#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180970 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205029.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_2205029_Fobs loop_ _publ_author_name 'Wan, Jun' 'Li, Chun-Li' 'Li, Xue-Mei' 'Zhang, Shu-Sheng' _publ_section_title ; 1-(4-Methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o307 _journal_page_last o308 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.709 _cell_angle_gamma 90.000 _cell_length_a 8.2642 _cell_length_b 11.4273 _cell_length_c 12.0990 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8096 _cod_data_source_file ci6512Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' o239m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.60 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 788.09 820.84 11.15 o 2 0 0 2285.08 2390.87 32.87 o 3 0 0 1946.63 1997.37 26.75 o 4 0 0 0.74 0.78 0.30 o 5 0 0 0.00 0.57 0.38 o 6 0 0 15.08 16.30 1.05 o 7 0 0 29.57 28.75 1.45 o 8 0 0 0.02 -0.13 0.51 o 9 0 0 0.23 1.00 0.70 o 10 0 0 11.58 10.80 1.27 o 1 1 0 513.52 546.81 4.32 o 2 1 0 1020.77 997.70 6.81 o 3 1 0 1662.98 1704.65 13.24 o 4 1 0 6.04 5.09 0.37 o 5 1 0 35.37 39.17 0.97 o 6 1 0 0.00 0.25 0.32 o 7 1 0 8.73 8.27 0.64 o 8 1 0 16.05 15.66 0.87 o 9 1 0 1.48 1.25 0.52 o 10 1 0 10.89 15.17 1.01 o 0 2 0 4177.06 4045.30 57.63 o 1 2 0 5098.48 4746.37 29.50 o 2 2 0 2.56 2.46 0.13 o 3 2 0 119.71 102.81 0.98 o 4 2 0 539.43 578.58 4.91 o 5 2 0 68.93 60.91 1.01 o 6 2 0 16.37 16.96 0.61 o 7 2 0 38.42 37.89 1.16 o 8 2 0 0.42 0.38 0.43 o 9 2 0 12.67 11.81 0.85 o 10 2 0 22.10 25.22 1.24 o 1 3 0 0.07 0.26 0.06 o 2 3 0 814.01 841.00 5.22 o 3 3 0 178.90 182.59 1.54 o 4 3 0 50.37 50.55 0.69 o 5 3 0 15.11 15.84 0.42 o 6 3 0 12.76 12.72 0.54 o 7 3 0 7.89 7.50 0.49 o 8 3 0 24.64 22.90 0.99 o 9 3 0 8.75 9.28 0.88 o 0 4 0 730.47 785.17 11.21 o 1 4 0 4.55 4.99 0.15 o 2 4 0 133.41 148.49 1.14 o 3 4 0 12.63 12.16 0.27 o 4 4 0 119.17 118.80 1.12 o 5 4 0 30.53 25.95 0.48 o 6 4 0 58.13 53.80 0.90 o 7 4 0 2.15 1.99 0.27 o 8 4 0 18.63 19.40 0.63 o 9 4 0 14.29 14.06 0.68 o 1 5 0 26.31 