#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211634.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_2211634_Fobs loop_ _publ_author_name 'Wei, Tai-Bao' 'Luo, Rong' 'Liu, Hong' 'Zhang, You-Ming' 'Lu, Tong-Bu' _publ_section_title ; 5-(3-Methylphenoxymethyl)-4-phenyl-1,2,4-triazole-3-thione ; _journal_coeditor_code SJ2172 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5883 _journal_page_last o5884 _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 74.127 _cell_angle_beta 78.039 _cell_angle_gamma 82.196 _cell_length_a 6.9579 _cell_length_b 9.8402 _cell_length_c 11.6856 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sj2172Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0507243m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.97 _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 0 213.99 215.20 2.58 o 2 0 0 2190.03 2100.64 19.20 o 3 0 0 112.91 124.96 1.42 o 4 0 0 9.37 14.59 0.76 o 5 0 0 33.15 30.31 0.97 o 6 0 0 3.66 3.08 0.65 o 7 0 0 31.04 29.97 1.44 o 8 0 0 31.33 33.10 1.40 o -8 1 0 10.62 7.15 0.99 o -7 1 0 36.68 40.83 2.46 o -6 1 0 17.08 13.63 0.82 o -5 1 0 211.40 201.35 3.64 o -4 1 0 246.52 231.75 2.97 o -3 1 0 183.79 206.16 2.20 o -2 1 0 91.88 93.43 1.09 o -1 1 0 1063.22 1065.15 10.69 o 0 1 0 1943.17 1761.39 21.12 o 1 1 0 2515.98 2367.62 21.71 o 2 1 0 913.41 929.89 8.58 o 3 1 0 162.21 141.71 2.06 o 4 1 0 3.19 5.97 0.47 o 5 1 0 92.47 93.23 1.81 o 6 1 0 137.32 131.71 2.44 o 7 1 0 41.52 42.17 1.41 o 8 1 0 27.11 27.07 1.28 o -8 2 0 32.15 36.78 2.35 o -7 2 0 1.37 1.24 0.69 o -6 2 0 4.24 3.86 0.65 o -5 2 0 483.17 469.50 13.63 o -4 2 0 15.09 13.93 0.51 o -3 2 0 1125.56 1238.36 11.41 o -2 2 0 41.38 48.88 0.73 o -1 2 0 109.30 101.34 1.13 o 0 2 0 3868.77 3716.25 111.48 o 1 2 0 485.71 493.89 4.61 o 2 2 0 297.57 287.05 2.84 o 3 2 0 392.58 399.55 5.87 o 4 2 0 57.96 56.45 0.66 o 5 2 0 101.73 102.80 1.90 o 6 2 0 225.75 223.72 5.00 o 7 2 0 12.41 11.78 0.99 o 8 2 0 0.92 0.15 0.90 o -7 3 0 1.17 0.03 0.72 o -6 3 0 6.88 8.47 1.23 o -5 3 0 90.55 81.19 1.72 o -4 3 0 27.30 25.42 1.05 o -3 3 0 32.71 39.86 0.76 o -2 3 0 146.85 125.60 1.49 o -1 3 0 431.43 448.63 4.30 o 0 3 0 493.07 526.10 15.51 o 1 3 0 742.47 721.25 6.68 o 2 3 0 317.93 313.76 3.37 o 3 3 0 751.26 755.78 7.12 o 4 3 0 22.51 24.92 0.79 o 5 3 0 23.71 22.35 0.96 o 6 3 0 19.18 18.73 0.91 o 7 3 0 16.71 17.47 0.97 o 8 3 0 7.40 7.38 0.98 o -7 4 0 11.57 13.33 1.37 o -6 4 0 46.25 45.98 1.42 o -5 4 0 51.75 46.26 1.29 o -4 4 0 0.02 -0.07 0.32 o -3 4 0 221.92 210.71 2.43 o -2 4 0 57.65 49.21 0.82 o -1 4 0 63.99 61.47 0.84 o 0 4 0 554.44 541.96 6.42 o 1 4 0 499.17 497.05 4.78 o 2 4 0 15.27 13.00 0.41 o 3 4 0 26.06 27.70 0.63 o 4 4 0 2.41 1.75 0.44 o 5 4 0 84.54 84.02 2.49 o 6 4 0 0.27 -0.09 0.79 o 7 4 0 0.44 0.57 0.68 o 8 4 0 27.47 27.84 1.29 o -7 5 0 2.55 1.38 1.25 o -6 5 0 78.80 79.13 2.93 o -5 5 0 0.01 -0.64 0.52 o -4 5 0 5.37 5.76 1.21 o -3 5 0 63.32 63.28 1.09 o -2 5 0 504.90 542.46 5.36 o -1 5 0 63.89 66.52 1.36 o 0 5 0 167.51 161.36 2.41 o 1 5 0 156.76 169.50 1.91 o 2 5 0 4.52 7.67 0.37 o 3 5 0 17.62 16.56 0.54 o 4 5 0 40.89 41.74 0.88 o 5 5 0 36.54 35.70 1.48 o 6 5 0 2.13 1.89 0.60 o 7 5 0 118.29 120.42 3.57 o -6 6 0 6.08 3.95 1.32 o -5 6 0 71.51 66.91 2.57 o -4 6 0 6.41 5.80 0.73 o -3 6 0 8.87 8.54 0.71 o -2 6 0 4.57 2.73 0.48 o -1 6 0 12.56 13.25 0.70 o 0 6 0 84.83 83.03 1.62 o 1 6 0 186.55 181.21 2.77 o 2 6 0 2.63 4.10 0.84 o 3 6 0 19.32 15.02 0.55 o 4 6 0 11.62 12.25 0.58 o 5 6 0 17.79 19.52 0.89 o 6 6 0 28.67 28.73 1.15 o 7 6 0 3.79 3.05 2.26 o -6 7 0 6.17 5.63 1.51 o -5 7 0 1.45 1.29 1.13 o -4 7 0 4.66 5.08 0.79 o -3 7 0 127.83 127.08 2.46 o -2 7 0 17.59 17.31 1.10 o -1 7 0 1.40 0.54 0.46 o 0 7 0 230.52 223.52 3.41 o 1 7 0 52.16 52.71 1.33 o 2 7 0 0.02 -0.10 0.70 o 3 7 0 94.71 99.99 2.83 o 4 7 0 47.04 47.76 1.84 o 5 7 0 3.60 3.22 0.96 o 6 7 0 4.43 3.17 1.14 o 7 7 0 1.58 0.31 1.17 o -5 8 0 61.33 70.99 2.96 o -4 8 0 0.84 1.48 0.77 o -3 8 0 70.16 67.13 1.80 o -2 8 0 58.53 58.37 1.61 o -1 8 0 7.16 6.56 1.17 o 0 8 0 18.91 20.14 0.95 o 1 8 0 33.48 34.12 1.16 o 2 8 0 3.16 2.33 0.59 o 3 8 0 0.65 0.35 0.54 o 4 8 0 0.04 -0.90 0.60 o 5 8 0 0.18 -0.13 0.91 o 6 8 0 0.02 -0.98 1.03 o -4 9 0 0.90 1.46 0.85 o -3 9 0 10.26 9.54 1.02 o -2 9 0 58.11 