#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:26:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231454.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_2231454_Fobs loop_ _publ_author_name 'Wang, Wei' 'Liu, Qing-lei' 'Xu, Chao' 'Wu, Wen-peng' 'Gao, Yan' _publ_section_title ; 2-[(3-Propylsulfanyl-5-p-tolyl-4H-1,2,4-triazol-4-yl)iminomethyl]phenol ; _journal_coeditor_code CV5131 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2236 _journal_volume 67 _journal_year 2011 _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 109.678 _cell_angle_gamma 90.000 _cell_length_a 22.6822 _cell_length_b 18.1736 _cell_length_c 9.1557 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.8109 _cod_data_source_file cv5131Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 899.02 _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 2 0 0 121178.69 127737.80 3556.10 o 4 0 0 4140.42 3941.71 78.54 o 6 0 0 16762.49 16458.20 155.72 o 8 0 0 7256.20 7280.19 125.37 o 10 0 0 755.89 698.29 68.38 o 12 0 0 636.42 854.88 72.97 o 14 0 0 5940.85 5671.87 253.72 o 16 0 0 10530.99 10955.29 490.90 o 18 0 0 3062.03 3695.42 328.63 o 20 0 0 1590.46 1626.83 152.35 o 22 0 0 574.67 572.32 104.67 o 24 0 0 2117.84 2366.84 261.14 o 26 0 0 1165.24 1287.43 281.62 o 3 1 0 1337.49 1256.04 25.10 o 5 1 0 622.69 673.71 18.65 o 7 1 0 12253.79 11750.61 81.89 o 9 1 0 3144.82 3060.68 50.93 o 11 1 0 2591.56 2446.85 61.74 o 13 1 0 1883.58 2068.14 142.85 o 15 1 0 31.19 52.97 31.78 o 17 1 0 603.78 734.08 75.84 o 19 1 0 80.88 127.65 32.89 o 21 1 0 425.20 482.96 57.71 o 23 1 0 217.47 186.11 34.68 o 25 1 0 687.63 574.15 115.05 o 0 2 0 4.68 19.47 4.18 o 2 2 0 2976.38 2814.39 21.96 o 4 2 0 76.04 103.27 9.21 o 6 2 0 3761.33 3632.66 34.55 o 8 2 0 5063.89 5012.60 50.82 o 10 2 0 1358.38 1248.95 31.64 o 12 2 0 283.50 202.70 24.55 o 14 2 0 150.16 264.75 42.99 o 16 2 0 756.05 815.76 93.65 o 18 2 0 1193.02 1410.97 118.61 o 20 2 0 3.88 29.47 26.07 o 22 2 0 112.20 142.47 35.85 o 24 2 0 1247.94 1252.05 148.65 o 26 2 0 80.69 84.14 39.54 o 1 3 0 16816.30 15706.94 96.99 o 3 3 0 32569.14 31022.33 238.65 o 5 3 0 791.82 644.23 18.54 o 7 3 0 13067.33 12736.94 78.78 o 9 3 0 1857.98 1711.45 34.83 o 11 3 0 2387.52 2150.43 33.62 o 13 3 0 8225.18 5971.97 1514.91 o 15 3 0 0.02 68.71 23.39 o 17 3 0 41.72 64.63 30.85 o 19 3 0 903.79 990.67 89.90 o 21 3 0 1520.25 1716.24 161.02 o 23 3 0 1761.72 1910.29 202.63 o 25 3 0 869.13 803.65 123.79 o 0 4 0 39602.71 34865.55 1553.80 o 2 4 0 1283.06 1336.41 32.06 o 4 4 0 1277.23 1211.22 28.42 o 6 4 0 232.61 283.01 18.59 o 8 4 0 1533.68 1536.36 32.32 o 10 4 0 65.32 40.41 7.43 o 12 4 0 1431.29 1355.06 53.29 o 14 4 0 98.43 83.88 10.36 o 16 4 0 168.15 199.22 