#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:44:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181189 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/68/2226863.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_2226863_Fobs loop_ _publ_author_name 'Kesternich, Victor' 'Brito, Iv\'an' 'Bolte, Michael' 'P\'erez-Fermann, Marcia' 'Nelson, Ronald' _publ_section_title ; 1-(4-Methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone ; _journal_coeditor_code FL2306 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1978 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.275 _cell_angle_gamma 90.000 _cell_length_a 23.4090 _cell_length_b 4.8347 _cell_length_c 20.6070 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8216 _cod_data_source_file fl2306Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ib19 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.43 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 16 0 0 806.04 913.96 42.77 o 18 0 0 19.38 29.49 28.11 o 20 0 0 683.07 736.96 40.38 o 22 0 0 105.04 96.80 22.44 o 24 0 0 49.73 38.24 23.53 o 1 1 0 5654.59 5715.13 216.18 o 3 1 0 22633.50 23153.25 816.05 o 5 1 0 51566.80 55230.55 746.12 o 7 1 0 9522.62 8591.12 201.27 o 9 1 0 113.69 94.41 41.34 o 11 1 0 62.75 47.94 30.58 o 13 1 0 69.86 89.72 17.30 o 15 1 0 50.93 51.11 17.96 o 17 1 0 179.85 200.15 16.96 o 19 1 0 90.83 96.77 19.74 o 21 1 0 4.12 13.12 16.55 o 23 1 0 0.92 -4.33 19.85 o 25 1 0 77.61 72.51 24.61 o 0 2 0 586.96 497.83 37.85 o 2 2 0 3971.92 3964.02 173.89 o 4 2 0 1101.76 1174.42 75.56 o 6 2 0 2262.75 2242.66 252.78 o 8 2 0 103.78 108.92 21.64 o 10 2 0 655.48 506.83 67.12 o 12 2 0 26.54 32.92 18.89 o 14 2 0 10.47 13.01 22.80 o 16 2 0 900.29 947.80 32.58 o 18 2 0 698.40 717.43 38.71 o 20 2 0 20.31 -4.64 28.50 o 22 2 0 42.04 30.57 32.55 o 1 3 0 1424.58 1445.34 73.29 o 3 3 0 78.36 95.32 20.23 o 5 3 0 491.92 543.79 33.42 o 7 3 0 2808.95 2961.63 46.69 o 9 3 0 0.00 7.24 21.04 o 11 3 0 177.08 167.17 25.69 o 13 3 0 88.21 94.10 27.32 o 15 3 0 190.51 154.79 24.96 o 17 3 0 28.02 42.31 22.49 o 19 3 0 140.92 152.99 34.23 o 21 3 0 0.09 -11.83 25.84 o 0 4 0 787.40 789.57 39.41 o 2 4 0 315.47 356.97 21.11 o 4 4 0 530.40 527.12 25.70 o 6 4 0 113.74 141.46 22.07 o 8 4 0 753.79 679.54 61.82 o 10 4 0 1.56 10.00 22.04 o 12 4 0 0.10 1.45 17.95 o 14 4 0 12.36 -4.24 18.05 o 16 4 0 19.77 64.80 29.98 o 18 4 0 0.61 -11.83 29.29 o 1 5 0 428.33 402.61 25.16 o 3 5 0 269.43 255.08 20.92 o 5 5 0 212.46 203.18 24.86 o 7 5 0 5.49 20.86 17.93 o 9 5 0 7.47 28.35 21.77 o 11 5 0 90.95 50.93 18.79 o 13 5 0 15.73 53.16 32.84 o -25 1 1 60.99 47.52 21.44 o -23 1 1 78.49 92.53 22.32 o -21 1 1 344.27 344.51 22.83 o -19 1 1 207.76 222.61 22.10 