61.07 2.37 o -1 9 0 5.65 4.79 0.76 o 0 9 0 9.17 9.54 0.88 o 1 9 0 0.55 0.70 0.61 o 2 9 0 3.21 1.97 0.66 o 3 9 0 10.53 11.13 0.95 o 4 9 0 6.42 9.18 1.29 o -3 10 0 1.75 3.27 0.95 o -2 10 0 0.22 -0.92 0.90 o -1 10 0 6.05 7.28 1.03 o 0 10 0 3.12 1.80 0.77 o 1 10 0 0.98 0.10 0.70 o 2 10 0 1.21 1.06 0.73 o 3 10 0 2.03 2.23 0.78 o 4 10 0 0.31 0.18 1.01 o -2 11 0 2.40 2.61 0.97 o -1 11 0 7.84 10.16 1.18 o 0 11 0 1.00 1.02 0.86 o 1 11 0 3.86 6.06 0.99 o 2 11 0 27.67 26.81 1.38 o 3 11 0 0.68 1.49 1.76 o -2 -11 1 0.57 0.43 0.88 o -1 -11 1 25.09 25.53 1.34 o 0 -11 1 4.61 4.20 0.94 o 1 -11 1 4.65 3.54 0.98 o -4 -10 1 2.98 -0.24 1.00 o -3 -10 1 0.29 -0.33 0.75 o -2 -10 1 26.47 20.87 1.17 o -1 -10 1 4.11 2.09 0.79 o 0 -10 1 5.85 5.57 0.90 o 1 -10 1 0.00 -0.53 0.72 o 2 -10 1 0.06 -0.62 0.81 o 3 -10 1 6.41 5.74 1.24 o -5 -9 1 17.01 16.68 1.54 o -4 -9 1 0.22 0.26 0.93 o -3 -9 1 0.13 -0.06 0.87 o -2 -9 1 15.30 12.64 0.96 o -1 -9 1 102.15 99.13 2.22 o 0 -9 1 16.30 17.81 1.57 o 1 -9 1 4.16 2.50 0.72 o 2 -9 1 100.66 99.24 2.31 o 3 -9 1 1.28 3.32 0.83 o 4 -9 1 3.71 2.11 1.40 o -6 -8 1 1.02 2.08 1.25 o -5 -8 1 7.28 10.33 1.37 o -4 -8 1 3.83 3.49 0.95 o -3 -8 1 4.21 2.29 0.65 o -2 -8 1 2.49 2.62 1.46 o -1 -8 1 92.88 95.51 2.05 o 0 -8 1 0.06 0.32 0.50 o 1 -8 1 0.23 -0.12 0.55 o 2 -8 1 61.65 61.49 1.68 o 3 -8 1 0.92 0.19 0.65 o 4 -8 1 3.14 2.69 0.94 o 5 -8 1 2.81 3.52 1.40 o -6 -7 1 6.26 6.70 1.32 o -5 -7 1 9.71 10.56 1.33 o -4 -7 1 4.57 4.38 0.94 o -3 -7 1 139.74 143.80 2.88 o -2 -7 1 0.01 -0.04 0.42 o -1 -7 1 4.23 2.59 0.60 o 0 -7 1 11.43 11.68 0.72 o 1 -7 1 68.45 70.43 1.64 o 2 -7 1 25.73 23.13 0.99 o 3 -7 1 1.84 1.55 0.65 o 4 -7 1 2.74 3.42 0.73 o 5 -7 1 29.87 35.67 2.04 o 6 -7 1 2.31 0.16 1.33 o -7 -6 1 0.23 0.04 0.80 o -6 -6 1 69.39 75.86 1.90 o -5 -6 1 30.21 29.57 1.53 o -4 -6 1 23.81 24.81 1.33 o -3 -6 1 42.02 42.27 0.91 o -2 -6 1 22.61 19.42 0.59 o -1 -6 1 0.06 -0.07 0.37 o 0 -6 1 17.27 24.46 0.87 o 1 -6 1 222.77 218.60 3.27 o 2 -6 1 46.98 42.09 1.20 o 3 -6 1 53.78 52.65 2.24 o 4 -6 1 64.73 61.71 1.60 o 5 -6 1 54.00 49.86 2.21 o 6 -6 1 17.25 18.94 1.61 o -7 -5 1 0.01 -0.93 0.75 