21.85 0.31 o 2 5 0 523.95 544.62 3.54 o 3 5 0 37.84 34.61 0.60 o 4 5 0 16.50 22.62 0.45 o 5 5 0 17.44 15.57 0.46 o 6 5 0 183.67 193.30 1.99 o 7 5 0 2.95 3.78 0.34 o 8 5 0 8.95 9.98 0.58 o 9 5 0 0.14 0.19 0.29 o 0 6 0 2255.41 2486.57 34.30 o 1 6 0 154.88 171.35 2.27 o 2 6 0 10.87 12.64 0.27 o 3 6 0 385.80 376.13 2.64 o 4 6 0 1.08 0.66 0.15 o 5 6 0 41.72 39.75 0.73 o 6 6 0 2.04 1.57 0.25 o 7 6 0 90.54 87.36 1.28 o 8 6 0 23.62 23.23 0.85 o 9 6 0 0.36 0.38 0.26 o 1 7 0 611.25 706.92 7.55 o 2 7 0 30.64 28.48 0.66 o 3 7 0 315.79 326.17 4.35 o 4 7 0 115.34 116.64 1.32 o 5 7 0 163.91 160.65 2.03 o 6 7 0 130.17 132.72 1.88 o 7 7 0 31.72 32.77 0.93 o 8 7 0 0.49 0.76 0.33 o 0 8 0 2.08 2.86 0.48 o 1 8 0 12.35 11.78 0.58 o 2 8 0 13.98 14.67 0.80 o 3 8 0 22.56 27.04 0.71 o 4 8 0 287.87 290.34 3.89 o 5 8 0 6.45 6.39 0.57 o 6 8 0 74.02 77.14 1.79 o 7 8 0 57.09 57.76 1.61 o 8 8 0 1.76 1.55 0.49 o 1 9 0 3.82 3.04 0.39 o 2 9 0 67.76 68.52 1.59 o 3 9 0 65.24 61.02 1.16 o 4 9 0 13.93 14.12 0.77 o 5 9 0 304.28 304.79 4.25 o 6 9 0 62.34 63.63 2.06 o 7 9 0 70.36 75.04 1.91 o 0 10 0 61.71 66.92 2.13 o 1 10 0 5.72 4.52 0.48 o 2 10 0 39.60 41.18 0.96 o 3 10 0 26.66 24.93 0.76 o 4 10 0 16.06 15.27 0.81 o 5 10 0 69.32 66.11 1.70 o 6 10 0 107.19 111.46 2.86 o 7 10 0 7.16 6.43 0.71 o 1 11 0 160.98 149.37 3.21 o 2 11 0 20.07 17.91 0.86 o 3 11 0 24.14 25.00 1.37 o 4 11 0 8.56 11.84 0.92 o 5 11 0 0.03 0.39 0.37 o 6 11 0 42.62 44.37 1.51 o 0 12 0 16.74 15.01 1.19 o 1 12 0 1.91 1.49 0.33 o 2 12 0 19.96 22.16 0.91 o 3 12 0 23.71 22.81 1.02 o 4 12 0 0.62 0.68 0.37 o 5 12 0 5.53 6.14 1.33 o 1 13 0 24.70 21.50 0.80 o 2 13 0 4.21 5.15 0.60 o 3 13 0 0.10 -0.27 0.30 o 0 14 0 5.69 8.06 1.00 o 1 14 0 4.77 4.07 0.81 o -10 1 1 1.74 1.97 0.55 o -9 1 1 0.35 0.26 0.44 o -8 1 1 18.32 20.33 0.94 o -7 1 1 16.72 16.06 0.80 o -6 1 1 219.14 219.49 3.00 o -5 1 1 75.95 71.49 1.33 o -4 1 1 98.01 103.12 1.86 o -3 1 1 2276.65 2264.43 17.45 o -2 1 1 37.75 36.71 0.45 o -1 1 1 1002.34 1017.45 8.39 o 1 1 1 1961.14 1922.18 18.40 o 2 1 1 1346.24 1345.74 9.10 o 3 1 1 1846.35 1926.68 13.07 o 4 1 1 