o -17 1 1 54.72 46.17 15.96 o -15 1 1 732.28 759.02 25.98 o -13 1 1 561.99 614.59 37.09 o -11 1 1 55.90 54.81 16.41 o -9 1 1 180.59 187.83 22.11 o -7 1 1 9237.04 9979.31 141.95 o -5 1 1 33262.90 30994.40 335.99 o -3 1 1 81273.42 78615.41 3702.03 o -1 1 1 819.86 606.52 33.52 o 1 1 1 5620.79 4774.90 88.41 o 3 1 1 20.07 24.93 31.84 o 5 1 1 2235.34 2007.84 62.55 o 7 1 1 3347.78 3020.40 99.63 o 9 1 1 498.18 537.12 49.88 o 11 1 1 13.02 15.29 29.98 o 13 1 1 2636.81 2911.58 83.05 o 15 1 1 33.54 12.62 27.71 o 17 1 1 1165.52 1389.47 44.77 o 19 1 1 56.12 54.73 18.69 o 21 1 1 1.01 3.95 18.40 o 23 1 1 76.95 84.93 21.98 o -24 2 1 27.00 33.83 23.97 o -22 2 1 135.90 135.24 23.77 o -20 2 1 0.58 16.67 20.32 o -18 2 1 29.21 25.94 30.87 o -16 2 1 223.06 207.29 30.88 o -14 2 1 286.33 244.53 29.60 o -12 2 1 11.71 14.99 21.11 o -10 2 1 19699.62 22672.38 244.16 o -8 2 1 2426.52 2450.90 74.82 o -6 2 1 1446.82 1559.34 108.68 o -4 2 1 223.02 201.96 24.41 o -2 2 1 698.79 689.57 58.43 o 0 2 1 75.73 50.76 17.47 o 2 2 1 3816.05 3954.75 76.37 o 4 2 1 2974.09 3567.92 175.44 o 6 2 1 80.56 100.61 15.73 o 8 2 1 469.04 475.57 22.22 o 10 2 1 977.36 1052.90 79.13 o 12 2 1 1868.83 1792.51 125.51 o 14 2 1 64.89 72.53 22.78 o 16 2 1 219.49 214.34 21.66 o 18 2 1 35.50 34.64 17.39 o 20 2 1 22.23 30.67 19.09 o 22 2 1 120.48 132.15 28.34 o -21 3 1 40.46 24.36 23.87 o -19 3 1 80.01 110.27 32.55 o -17 3 1 0.40 -13.31 31.76 o -15 3 1 159.46 152.81 25.45 o -13 3 1 4.06 27.32 27.61 o -11 3 1 2057.54 2093.43 50.50 o -9 3 1 258.67 271.02 25.47 o -7 3 1 182.63 194.61 24.11 o -5 3 1 1495.42 1535.12 60.87 o -3 3 1 11.15 24.07 15.34 o -1 3 1 351.60 333.28 23.67 o 1 3 1 108.68 136.70 21.34 o 3 3 1 3.98 15.16 16.11 o 5 3 1 377.10 386.51 26.89 o 7 3 1 15.36 20.36 17.79 o 9 3 1 0.06 1.74 15.44 o 11 3 1 102.27 82.74 18.20 o 13 3 1 379.33 352.61 30.40 o 15 3 1 242.61 206.89 32.76 o 17 3 1 320.14 312.19 36.71 o 19 3 1 26.75 31.17 22.39 o 21 3 1 106.18 133.36 37.28 o -18 4 1 0.01 -8.78 28.70 o -16 4 1 2.62 24.26 22.58 o -14 4 1 14.96 14.99 27.71 o -12 4 1 19.67 37.97 24.94 o -10 4 1 283.11 251.83 28.86 o -8 4 1 848.71 818.30 30.06 o -6 4 1 3643.47 3349.09 205.26 o -4 4 1 680.04 672.61 31.65 o -2 4 1 0.48 -4.04 17.29 o 0 4 1 868.57 875.78 96.71 o 2 4 1 799.00 758.59 28.19 o 4 4 1 10.70 17.99 20.95 o 6 4 1 0.71 6.15 16.96 o 8 4 1 904.56 822.92 40.25 o 10 4 1 8.41 1.05 22.76 o 12 4 1 1.30 22.83 23.05 o 14 4 1 10.33 32.94 28.60 o 16 4 1 88.78 84.04 31.46 o 18 4 1 115.31 95.18 23.57 o -13 5 1 3.41 -5.72 24.66 o -11 5 1 9.23 10.75 25.23 o -9 5 1 132.24 142.93 26.73 o -7 5 1 339.49 367.57 40.31 o -5 5 1 114.56 140.10 19.77 o -3 5 1 2496.89 2681.22 66.14 o -1 5 1 515.97 526.62 26.73 o 1 5 1 790.33 899.56 29.91 o 