 0 2.91 3.79 0.54 o -1 10 0 0.59 0.52 0.32 o 0 10 0 7.76 6.51 0.60 o 1 10 0 1.48 1.94 0.38 o 2 10 0 136.02 140.18 2.96 o 3 10 0 0.33 0.69 0.31 o -3 -10 1 6.42 6.32 0.56 o -2 -10 1 64.05 65.85 1.80 o -1 -10 1 3.00 2.69 0.44 o 0 -10 1 1.38 1.08 0.35 o 1 -10 1 9.30 8.59 0.66 o -5 -9 1 15.57 16.53 0.88 o -4 -9 1 17.26 19.32 0.89 o -3 -9 1 1.17 1.23 0.30 o -2 -9 1 0.01 0.48 0.25 o -1 -9 1 93.30 95.78 2.19 o 0 -9 1 1.81 1.66 0.35 o 1 -9 1 87.65 87.67 2.15 o 2 -9 1 4.23 3.55 0.48 o 3 -9 1 12.95 13.34 0.81 o -6 -8 1 1.24 0.92 0.35 o -5 -8 1 22.97 19.75 0.92 o -4 -8 1 3.76 3.39 0.42 o -3 -8 1 44.87 46.67 0.90 o -2 -8 1 126.68 127.79 2.52 o -1 -8 1 3.97 3.83 0.41 o 0 -8 1 317.18 308.83 5.13 o 1 -8 1 31.92 32.57 1.13 o 2 -8 1 14.74 15.40 0.82 o 3 -8 1 58.27 59.49 1.71 o 4 -8 1 14.68 11.67 0.76 o -7 -7 1 7.57 8.17 0.70 o -6 -7 1 15.92 16.12 0.84 o -5 -7 1 2.64 2.22 0.39 o -4 -7 1 343.27 364.27 5.85 o -3 -7 1 10.71 11.16 0.39 o -2 -7 1 0.87 1.09 0.17 o -1 -7 1 134.59 141.68 2.64 o 0 -7 1 6.51 6.59 0.46 o 1 -7 1 86.00 79.70 1.82 o 2 -7 1 4.36 5.59 0.47 o 3 -7 1 342.18 337.55 5.60 o 4 -7 1 0.33 0.04 0.22 o 5 -7 1 17.71 16.76 0.86 o -7 -6 1 0.13 0.03 0.27 o -6 -6 1 37.84 38.70 1.30 o -5 -6 1 6.72 7.65 0.57 o -4 -6 1 5.62 6.06 0.46 o -3 -6 1 96.81 96.03 1.32 o -2 -6 1 67.18 67.40 1.65 o -1 -6 1 249.26 250.22 2.78 o 0 -6 1 87.07 92.72 1.87 o 1 -6 1 179.46 169.16 3.01 o 2 -6 1 323.83 303.48 4.92 o 3 -6 1 99.62 98.05 2.10 o 4 -6 1 25.46 21.22 0.88 o 5 -6 1 30.75 26.50 1.02 o -8 -5 1 6.92 9.53 0.75 o -7 -5 1 78.54 83.83 2.13 o -6 -5 1 164.57 175.33 3.38 o -5 -5 1 76.91 75.07 1.79 o -4 -5 1 84.90 86.10 1.85 o -3 -5 1 430.78 433.01 4.53 o -2 -5 1 59.07 58.50 0.87 o -1 -5 1 14.61 11.32 0.32 o 0 -5 1 5.86 5.92 0.36 o 1 -5 1 5.03 11.12 0.51 o 2 -5 1 5.14 4.86 0.39 o 3 -5 1 80.60 76.93 1.70 o 4 -5 1 1.51 1.39 0.29 o 5 -5 1 6.31 4.52 0.44 o -8 -4 1 17.36 19.19 0.96 o -7 -4 1 7.96 7.97 0.61 o -6 -4 1 68.76 66.24 1.64 o -5 -4 1 158.25 163.60 3.03 o -4 -4 1 170.80 183.39 3.17 o -3 -4 1 192.19 196.06 2.19 o -2 -4 1 118.89 125.16 1.56 o -1 -4 1 1133.13 1161.08 11.35 o 0 -4 1 8.88 9.28 0.38 o 1 -4 1 324.61 312.81 3.23 o 2 -4 1 99.23 90.18 1.07 o 3 -4 1 259.98 260.72 4.18 o 4 -4 1 0.07 0.27 0.18 o 5 -4 1 130.49 128.22 2.48 o 7 -4 1 9.62 12.23 0.77 o -8 -3 1 2.48 3.21 0.48 o -7 -3 1 0.39 0.70 0.28 o -6 -3 1 217.33 213.74 2.60 o -5 -3 1 109.86 103.35 1.44 o -4 -3 1 166.29 170.36 2.02 o -3 -3 1 419.69 439.62 4.47 o -2 -3 1 148.66 170.68 2.20 o -1 -3 1 164.12 145.60 1.60 o 0 -3 1 507.50 546.06 5.41 o 1 -3 1 29.37 39.90 0.53 o 2 -3 1 13.42 12.35 0.31 o 3 -3 1 267.77 327.61 7.86 o 4 -3 1 24.35 26.58 0.82 o 5 -3 1 23.94 21.15 0.75 o 7 -3 1 0.26 0.07 0.23 o -8 -2 1 16.46 18.41 0.90 o -7 -2 1 0.03 -0.08 0.14 o -6 -2 1 86.25 92.50 1.41 o -5 -2 1 15.87 13.32 0.41 o -4 -2 1 310.77 350.09 3.72 o -3 -2 1 200.64 223.72 1.94 o -2 -2 1 677.14 708.35 7.39 o -1 -2 1 549.05 595.48 7.90 o 0 -2 1 3840.72 4026.40 120.61 o 1 -2 1 609.16 637.43 7.36 o 2 -2 1 171.26 197.96 2.08 o 3 -2 1 938.77 1051.82 10.28 o 4 -2 1 23.40 27.33 0.49 o 5 -2 1 189.81 186.33 3.10 o 6 -2 1 74.97 74.69 1.80 o 7 -2 1 1.15 0.29 0.24 o 8 -2 1 5.73 3.96 0.51 o -8 -1 1 3.65 5.52 0.55 o -7 -1 1 40.00 38.58 0.85 o -6 -1 1 12.09 11.25 0.41 o -5 -1 1 160.25 154.49 1.93 o -4 -1 1 92.83 113.79 1.10 o -3 -1 1 224.71 221.83 3.38 o -2 -1 1 1897.40 1801.92 38.25 o -1 -1 1 484.78 451.68 7.89 o 0 -1 1 316.28 317.76 3.26 o 1 -1 1 1221.06 1238.32 17.62 o 2 -1 1 233.92 238.57 3.41 o 3 -1 1 22.06 31.18 0.68 o 4 -1 1 1.76 1.22 0.12 o 5 -1 1 367.51 371.81 3.23 o 6 -1 1 186.43 182.03 3.51 o 7 -1 1 0.56 0.43 0.25 o 8 -1 1 0.02 0.30 0.23 o -8 0 1 16.21 15.46 0.86 o -7 0 1 20.73 20.02 0.88 o -6 0 1 26.66 28.22 0.66 o -5 0 1 29.15 20.65 0.51 o -4 0 1 13.33 11.91 0.26 o -3 0 1 1306.30 1362.62 10.81 o -2 0 1 470.19 533.50 4.31 o -1 0 1 522.75 527.22 12.33 o 0 0 1 981.16 914.06 11.37 o 1 0 1 281.37 275.36 2.75 o 2 0 1 20.51 21.24 0.49 o 3 0 1 2.38 2.28 0.21 o 4 0 1 206.03 208.46 2.32 o 5 0 1 122.36 117.61 1.52 o 6 0 1 58.25 58.88 0.99 o 7 0 1 18.15 17.89 0.55 o 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5 5 1 