274.53 270.09 3.18 o 5 1 1 19.18 23.52 0.77 o 6 1 1 74.89 73.20 1.50 o 7 1 1 21.98 20.11 0.90 o 8 1 1 14.96 16.79 0.89 o 9 1 1 4.74 4.44 0.78 o 10 1 1 0.79 0.92 0.67 o -10 2 1 19.04 23.07 1.16 o -9 2 1 2.54 1.86 0.58 o -8 2 1 0.82 0.31 0.39 o -7 2 1 3.18 3.27 0.48 o -6 2 1 83.11 92.42 1.38 o -5 2 1 360.73 373.68 3.52 o -4 2 1 158.61 166.51 3.11 o -3 2 1 168.26 159.23 1.21 o -2 2 1 158.31 139.81 1.03 o -1 2 1 10324.68 8746.78 276.42 o 0 2 1 1389.88 1476.17 11.75 o 1 2 1 4096.11 3958.19 30.40 o 2 2 1 5.43 5.46 0.29 o 3 2 1 332.12 341.20 2.96 o 4 2 1 1152.08 1257.90 8.82 o 5 2 1 529.54 568.31 5.01 o 6 2 1 23.97 25.60 0.90 o 7 2 1 1.22 1.04 0.42 o 8 2 1 93.20 98.09 2.08 o 9 2 1 1.11 1.30 0.52 o -9 3 1 0.34 0.43 0.43 o -8 3 1 8.51 8.60 0.59 o -7 3 1 322.21 338.39 3.05 o -6 3 1 85.75 82.49 1.11 o -5 3 1 10.31 8.52 0.34 o -4 3 1 30.76 27.06 0.42 o -3 3 1 102.97 95.55 1.49 o -2 3 1 670.25 642.51 4.04 o -1 3 1 194.40 190.01 1.32 o 0 3 1 724.61 687.61 5.55 o 1 3 1 12.46 14.95 0.22 o 2 3 1 40.42 43.57 0.52 o 3 3 1 142.95 144.62 1.31 o 4 3 1 43.37 47.26 0.67 o 5 3 1 917.60 1021.53 7.31 o 6 3 1 1.92 0.97 0.27 o 7 3 1 3.31 3.44 0.49 o 8 3 1 3.89 3.90 0.67 o 9 3 1 0.25 0.21 0.45 o -9 4 1 0.11 0.22 0.41 o -8 4 1 7.10 8.07 0.45 o -7 4 1 37.69 37.94 0.80 o -6 4 1 38.38 34.32 0.99 o -5 4 1 7.92 8.37 0.39 o -4 4 1 51.98 46.35 0.58 o -3 4 1 165.23 167.01 1.31 o -2 4 1 433.75 439.10 2.88 o -1 4 1 449.60 467.49 3.00 o 1 4 1 787.65 850.56 6.39 o 2 4 1 52.01 48.39 0.53 o 3 4 1 123.73 137.11 1.27 o 4 4 1 661.96 696.64 5.08 o 5 4 1 161.50 170.42 1.68 o 6 4 1 1.47 1.81 0.23 o 7 4 1 4.85 5.18 0.43 o 8 4 1 4.84 5.80 0.62 o 9 4 1 0.19 0.28 0.44 o -9 5 1 3.72 2.67 0.42 o -8 5 1 0.19 0.32 0.25 o -7 5 1 20.01 19.03 0.59 o -6 5 1 165.56 168.32 1.80 o -5 5 1 17.32 13.63 0.44 o -4 5 1 28.51 30.33 0.57 o -3 5 1 35.18 33.46 0.48 o -2 5 1 15.51 16.43 0.56 o -1 5 1 18.73 22.00 0.30 o 0 5 1 675.51 756.29 6.18 o 1 5 1 305.44 323.79 2.42 o 2 5 1 39.79 32.92 0.75 o 3 5 1 139.88 134.18 1.16 o 4 5 1 34.70 33.88 0.72 o 5 5 1 140.89 141.18 1.35 o 6 5 1 30.36 28.90 0.73 o 7 5 1 