3 5 1 638.85 665.64 27.99 o 5 5 1 37.70 44.70 22.73 o 7 5 1 9.34 16.32 20.05 o 9 5 1 63.49 50.13 20.79 o 11 5 1 15.72 17.36 26.24 o -26 0 2 56.64 43.14 23.95 o -24 0 2 43.24 46.35 32.65 o -22 0 2 2.94 21.01 28.30 o -20 0 2 910.03 881.70 44.15 o -18 0 2 391.52 366.46 34.84 o -16 0 2 156.39 179.75 30.98 o -14 0 2 951.65 1074.14 47.55 o -12 0 2 7.69 22.19 30.38 o -10 0 2 362.69 318.06 31.10 o -8 0 2 1335.99 1319.16 62.89 o -6 0 2 102674.59 130705.41 6459.28 o -4 0 2 264.84 162.51 28.56 o 16 0 2 701.38 665.51 38.42 o 18 0 2 117.50 93.22 29.30 o 20 0 2 95.07 108.64 20.31 o 22 0 2 46.21 48.20 19.10 o 24 0 2 31.20 36.30 24.23 o -25 1 2 0.00 1.86 20.33 o -23 1 2 42.56 41.19 18.70 o -21 1 2 226.94 261.05 23.25 o -19 1 2 0.33 0.19 18.28 o -17 1 2 89.82 92.96 16.68 o -15 1 2 556.00 557.28 25.05 o -13 1 2 1336.31 1427.75 33.33 o -11 1 2 11197.56 11280.68 160.26 o -9 1 2 2857.77 2913.78 103.11 o -7 1 2 312.38 346.61 35.45 o -5 1 2 11640.68 10594.40 230.34 o -3 1 2 7475.58 7144.33 653.50 o -1 1 2 163.99 81.37 23.45 o 1 1 2 1.46 12.28 26.34 o 3 1 2 3346.22 3040.57 199.34 o 5 1 2 658.79 623.64 37.17 o 7 1 2 8717.72 8411.16 149.07 o 9 1 2 949.91 955.61 50.44 o 11 1 2 19.52 36.20 36.39 o 13 1 2 1602.26 1743.38 63.94 o 15 1 2 48.90 56.22 30.08 o 17 1 2 71.30 78.32 31.66 o 19 1 2 659.47 758.45 32.05 o 21 1 2 24.13 30.85 20.99 o 23 1 2 19.05 20.17 19.62 o -24 2 2 125.75 88.58 33.44 o -22 2 2 33.11 48.03 31.76 o -20 2 2 8.09 5.82 21.70 o -18 2 2 281.94 242.83 34.83 o -16 2 2 2146.38 2166.75 53.37 o -14 2 2 6.06 12.53 20.02 o -12 2 2 480.68 497.70 27.45 o -10 2 2 4143.21 4104.29 70.27 o -8 2 2 11367.00 11685.20 815.97 o -6 2 2 37.01 39.86 21.96 o -4 2 2 2577.81 2429.68 51.60 o -2 2 2 241.10 241.36 17.59 o 0 2 2 155.85 163.04 17.08 o 2 2 2 1335.88 1251.67 37.98 o 4 2 2 42.47 45.15 27.45 o 6 2 2 1.93 2.70 24.94 o 8 2 2 333.94 414.50 33.18 o 10 2 2 688.38 694.01 52.55 o 12 2 2 225.40 198.81 43.41 o 14 2 2 93.76 95.68 24.04 o 16 2 2 157.75 169.53 26.31 o 18 2 2 5.10 5.37 23.69 o 20 2 2 48.59 40.54 22.69 o 22 2 2 72.17 63.57 20.35 o -21 3 2 5.90 24.66 34.71 o -19 3 2 209.15 222.26 25.85 o -17 3 2 554.76 418.14 36.33 o -15 3 2 13.57 21.70 18.74 o -13 3 2 9744.06 10155.43 127.01 o -11 3 2 726.48 612.54 35.16 o -9 3 2 2907.14 2514.77 151.08 o -7 3 2 446.04 398.68 21.34 o -5 3 2 763.34 755.79 27.40 o -3 3 2 0.57 17.13 18.94 o -1 3 2 468.09 457.24 30.67 o 1 3 2 50.73 40.94 14.54 o 3 3 2 384.24 480.41 20.57 o 5 3 2 1474.07 1369.66 28.75 o 7 3 2 976.71 1033.68 25.93 o 9 3 2 330.64 380.58 22.24 o 11 3 2 19.87 32.10 16.08 o 13 3 2 29.56 20.02 16.84 o 15 3 2 44.95 45.07 22.68 o 17 3 2 10.63 9.07 32.25 o 19 3 2 8.47 15.09 23.18 o -18 4 2 110.41 101.89 32.75 o -16 4 2 211.08 168.30 