28.13 o 18 4 0 1079.88 1173.37 104.55 o 20 4 0 3558.43 3856.09 183.21 o 22 4 0 236.51 201.35 37.48 o 24 4 0 96.31 118.69 31.29 o 1 5 0 2826.47 2460.06 26.77 o 3 5 0 1127.99 1063.47 28.63 o 5 5 0 18419.17 18337.27 130.12 o 7 5 0 3588.46 3408.46 49.55 o 9 5 0 125.90 74.49 9.36 o 11 5 0 1322.33 1253.13 46.87 o 13 5 0 1922.63 1887.71 52.42 o 15 5 0 183.94 188.44 23.82 o 17 5 0 328.59 222.47 45.51 o 19 5 0 4583.05 5021.31 132.26 o 21 5 0 3727.58 4426.99 175.73 o 23 5 0 626.39 731.89 100.84 o 25 5 0 381.62 369.26 78.55 o 0 6 0 26675.16 23161.27 2035.17 o 2 6 0 14209.46 13788.48 136.53 o 4 6 0 6716.49 6974.57 78.90 o 6 6 0 973.95 1093.23 47.18 o 8 6 0 484.66 576.16 23.76 o 10 6 0 206.47 269.60 21.39 o 12 6 0 1544.89 1585.16 61.00 o 14 6 0 891.59 935.52 56.45 o 16 6 0 13.14 15.06 12.66 o 18 6 0 2051.05 2230.48 113.77 o 20 6 0 1709.33 1709.77 122.50 o 22 6 0 16.50 77.04 39.35 o 24 6 0 1613.59 1531.86 164.26 o 1 7 0 4153.21 4530.66 58.72 o 3 7 0 63.77 130.61 13.88 o 5 7 0 184.20 179.11 16.46 o 7 7 0 1936.91 2141.40 37.03 o 9 7 0 723.95 739.04 38.76 o 11 7 0 1300.05 1310.56 61.47 o 13 7 0 557.97 587.47 54.92 o 15 7 0 798.16 736.44 46.80 o 17 7 0 27.86 35.88 15.70 o 19 7 0 298.48 300.30 48.07 o 21 7 0 1397.51 1388.31 106.15 o 23 7 0 81.02 85.09 25.93 o 25 7 0 9.59 57.12 34.20 o 0 8 0 10851.56 11489.80 688.22 o 2 8 0 934.45 871.96 28.93 o 4 8 0 16230.88 16865.79 201.76 o 6 8 0 680.62 724.83 32.62 o 8 8 0 5774.27 6131.58 140.95 o 10 8 0 1521.57 1578.77 69.13 o 12 8 0 8286.96 8305.40 132.58 o 14 8 0 3738.91 3542.46 105.12 o 16 8 0 281.06 296.61 33.04 o 18 8 0 905.29 972.78 60.43 o 20 8 0 90.55 100.04 31.51 o 22 8 0 3.21 89.20 54.30 o 24 8 0 0.29 49.18 38.79 o 1 9 0 8.93 40.26 9.60 o 3 9 0 11214.27 11261.84 261.74 o 5 9 0 11771.86 11526.01 237.89 o 7 9 0 2676.20 2833.00 63.96 o 9 9 0 853.92 801.50 51.39 o 11 9 0 0.10 29.82 11.88 o 13 9 0 80.32 58.77 12.87 o 15 9 0 23.49 22.46 17.65 o 17 9 0 25.19 60.48 15.94 o 19 9 0 1233.52 1195.34 103.87 o 21 9 0 2338.38 2565.32 206.55 o 23 9 0 1238.48 1092.47 183.77 o 0 10 0 4678.64 4242.15 105.91 o 2 10 0 1722.38 1747.84 36.98 o 4 10 0 3078.33 2925.63 68.80 o 6 10 0 2955.77 3248.22 72.50 o 8 10 0 78.20 109.06 19.81 o 10 10 0 147.83 220.47 27.80 o 12 10 0 2272.81 2210.25 85.96 o 14 10 0 8149.43 8068.88 173.51 o 16 10 0 1116.79 1025.78 57.60 o 18 10 0 818.94 753.16 44.77 o 20 10 0 60.15 148.14 43.63 o 22 10 0 390.54 366.18 75.64 o 1 11 0 229.60 201.85 22.98 o 3 11 0 13.66 58.25 12.56 o 5 11 0 308.22 282.67 35.95 o 7 11 0 1076.05 1005.73 57.91 o 9 11 0 3.44 17.69 16.89 o 11 11 0 12.62 35.97 22.84 o 13 11 0 57.21 99.68 23.47 o 15 11 0 0.81 44.83 20.11 o 17 11 0 661.47 624.96 72.93 o 19 11 0 114.74 206.79 49.06 