o -6 -5 1 13.88 14.27 0.98 o -5 -5 1 57.00 60.12 1.51 o -4 -5 1 2.33 2.21 0.51 o -3 -5 1 345.66 358.76 3.79 o -2 -5 1 22.68 18.13 0.53 o -1 -5 1 42.46 38.31 1.32 o 0 -5 1 35.41 43.34 1.30 o 1 -5 1 781.14 829.10 7.86 o 2 -5 1 156.13 169.59 2.34 o 3 -5 1 194.81 200.48 2.40 o 4 -5 1 55.92 51.66 1.05 o 5 -5 1 0.58 0.25 0.82 o 6 -5 1 3.78 3.95 1.17 o 7 -5 1 9.07 9.70 1.60 o -7 -4 1 101.34 104.53 2.34 o -6 -4 1 152.05 165.71 3.16 o -5 -4 1 83.85 88.25 3.07 o -4 -4 1 163.98 167.81 2.63 o -3 -4 1 0.91 0.96 0.36 o -2 -4 1 74.32 78.60 1.10 o -1 -4 1 1277.87 1346.56 24.45 o 0 -4 1 91.30 75.18 1.48 o 1 -4 1 217.01 229.58 3.47 o 2 -4 1 161.59 173.14 2.57 o 3 -4 1 24.47 22.49 0.60 o 4 -4 1 67.32 64.93 1.15 o 5 -4 1 2.91 1.49 0.69 o 6 -4 1 11.14 8.59 0.86 o 7 -4 1 30.63 35.21 2.21 o -8 -3 1 0.03 -0.70 0.80 o -7 -3 1 5.68 5.92 0.88 o -6 -3 1 140.44 142.32 2.62 o -5 -3 1 32.72 33.51 1.06 o -4 -3 1 179.39 172.78 2.63 o -3 -3 1 8.49 7.56 0.56 o -2 -3 1 20.77 22.65 0.50 o -1 -3 1 1018.71 1077.95 18.85 o 0 -3 1 196.69 218.45 2.23 o 1 -3 1 598.02 614.37 9.07 o 2 -3 1 120.35 133.23 1.58 o 3 -3 1 1162.01 1180.69 10.97 o 4 -3 1 164.29 154.14 1.96 o 5 -3 1 12.06 11.01 0.75 o 6 -3 1 1.17 -0.11 0.55 o 7 -3 1 27.71 23.92 1.18 o -8 -2 1 1.72 0.91 0.79 o -7 -2 1 20.03 17.77 1.04 o -6 -2 1 22.19 20.38 0.94 o -5 -2 1 4.89 4.91 0.61 o -4 -2 1 89.80 98.38 1.76 o -3 -2 1 47.69 43.64 0.70 o -2 -2 1 169.59 177.83 1.89 o -1 -2 1 6164.86 5785.54 52.27 o 0 -2 1 3151.73 3146.23 32.14 o 1 -2 1 277.15 288.44 2.82 o 2 -2 1 1284.00 1299.63 15.23 o 3 -2 1 86.56 82.90 1.14 o 4 -2 1 0.26 -0.10 0.31 o 5 -2 1 474.80 487.66 6.27 o 6 -2 1 18.49 20.13 1.12 o 7 -2 1 2.32 2.44 0.69 o 8 -2 1 16.15 17.32 1.11 o -8 -1 1 0.53 0.68 0.80 o -7 -1 1 2.96 2.52 0.68 o -6 -1 1 61.50 62.20 1.60 o -5 -1 1 5.21 3.15 0.51 o -4 -1 1 261.47 254.88 6.95 o -3 -1 1 10.35 11.93 0.50 o -2 -1 1 1539.27 1515.96 29.21 o -1 -1 1 98.32 92.43 1.06 o 0 -1 1 692.85 677.20 12.40 o 1 -1 1 447.37 427.64 5.35 o 2 -1 1 4398.64 4506.11 40.34 o 3 -1 1 432.36 470.07 4.57 o 4 -1 1 21.87 18.77 0.53 o 5 -1 1 1.09 -0.06 0.41 o 6 -1 1 26.38 21.23 0.93 