30.78 o -14 4 2 688.17 633.04 34.46 o -12 4 2 230.61 233.92 29.40 o -10 4 2 1321.72 1351.41 65.83 o -8 4 2 785.07 823.52 26.64 o -6 4 2 366.82 365.34 20.21 o -4 4 2 314.82 304.30 25.31 o -2 4 2 16.78 33.27 21.64 o 0 4 2 171.35 167.54 23.29 o 2 4 2 0.03 0.45 21.55 o 4 4 2 8.08 19.83 17.24 o 6 4 2 145.43 126.59 21.86 o 8 4 2 107.41 111.48 20.91 o 10 4 2 0.98 12.47 21.59 o 12 4 2 176.43 236.01 30.58 o 14 4 2 280.72 305.36 31.97 o 16 4 2 4.31 0.30 20.61 o -13 5 2 0.32 13.31 34.71 o -11 5 2 12.59 21.04 21.88 o -9 5 2 255.77 198.65 37.10 o -7 5 2 479.49 481.26 23.67 o -5 5 2 4.53 -4.58 21.88 o -3 5 2 27.46 36.32 22.87 o -1 5 2 69.02 97.28 26.63 o 1 5 2 6.33 30.33 22.30 o 3 5 2 79.26 90.19 23.19 o 5 5 2 173.83 174.62 24.30 o 7 5 2 27.29 34.61 23.78 o 9 5 2 0.21 17.59 26.97 o 11 5 2 0.47 18.35 26.25 o -25 1 3 4.27 6.65 17.81 o -23 1 3 490.38 512.23 26.56 o -21 1 3 259.37 281.89 19.96 o -19 1 3 1155.85 1203.79 31.96 o -17 1 3 7.53 -1.96 16.63 o -15 1 3 33.25 33.34 22.65 o -13 1 3 1039.01 1131.85 38.29 o -11 1 3 4416.24 4379.41 69.65 o -9 1 3 1437.47 1318.31 32.18 o -7 1 3 2436.16 2301.80 42.37 o -5 1 3 1275.63 1251.94 32.45 o -3 1 3 877.01 661.61 35.34 o -1 1 3 7664.19 6957.35 260.57 o 1 1 3 2492.12 2445.01 56.86 o 3 1 3 5069.14 4984.84 78.26 o 5 1 3 264.05 246.52 27.61 o 7 1 3 1946.08 2064.50 103.41 o 9 1 3 2191.79 2434.16 69.75 o 11 1 3 228.26 261.39 41.34 o 13 1 3 39.55 51.68 29.98 o 15 1 3 41.53 39.85 30.38 o 17 1 3 4.20 17.85 28.21 o 19 1 3 0.19 19.23 31.85 o 21 1 3 8.98 9.67 23.49 o 23 1 3 7.89 7.34 15.66 o -24 2 3 41.02 40.24 23.18 o -22 2 3 188.27 187.63 31.47 o -20 2 3 530.56 572.80 30.30 o -18 2 3 51.98 43.99 23.47 o -16 2 3 6922.04 6601.34 93.64 o -14 2 3 472.86 495.08 26.56 o -12 2 3 2009.30 2164.22 51.43 o -10 2 3 2832.13 2477.17 55.04 o -8 2 3 108.01 111.63 21.96 o -6 2 3 1295.32 1331.10 32.32 o -4 2 3 1720.06 1719.15 84.04 o -2 2 3 1611.46 1657.55 207.38 o 0 2 3 2893.05 2903.53 48.20 o 2 2 3 241.85 229.61 25.72 o 4 2 3 9577.08 10498.13 570.86 o 6 2 3 290.25 240.57 26.09 o 8 2 3 233.72 218.97 26.73 o 10 2 3 398.96 421.87 30.70 o 12 2 3 15.55 31.86 36.10 o 14 2 3 112.23 115.80 40.34 o 16 2 3 45.58 51.49 19.99 o 18 2 3 1.85 9.28 18.96 o 20 2 3 49.50 21.07 25.00 o 22 2 3 7.27 4.19 23.35 o -23 3 3 0.79 25.54 24.85 o -21 3 3 117.18 128.72 34.42 o -19 3 3 9.56 7.40 21.99 o -17 3 3 900.43 807.13 40.79 o -15 3 3 536.34 488.04 28.53 o -13 3 3 1124.21 1001.55 38.74 o -11 3 3 2.96 13.81 19.92 o -9 3 3 18.50 15.65 23.13 o -7 3 3 69.83 75.89 19.74 o -5 3 3 3.13 18.03 13.56 o -3 3 3 54.75 63.53 13.63 o -1 3 3 139.81 152.15 15.91 o 1 3 3 523.66 561.75 44.22 o 3 3 3 1081.46 1139.78 26.28 o 5 3 3 129.19 142.59 19.13 o 7 3 3 113.06 98.77 17.44 o 9 3 3 