o 21 11 0 168.31 229.34 60.41 o 0 12 0 123.94 99.14 26.17 o 2 12 0 1183.88 1183.87 56.53 o 4 12 0 433.59 549.14 58.49 o 6 12 0 614.81 639.44 65.61 o 8 12 0 884.89 1018.08 84.10 o 10 12 0 1782.21 1735.55 72.12 o 12 12 0 117.11 116.97 22.15 o 14 12 0 56.68 65.92 26.38 o 16 12 0 158.05 197.78 33.10 o 18 12 0 406.48 284.30 46.22 o 20 12 0 52.67 62.92 35.57 o 22 12 0 0.92 98.65 46.90 o 1 13 0 848.35 842.36 104.35 o 3 13 0 206.27 196.46 32.95 o 5 13 0 746.45 824.79 84.77 o 7 13 0 3728.93 3659.40 81.83 o 9 13 0 5712.02 5343.40 253.79 o 11 13 0 3878.32 3889.99 90.68 o 13 13 0 896.19 914.17 115.34 o 15 13 0 1753.09 1843.13 116.62 o 17 13 0 517.40 449.09 61.17 o 19 13 0 721.88 852.76 143.97 o 21 13 0 846.47 607.90 120.52 o 0 14 0 4637.47 4152.07 150.70 o 2 14 0 653.87 630.01 91.87 o 4 14 0 121.60 100.82 17.79 o 6 14 0 1553.20 1597.88 99.01 o 8 14 0 385.42 352.94 33.43 o 10 14 0 142.57 238.68 49.65 o 12 14 0 0.28 75.35 28.11 o 14 14 0 5056.21 5291.28 123.06 o 16 14 0 2815.70 3201.94 202.38 o 18 14 0 12.61 10.29 20.36 o 20 14 0 95.06 146.02 51.42 o 1 15 0 10.77 24.13 20.19 o 3 15 0 1951.78 1780.36 126.85 o 5 15 0 711.15 599.50 77.08 o 7 15 0 1528.35 1475.50 52.44 o 9 15 0 30.09 55.35 21.18 o 11 15 0 111.75 190.09 29.57 o 13 15 0 270.76 348.33 54.30 o 15 15 0 87.87 113.87 37.17 o 17 15 0 994.98 895.27 119.48 o 19 15 0 666.88 894.81 158.92 o 0 16 0 191.39 126.99 37.81 o 2 16 0 444.69 488.02 58.71 o 4 16 0 206.41 290.81 45.43 o 6 16 0 1490.88 1597.68 176.00 o 8 16 0 83.89 120.73 38.42 o 10 16 0 2148.70 2286.42 172.01 o 12 16 0 1228.78 1410.04 127.81 o 14 16 0 567.28 555.95 72.91 o 16 16 0 12.97 73.39 39.14 o 18 16 0 44.80 74.06 24.72 o 1 17 0 708.30 651.53 63.52 o 3 17 0 2408.35 2049.75 60.37 o 5 17 0 710.50 648.16 73.72 o 7 17 0 0.84 50.58 53.23 o 9 17 0 0.07 56.91 31.65 o 11 17 0 152.54 165.01 32.34 o 13 17 0 15.95 49.36 33.88 o 15 17 0 38.99 37.36 31.16 o 17 17 0 693.28 590.03 84.76 o 0 18 0 3658.26 3376.78 99.45 o 2 18 0 1125.13 1039.72 83.23 o 4 18 0 292.92 190.85 33.46 o 6 18 0 307.81 280.51 44.10 o 8 18 0 336.13 338.17 50.07 o 10 18 0 1537.88 1571.59 184.29 o 12 18 0 349.15 418.62 92.21 o 14 18 0 97.05 168.49 45.05 o 1 19 0 143.13 94.49 30.59 o 3 19 0 7.46 52.17 32.98 o 5 19 0 165.16 279.92 53.21 o 7 19 0 1190.65 1110.07 158.94 o 9 19 0 814.44 868.38 107.41 o 11 19 0 200.23 265.80 46.00 o 13 19 0 45.60 84.85 42.67 o 0 20 0 2837.46 2763.51 219.74 o 2 20 0 230.92 252.82 47.91 o 4 20 0 1.38 14.10 32.31 o 6 20 0 0.37 28.19 34.53 o 8 20 0 20.34 67.25 29.84 o 10 20 0 254.88 351.16 56.38 o 1 21 0 6.38 26.38 37.60 o 3 21 0 84.41 120.22 52.69 o 5 21 0 1484.39 1355.50 189.30 o 7 21 0 1849.69 1920.59 149.00 o 9 21 0 308.44 309.49 78.49 o 0 22 0 