0.00 -0.08 0.21 o 8 5 1 14.54 13.90 0.57 o 9 5 1 8.22 8.56 0.60 o -9 6 1 4.75 5.76 0.45 o -8 6 1 8.24 7.81 0.47 o -7 6 1 6.51 5.24 0.38 o -6 6 1 5.64 6.12 0.39 o -5 6 1 52.69 52.79 0.89 o -4 6 1 209.68 217.96 1.93 o -3 6 1 243.69 237.97 1.80 o -2 6 1 648.97 702.50 4.51 o -1 6 1 593.44 696.06 6.22 o 0 6 1 508.14 623.52 4.71 o 1 6 1 311.00 343.65 3.08 o 2 6 1 83.42 86.88 0.81 o 3 6 1 84.63 79.52 0.83 o 4 6 1 58.23 58.87 0.74 o 5 6 1 0.55 0.46 0.16 o 6 6 1 5.29 4.38 0.36 o 7 6 1 34.53 34.40 0.80 o 8 6 1 1.47 2.18 0.32 o 9 6 1 0.16 -0.04 0.25 o -8 7 1 0.29 -0.31 0.31 o -7 7 1 2.34 2.51 0.39 o -6 7 1 241.26 248.10 2.85 o -5 7 1 10.43 8.74 0.39 o -4 7 1 30.28 30.10 0.71 o -3 7 1 1.08 0.33 0.18 o -2 7 1 70.55 76.81 1.47 o -1 7 1 98.71 109.40 1.71 o 0 7 1 9.50 12.60 0.54 o 1 7 1 0.62 0.54 0.21 o 2 7 1 501.34 516.11 3.95 o 3 7 1 10.55 6.86 0.35 o 4 7 1 42.36 35.29 0.68 o 5 7 1 0.16 0.93 0.50 o 6 7 1 1.70 2.31 0.35 o 7 7 1 7.47 8.73 0.67 o 8 7 1 0.76 1.08 0.35 o -8 8 1 5.78 4.07 0.60 o -7 8 1 2.37 2.15 0.50 o -6 8 1 158.28 157.78 2.73 o -5 8 1 0.00 0.21 0.35 o -4 8 1 262.66 251.73 3.51 o -3 8 1 67.50 70.66 1.17 o -2 8 1 153.52 133.09 1.71 o -1 8 1 90.92 121.43 1.95 o 0 8 1 66.46 54.05 1.20 o 1 8 1 51.08 45.54 1.09 o 2 8 1 483.69 488.79 4.58 o 3 8 1 45.49 45.64 1.19 o 4 8 1 771.40 804.31 7.12 o 5 8 1 68.19 66.31 1.57 o 6 8 1 73.50 70.52 2.71 o 7 8 1 12.79 13.25 0.82 o 8 8 1 5.63 5.62 0.67 o -7 9 1 33.81 35.47 1.33 o -6 9 1 31.71 30.98 1.17 o -5 9 1 34.18 33.63 2.24 o -4 9 1 11.81 11.87 0.70 o -3 9 1 2.14 2.34 1.15 o -2 9 1 0.00 0.10 0.26 o -1 9 1 44.68 39.31 1.36 o 0 9 1 114.80 100.21 1.81 o 1 9 1 21.15 23.19 0.84 o 2 9 1 0.15 0.24 0.21 o 3 9 1 57.51 58.40 1.38 o 4 9 1 161.07 162.42 2.69 o 5 9 1 133.18 142.57 2.56 o 6 9 1 6.70 7.00 0.88 o 7 9 1 8.58 9.41 0.94 o -7 10 1 30.71 28.46 1.22 o -6 10 1 58.59 59.73 1.68 o -5 10 1 29.67 29.68 1.15 o -4 10 1 32.15 31.41 1.12 o -3 10 1 18.29 16.47 0.82 o -2 10 1 49.23 42.06 0.97 o -1 10 1 392.01 383.20 4.77 o 0 10 1 115.81 106.60 1.97 o 1 10 1 109.98 101.64 3.93 o 2 10 1 98.06 88.91 1.47 o 3 10 1 0.73 1.29 