349.80 340.92 19.78 o 11 3 3 39.08 43.83 18.37 o 13 3 3 61.88 86.62 24.24 o 15 3 3 37.03 50.65 25.09 o 17 3 3 84.82 94.42 29.69 o 19 3 3 44.36 4.24 24.07 o -18 4 3 540.46 478.39 28.62 o -16 4 3 137.95 120.24 22.39 o -14 4 3 61.80 44.19 19.92 o -12 4 3 977.82 963.40 37.34 o -10 4 3 161.29 172.03 25.10 o -8 4 3 295.07 305.47 23.65 o -6 4 3 79.21 95.10 20.05 o -4 4 3 24.70 32.18 16.29 o -2 4 3 0.00 -4.78 17.56 o 0 4 3 526.45 551.05 38.50 o 2 4 3 200.18 221.55 19.14 o 4 4 3 224.77 280.39 19.49 o 6 4 3 37.13 24.39 16.66 o 8 4 3 431.92 367.78 43.84 o 10 4 3 114.40 69.13 27.52 o 12 4 3 32.16 1.29 22.90 o 14 4 3 1.00 -11.93 30.87 o 16 4 3 66.40 42.31 30.18 o -13 5 3 42.21 70.62 35.21 o -11 5 3 0.73 25.49 24.87 o -9 5 3 39.44 27.54 18.45 o -7 5 3 121.61 106.81 19.32 o -5 5 3 39.53 39.97 21.52 o -3 5 3 101.29 102.95 18.84 o -1 5 3 37.45 35.00 18.27 o 1 5 3 64.44 85.62 19.14 o 3 5 3 13.77 29.09 23.31 o 5 5 3 79.15 85.19 20.20 o 7 5 3 46.35 54.68 21.28 o 9 5 3 106.69 81.11 24.37 o 11 5 3 206.22 173.64 37.24 o -26 0 4 1444.54 1366.85 60.98 o -24 0 4 336.29 345.45 37.99 o -22 0 4 354.70 354.95 34.14 o -20 0 4 441.11 487.77 36.52 o -18 0 4 53.42 45.96 29.89 o -16 0 4 211.76 227.82 32.76 o -14 0 4 54.73 60.07 30.87 o -12 0 4 3566.65 3721.83 88.71 o -10 0 4 0.00 5.49 22.15 o -8 0 4 4223.45 4053.22 114.76 o -6 0 4 15120.16 14637.57 690.52 o -4 0 4 7667.01 7107.21 100.81 o -2 0 4 1627.51 1296.99 42.41 o 0 0 4 5222.96 4545.34 74.60 o 2 0 4 2372.28 2122.60 66.55 o 4 0 4 334.47 308.15 35.95 o 6 0 4 30.13 54.54 28.80 o 8 0 4 3133.89 3170.84 80.13 o 10 0 4 1284.85 1361.40 45.71 o 12 0 4 28.33 37.87 27.32 o 14 0 4 6.20 21.60 27.42 o 16 0 4 92.75 109.49 30.28 o 18 0 4 16.85 32.64 27.12 o 20 0 4 3.64 8.88 29.59 o 22 0 4 0.00 5.33 33.04 o -25 1 4 29.91 28.69 21.43 o -23 1 4 455.22 432.32 25.19 o -21 1 4 1058.47 1093.41 32.19 o -19 1 4 1.15 4.87 23.14 o -17 1 4 249.29 279.95 22.33 o -15 1 4 171.67 178.73 21.11 o -13 1 4 4.11 23.06 24.99 o -11 1 4 139.65 115.72 19.25 o -9 1 4 483.67 481.50 22.53 o -7 1 4 6744.73 6726.64 110.62 o -5 1 4 4775.12 4699.79 66.44 o -3 1 4 2566.46 2349.99 88.60 o -1 1 4 769.02 673.85 28.22 o 1 1 4 5446.34 5017.35 73.00 o 3 1 4 3602.47 3381.74 59.23 o 5 1 4 4071.87 4233.27 188.03 o 7 1 4 1108.91 1189.05 36.28 o 9 1 4 155.13 166.24 32.95 o 11 1 4 989.17 1088.87 47.05 o 13 1 4 18.32 44.58 29.39 o 15 1 4 36.46 17.16 37.48 o 17 1 4 4.84 -7.20 30.47 o 19 1 4 130.17 137.01 33.14 o 21 1 4 0.11 17.71 16.35 o -24 2 4 130.07 102.78 33.14 o -22 2 4 899.82 808.24 34.96 o -20 2 4 200.52 191.49 24.27 o -18 2 4 508.41 477.07 33.76 o -16 2 4 176.34 173.44 21.41 o -14 2 4 664.21 597.51 34.27 o -12 2 4 125.28 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