29.49 61.87 50.96 o 2 22 0 363.92 387.17 95.87 o 4 22 0 154.75 220.48 61.06 o -27 1 1 7.82 37.58 34.17 o -25 1 1 146.88 152.15 33.29 o -23 1 1 789.39 757.42 74.06 o -21 1 1 1214.12 1390.74 128.06 o -19 1 1 2472.15 2580.04 146.70 o -17 1 1 2174.21 2434.13 112.15 o -15 1 1 469.11 491.81 58.34 o -13 1 1 464.54 534.22 70.22 o -11 1 1 256.23 288.51 20.77 o -9 1 1 6679.22 6451.30 71.57 o -7 1 1 163.95 193.41 16.01 o -5 1 1 565.43 552.36 16.84 o -3 1 1 2422.21 2237.14 31.10 o -1 1 1 603.56 592.93 14.37 o 1 1 1 492.10 460.97 13.82 o 3 1 1 1858.61 1737.86 38.63 o 5 1 1 5107.58 5368.66 41.32 o 7 1 1 1181.56 1212.85 30.53 o 9 1 1 6846.23 6760.13 77.38 o 11 1 1 4338.79 4048.49 150.00 o 13 1 1 3.76 30.45 15.10 o 15 1 1 56.26 46.83 27.83 o 17 1 1 11.42 43.29 23.51 o 19 1 1 247.35 352.38 78.93 o 21 1 1 611.68 647.27 100.31 o 23 1 1 1132.06 1094.28 150.66 o 25 1 1 0.37 44.52 34.72 o -26 2 1 2024.02 2161.30 278.30 o -24 2 1 660.66 748.40 95.45 o -22 2 1 2.19 34.41 31.41 o -20 2 1 1948.77 2147.83 191.22 o -18 2 1 126.55 140.27 25.87 o -16 2 1 1984.29 1865.83 87.09 o -14 2 1 14.74 16.87 9.77 o -12 2 1 1692.21 1598.45 25.59 o -10 2 1 7950.81 8042.38 129.11 o -8 2 1 8228.72 8177.00 71.97 o -6 2 1 144.00 217.88 19.75 o -4 2 1 14.47 22.11 6.17 o -2 2 1 39763.65 39389.38 377.04 o 0 2 1 2185.92 2108.61 38.28 o 2 2 1 4104.31 3679.77 28.32 o 4 2 1 51501.66 50306.55 583.27 o 6 2 1 2947.93 2698.69 25.86 o 8 2 1 53.61 40.41 6.21 o 10 2 1 6513.73 6569.71 86.00 o 12 2 1 4854.54 5431.71 104.72 o 14 2 1 1338.33 1245.70 127.94 o 16 2 1 394.26 506.43 69.21 o 18 2 1 1301.68 1295.20 106.16 o 20 2 1 960.56 971.53 112.16 o 22 2 1 60.93 80.11 30.53 o 24 2 1 3.68 88.18 26.93 o -25 3 1 31.16 98.23 26.48 o -23 3 1 2984.70 3175.97 192.01 o -21 3 1 2498.29 2442.25 197.97 o -19 3 1 1.49 39.60 25.05 o -17 3 1 23.86 79.55 26.35 o -15 3 1 860.28 866.76 47.63 o -13 3 1 2941.42 3459.17 64.65 o -11 3 1 134.42 179.62 13.94 o -9 3 1 12071.78 12371.70 120.57 o -7 3 1 1209.41 1216.90 30.68 o -5 3 1 877.81 813.09 22.87 o -3 3 1 11726.99 11094.38 74.74 o -1 3 1 28470.42 25131.05 988.30 o 1 3 1 49.31 64.17 13.53 o 3 3 1 25077.08 23021.86 725.25 o 5 3 1 11132.08 10854.58 97.07 o 7 3 1 1083.27 1117.49 29.29 o 9 3 1 179.51 198.00 17.16 o 11 3 1 5661.48 5766.70 93.09 o 13 3 1 1034.82 1022.78 52.29 o 15 3 1 990.99 1248.56 97.01 o 17 3 1 71.84 106.36 21.43 o 19 3 1 45.43 117.32 29.23 o 21 3 1 22.46 61.60 28.29 o 23 3 1 1258.55 1114.36 170.02 o 25 3 1 1485.54 965.87 186.02 o -26 4 1 21.47 51.53 29.38 o -24 4 1 1050.31 1000.92 134.05 o -22 4 1 541.61 449.80 87.91 o -20 4 1 203.49 160.83 49.71 o -18 4 1 1645.33 1963.69 155.22 o -16 4 1 51.68 76.50 14.48 o -14 4 1 788.77 699.33 36.24 o -12 4 1 