0.40 o 4 10 1 106.09 104.04 2.14 o 5 10 1 1.83 1.96 0.63 o 6 10 1 36.20 35.08 1.30 o 7 10 1 35.08 41.42 1.45 o -6 11 1 14.77 15.73 1.87 o -5 11 1 0.07 0.42 0.36 o -4 11 1 3.97 3.69 0.52 o -3 11 1 51.23 52.23 1.47 o -2 11 1 70.13 72.04 1.72 o -1 11 1 29.63 28.27 0.98 o 0 11 1 1.26 0.35 0.28 o 1 11 1 1.45 0.84 0.27 o 2 11 1 0.27 0.18 0.23 o 3 11 1 51.68 47.28 1.10 o 4 11 1 28.03 26.96 1.08 o 5 11 1 32.74 31.13 1.70 o 6 11 1 2.33 3.35 0.58 o -5 12 1 40.29 43.07 1.50 o -4 12 1 7.98 11.15 0.80 o -3 12 1 8.80 11.57 0.79 o -2 12 1 28.39 27.25 1.09 o -1 12 1 28.89 25.75 0.83 o 0 12 1 169.85 166.27 2.82 o 1 12 1 17.74 19.88 0.73 o 2 12 1 3.82 2.35 0.37 o 3 12 1 14.23 14.01 0.89 o 4 12 1 5.90 6.10 1.44 o 5 12 1 14.56 15.47 0.95 o -3 13 1 2.96 4.62 0.62 o -2 13 1 51.71 50.96 2.49 o -1 13 1 1.43 1.23 0.31 o 0 13 1 3.92 3.15 0.50 o 1 13 1 8.37 11.20 0.61 o 2 13 1 37.73 36.32 1.93 o 3 13 1 8.38 10.07 0.78 o -1 14 1 7.28 4.82 0.89 o 0 14 1 10.93 10.66 0.78 o 1 14 1 1.58 1.21 0.57 o -10 0 2 4.64 5.33 0.97 o -9 0 2 6.51 6.49 0.94 o -8 0 2 3.93 3.39 0.73 o -7 0 2 34.66 37.80 1.59 o -6 0 2 0.40 0.48 0.43 o -5 0 2 2118.20 2053.49 27.96 o -4 0 2 11.86 8.49 0.65 o -3 0 2 11.22 9.48 0.33 o -2 0 2 37870.17 26940.75 399.97 o -1 0 2 122.30 111.50 1.36 o 0 0 2 3303.45 3280.91 32.52 o 1 0 2 597.03 646.15 10.86 o 2 0 2 303.56 340.46 3.62 o 3 0 2 118.21 120.29 2.29 o 4 0 2 187.67 175.60 3.26 o 5 0 2 41.98 37.42 1.37 o 6 0 2 113.05 120.05 2.91 o 7 0 2 17.84 15.98 1.19 o 8 0 2 46.77 45.69 1.99 o 9 0 2 278.82 308.29 6.39 o -10 1 2 1.88 1.72 1.10 o -9 1 2 0.41 -0.07 0.57 o -8 1 2 3.60 2.68 0.54 o -7 1 2 0.90 1.79 0.46 o -6 1 2 74.78 73.18 1.14 o -5 1 2 0.88 1.02 0.17 o -4 1 2 370.89 366.58 2.85 o -3 1 2 910.83 1026.18 7.10 o -1 1 2 433.81 408.10 4.74 o 0 1 2 456.99 498.31 4.00 o 1 1 2 744.84 828.83 5.59 o 2 1 2 56.29 42.61 0.69 o 3 1 2 10.50 12.16 0.30 o 4 1 2 31.17 30.30 1.13 o 5 1 2 14.15 11.74 0.60 o 6 1 2 59.36 55.56 1.32 o 7 1 2 4.84 5.44 0.69 o 8 1 2 30.19 32.65 2.44 o 9 1 2 128.49 143.79 3.93 o -10 2 2 0.11 -0.13 0.43 o -9 2 2 0.90 0.80 0.45 o -8 2 2 4.93 