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119.01 2.37 o -5 2 1 90.98 83.72 1.76 o -4 2 1 272.94 260.57 2.84 o -3 2 1 197.40 262.42 2.77 o -2 2 1 68.41 66.79 0.90 o -1 2 1 37.70 47.97 0.65 o 0 2 1 103.57 114.78 1.21 o 1 2 1 6233.34 5931.97 105.06 o 2 2 1 9.82 14.58 0.42 o 3 2 1 5.53 4.52 0.28 o 4 2 1 147.12 117.98 1.30 o 5 2 1 55.41 51.44 1.25 o 6 2 1 82.33 83.27 1.82 o 7 2 1 97.83 93.59 2.08 o 8 2 1 7.01 9.38 1.01 o -7 3 1 4.00 3.19 0.81 o -6 3 1 113.44 109.44 2.26 o -5 3 1 36.93 34.43 1.12 o -4 3 1 472.42 500.12 5.06 o -3 3 1 44.04 46.35 0.83 o -2 3 1 493.19 537.93 5.18 o -1 3 1 92.01 99.44 1.18 o 0 3 1 7.70 7.13 0.34 o 1 3 1 3229.71 3137.21 79.93 o 2 3 1 1597.61 1647.22 14.91 o 3 3 1 833.30 839.64 10.21 o 4 3 1 11.80 11.48 0.43 o 5 3 1 0.96 0.30 0.37 o 6 3 1 47.81 46.77 1.33 o 7 3 1 8.57 6.57 0.89 o 8 3 1 13.99 15.49 1.13 o -7 4 1 0.00 -0.29 0.79 o -6 4 1 0.29 -0.19 0.70 o -5 4 1 37.25 32.90 1.12 o -4 4 1 588.99 604.62 6.06 o -3 4 1 221.56 257.63 3.96 o -2 4 1 483.70 476.70 7.19 o -1 4 1 86.22 80.54 1.44 o 0 4 1 4.78 8.19 0.43 o 1 4 1 556.64 572.47 8.23 o 2 4 1 476.40 490.09 4.74 o 3 4 1 1.98 3.19 0.54 o 4 4 1 3.76 6.18 0.45 o 5 4 1 3.30 3.18 0.57 o 6 4 1 16.43 16.74 0.86 o 7 4 1 10.60 11.53 0.99 o 8 4 1 3.64 3.09 0.80 o -7 5 1 0.83 0.54 1.20 o -6 5 1 1.38 0.54 1.04 o -5 5 1 2.25 0.90 1.19 o -4 5 1 281.81 287.34 3.30 o -3 5 1 0.20 -0.07 0.30 o -2 5 1 184.96 186.26 2.16 o -1 5 1 48.27 41.07 0.66 o 0 5 1 55.10 57.81 1.21 o 1 5 1 98.22 115.18 2.26 o 2 5 1 173.52 187.98 4.26 o 3 5 1 448.90 449.42 4.53 o 4 5 1 18.98 19.98 0.63 o 5 5 1 65.03 61.43 1.43 o 6 5 1 1.10 1.40 1.50 o 7 5 1 10.50 11.30 1.11 o 8 5 1 1.53 2.44 0.86 o -6 6 1 22.53 23.83 1.79 o -5 6 1 3.81 2.87 0.95 o -4 6 1 40.24 36.48 1.40 o -3 6 1 1.09 0.96 0.51 o -2 6 1 160.84 172.56 2.78 o -1 6 1 75.74 71.65 1.51 o 0 6 1 24.26 29.06 1.33 o 1 6 1 53.52 55.04 1.25 o 2 6 1 39.52 40.74 1.84 o 3 6 1 1.02 1.09 0.37 o 4 6 1 0.53 0.59 0.35 o 5 6 1 9.23 10.18 0.73 o 6 6 1 2.05 1.70 0.63 o 7 6 1 0.01 0.13 0.73 o -6 7 1 9.48 13.18 1.81 o -5 7 1 40.06 40.13 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