25.18 25.22 0.91 o 6 5 1 93.05 88.47 2.05 o 7 5 1 65.39 66.95 1.84 o 8 5 1 0.90 0.79 0.37 o -5 6 1 0.01 0.53 0.25 o -4 6 1 48.06 47.99 1.37 o -3 6 1 291.34 287.22 4.76 o -2 6 1 25.23 23.73 0.85 o -1 6 1 0.65 0.17 0.19 o 0 6 1 59.26 62.73 1.44 o 1 6 1 172.59 179.17 2.07 o 2 6 1 179.96 184.86 2.17 o 3 6 1 192.53 195.14 2.31 o 4 6 1 44.60 43.28 0.81 o 5 6 1 74.97 74.22 1.79 o 6 6 1 42.52 41.94 1.34 o 7 6 1 38.19 41.83 1.43 o 8 6 1 0.04 0.25 0.31 o -5 7 1 6.75 6.77 0.57 o -4 7 1 47.29 44.48 1.38 o -3 7 1 9.36 7.75 0.55 o -2 7 1 27.42 24.11 0.94 o -1 7 1 380.53 372.18 5.94 o 0 7 1 21.50 14.40 0.69 o 1 7 1 223.07 226.97 3.85 o 2 7 1 0.03 0.22 0.20 o 3 7 1 1.92 1.58 0.24 o 4 7 1 40.12 41.07 0.82 o 5 7 1 12.06 11.37 0.67 o 6 7 1 0.39 0.37 0.27 o 7 7 1 1.98 1.80 0.41 o -4 8 1 0.04 0.16 0.25 o -3 8 1 3.61 5.73 0.55 o -2 8 1 71.25 66.01 1.75 o -1 8 1 114.24 112.53 2.43 o 0 8 1 21.26 18.77 0.83 o 1 8 1 31.90 28.94 1.02 o 2 8 1 75.55 73.96 1.78 o 3 8 1 16.57 17.35 0.77 o 4 8 1 18.68 17.73 0.56 o 5 8 1 0.76 0.84 0.33 o 6 8 1 7.05 6.92 0.62 o 7 8 1 3.87 4.49 0.57 o -2 9 1 4.32 3.87 0.50 o -1 9 1 24.88 23.93 1.02 o 0 9 1 119.91 122.55 2.66 o 1 9 1 2.24 2.16 0.39 o 2 9 1 1.40 1.26 0.31 o 3 9 1 25.25 26.45 1.03 o 4 9 1 37.75 38.28 1.24 o 5 9 1 4.25 6.39 0.57 o 6 9 1 16.47 19.68 1.00 o -1 10 1 22.93 23.94 1.10 o 0 10 1 0.01 0.23 0.26 o 1 10 1 11.21 8.63 0.64 o 2 10 1 17.61 20.14 0.96 o 3 10 1 7.79 7.57 0.64 o -2 -10 2 5.88 5.38 0.54 o -1 -10 2 18.49 17.27 0.89 o 0 -10 2 12.99 14.18 0.83 o 1 -10 2 0.74 0.00 0.25 o -5 -9 2 6.46 6.89 0.63 o -4 -9 2 27.70 30.80 1.15 o -2 -9 2 31.95 34.77 1.16 o -1 -9 2 2.49 2.42 0.38 o 0 -9 2 2.20 2.13 0.37 o 1 -9 2 19.58 20.73 0.97 o 2 -9 2 1.27 1.36 0.38 o 3 -9 2 14.94 13.58 0.84 o -6 -8 2 46.35 51.69 1.66 o -5 -8 2 1.24 1.51 0.35 o -4 -8 2 2.24 4.64 0.47 o -3 -8 2 0.04 0.14 0.14 o -2 -8 2 3.60 4.20 0.41 o -1 -8 2 75.99 73.02 1.74 o 0 -8 2 1.15 1.71 0.32 o 1 -8 2 14.00 11.49 0.66 o 2 -8 2 191.62 200.93 3.78 o 3 -8 2 1.47 1.06 0.33 o 4 -8 2 4.84 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