995.33 1277.94 59.80 o -10 4 1 435.39 585.33 30.05 o -8 4 1 5249.98 5193.64 58.36 o -6 4 1 438.24 509.12 19.26 o -4 4 1 16021.90 15444.21 165.75 o -2 4 1 94.19 94.32 11.48 o 0 4 1 750.89 641.35 19.87 o 2 4 1 3108.21 2756.32 37.54 o 4 4 1 2841.52 2411.14 50.39 o 6 4 1 2985.25 3173.20 37.90 o 8 4 1 51.08 43.12 9.76 o 10 4 1 641.20 708.08 34.49 o 12 4 1 76.72 57.60 8.84 o 14 4 1 161.28 222.69 24.81 o 16 4 1 1001.26 1218.92 84.36 o 18 4 1 214.00 195.41 30.04 o 20 4 1 61.13 41.19 28.97 o 22 4 1 63.14 83.29 28.36 o 24 4 1 0.31 42.60 16.27 o -25 5 1 58.74 64.40 30.52 o -23 5 1 901.02 783.66 118.38 o -21 5 1 1051.50 1086.06 92.21 o -19 5 1 232.04 235.15 55.82 o -17 5 1 2934.44 2911.98 83.25 o -15 5 1 72.75 82.49 20.71 o -13 5 1 1306.93 1350.15 62.76 o -11 5 1 1161.67 1162.79 34.61 o -9 5 1 10337.07 11169.51 120.42 o -7 5 1 227.82 282.67 21.96 o -5 5 1 11127.82 11362.84 85.41 o -3 5 1 4393.17 4285.77 40.20 o -1 5 1 3809.93 3317.76 82.28 o 1 5 1 3.40 18.69 8.42 o 3 5 1 1395.56 1251.85 41.19 o 5 5 1 2227.45 2291.80 32.09 o 7 5 1 8.29 23.20 6.99 o 9 5 1 671.55 689.02 24.05 o 11 5 1 2147.61 2245.56 84.23 o 13 5 1 783.82 672.98 57.68 o 15 5 1 700.82 704.31 49.16 o 17 5 1 49.55 44.76 21.16 o 19 5 1 1236.80 1450.10 85.89 o 21 5 1 121.70 140.46 37.30 o 23 5 1 157.04 126.54 38.52 o -26 6 1 1.78 51.42 23.26 o -24 6 1 215.05 178.20 40.82 o -22 6 1 600.80 639.80 77.49 o -20 6 1 666.38 778.38 77.40 o -18 6 1 127.32 90.50 20.58 o -16 6 1 14.84 18.87 9.91 o -14 6 1 5535.26 5509.24 121.46 o -12 6 1 13086.80 13408.17 192.55 o -10 6 1 24267.05 26827.96 225.15 o -8 6 1 7558.13 7549.78 84.41 o -6 6 1 12.85 28.89 7.11 o -4 6 1 168.82 228.54 21.67 o -2 6 1 3224.73 2946.97 43.57 o 0 6 1 6657.42 6201.15 68.16 o 2 6 1 8310.08 7684.87 68.53 o 4 6 1 7312.73 6728.00 81.22 o 6 6 1 1769.94 1690.98 43.31 o 8 6 1 1117.06 1032.51 38.45 o 10 6 1 102.97 118.35 11.87 o 12 6 1 6991.35 7215.85 146.32 o 14 6 1 7457.60 7563.56 214.01 o 16 6 1 3226.55 3289.39 102.35 o 18 6 1 14.36 28.84 26.84 o 20 6 1 0.12 72.79 21.57 o 22 6 1 587.58 529.04 80.38 o 24 6 1 34.23 76.07 41.49 o -25 7 1 2.40 62.11 16.97 o -23 7 1 2058.51 1876.08 179.30 o -21 7 1 3034.43 3301.43 179.93 o -19 7 1 873.33 821.66 95.93 o -17 7 1 10982.13 10580.28 419.84 o -15 7 1 4981.43 4667.03 163.61 o -13 7 1 5.50 30.39 8.31 o -11 7 1 68.45 64.58 8.60 o -9 7 1 4264.95 4234.27 66.36 o -7 7 1 3089.25 2936.78 54.25 o -5 7 1 1159.98 829.01 25.55 o -3 7 1 4805.45 4819.85 66.68 o -1 7 1 7156.60 7076.69 109.38 o 1 7 1 1698.25 1501.72 36.89 o 3 7 1 2320.26 2184.04 64.59 o 5 7 1 5186.72 5667.74 82.49 o 7 7 1 1544.58 1330.61 33.14 o 9 7 1 2939.88 2860.42 75.55 o 11 7 1 4080.40 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