3.96 0.53 o -7 2 2 10.77 10.42 0.49 o -6 2 2 121.11 121.69 1.39 o -5 2 2 0.50 0.62 0.17 o -4 2 2 306.11 314.55 2.53 o -3 2 2 362.71 354.79 2.78 o -2 2 2 198.90 170.46 1.40 o -1 2 2 5651.43 5514.03 34.19 o 0 2 2 314.59 328.96 2.72 o 1 2 2 625.44 612.09 4.18 o 2 2 2 426.79 439.82 3.18 o 3 2 2 1.57 0.62 0.12 o 4 2 2 4.24 5.28 0.25 o 5 2 2 284.22 288.12 2.87 o 6 2 2 43.51 40.42 1.11 o 7 2 2 0.00 0.02 0.36 o 8 2 2 117.73 129.59 2.46 o 9 2 2 6.26 9.80 0.82 o -9 3 2 7.02 6.50 0.90 o -8 3 2 1.63 1.71 0.85 o -7 3 2 6.84 6.09 0.37 o -6 3 2 3.55 3.77 0.29 o -5 3 2 2.26 2.26 0.38 o -4 3 2 5.38 4.42 0.37 o -3 3 2 66.53 65.66 0.77 o -2 3 2 422.76 430.94 3.15 o -1 3 2 899.37 931.38 6.27 o 0 3 2 0.00 0.16 0.08 o 1 3 2 694.88 747.65 4.56 o 2 3 2 38.55 32.30 0.45 o 3 3 2 409.71 436.14 3.27 o 4 3 2 3.87 2.89 0.21 o 5 3 2 11.08 10.94 0.39 o 6 3 2 153.11 146.33 1.87 o 7 3 2 72.88 73.78 1.67 o 8 3 2 4.00 4.27 0.82 o 9 3 2 57.31 61.08 3.38 o -9 4 2 2.55 1.81 0.49 o -8 4 2 0.36 0.42 0.25 o -7 4 2 0.00 0.00 0.19 o -6 4 2 0.57 0.59 0.20 o -5 4 2 53.20 51.37 0.80 o -4 4 2 174.53 156.75 1.97 o -3 4 2 105.17 100.52 0.89 o -2 4 2 16.49 13.60 0.26 o -1 4 2 0.54 0.36 0.09 o 0 4 2 1193.40 1340.53 9.17 o 1 4 2 123.12 119.15 1.18 o 2 4 2 296.71 323.01 2.47 o 3 4 2 187.14 202.26 1.74 o 4 4 2 519.54 558.97 4.20 o 5 4 2 12.28 11.89 0.53 o 6 4 2 62.66 60.74 0.94 o 7 4 2 0.00 0.25 0.26 o 8 4 2 1.03 0.58 0.44 o 9 4 2 4.48 5.29 0.66 o -9 5 2 12.53 13.43 1.02 o -8 5 2 33.38 31.46 0.88 o -7 5 2 6.75 6.39 0.39 o -6 5 2 15.27 12.42 0.46 o -5 5 2 105.01 99.61 1.21 o -4 5 2 46.08 44.20 0.84 o -3 5 2 31.84 27.45 0.42 o -2 5 2 985.86 1075.61 6.68 o -1 5 2 56.87 64.36 0.67 o 0 5 2 33.17 34.38 0.55 o 1 5 2 4.51 4.68 0.17 o 2 5 2 85.56 84.64 0.80 o 3 5 2 262.09 278.53 2.27 o 4 5 2 33.39 39.91 0.66 o 5 5 2 91.01 87.94 1.11 o 6 5 2 67.83 65.60 1.23 o 7 5 2 0.21 -0.17 0.24 o 8 5 2 15.90 14.19 0.71 o 9 5 2 28.12 28.91 0.97 o -9 6 2 0.28 0.06 0.31 o -8 6 2 41.59 42.26 1.07 o -7 6 2 25.46 24.49 0.67 o -6 6 2 0.50 0.48 0.22 o -5 6 2 169.79 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