#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204666.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_2204666_Fobs loop_ _publ_author_name 'Xu, Liang-Zhong' 'Qin, Yong-Qi' 'Zhu, Chong-Yi' 'Yang, Shuang-Hua' 'Li, Kai' _publ_section_title ; 2-(2-Fluoro-5-methylbenzoyl)-N-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanethioamide ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2207 _journal_page_last o2208 _journal_volume 60 _journal_year 2004 _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 113.730 _cell_angle_gamma 90.000 _cell_length_a 23.9390 _cell_length_b 7.1430 _cell_length_c 22.0290 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7995 _[local]_cod_data_source_file dn6167Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.81 _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 4 0 0 6353.78 5853.29 227.11 o 6 0 0 40542.30 40061.43 419.70 o 8 0 0 336.18 267.99 50.19 o 10 0 0 1458.53 1422.96 76.85 o 12 0 0 991.32 823.92 71.60 o 14 0 0 5716.07 5849.77 170.98 o 16 0 0 1903.66 1787.66 110.29 o 18 0 0 402.13 423.70 116.55 o 20 0 0 1010.09 847.51 125.58 o 22 0 0 0.61 164.08 122.73 o 24 0 0 24.79 209.33 121.30 o 26 0 0 387.42 463.44 163.51 o 1 1 0 8589.24 8155.89 114.82 o 3 1 0 99103.30 93346.65 1664.07 o 5 1 0 4341.13 4762.09 68.11 o 7 1 0 2629.00 2655.91 55.35 o 9 1 0 855.44 839.11 49.51 o 11 1 0 6825.72 7006.81 112.35 o 13 1 0 609.06 609.11 59.44 o 15 1 0 678.34 763.82 55.38 o 17 1 0 2821.76 2684.00 104.99 o 19 1 0 315.49 349.96 69.79 o 21 1 0 861.95 835.29 84.72 o 23 1 0 8.37 73.61 86.42 o 25 1 0 0.08 9.46 91.23 o 27 1 0 88.23 109.84 114.04 o 0 2 0 40022.67 42624.08 538.70 o 2 2 0 249.61 126.20 32.60 o 4 2 0 2536.03 2598.41 44.60 o 6 2 0 15238.70 15431.16 255.31 o 8 2 0 4251.49 4374.74 67.23 o 10 2 0 105.97 128.03 26.45 o 12 2 0 3.71 -2.64 29.43 o 14 2 0 6.53 39.07 37.51 o 16 2 0 49.98 71.08 49.14 o 18 2 0 1000.82 1002.01 67.52 o 20 2 0 377.49 294.93 58.35 o 22 2 0 37.84 153.44 81.90 o 24 2 0 296.28 444.22 99.53 o 26 2 0 27.17 103.05 164.28 o 1 3 0 24.04 11.96 30.39 o 3 3 0 975.31 1070.10 49.59 o 5 3 0 2736.45 2833.82 70.81 o 7 3 0 66.31 68.79 30.46 o 9 3 0 4054.33 4224.74 73.95 o 11 3 0 389.20 383.59 36.63 o 13 3 0 382.92 302.73 47.49 o 15 3 0 248.98 232.65 50.89 o 17 3 0 432.95 357.81 76.52 o 19 3 0 599.55 530.37 63.72 o 21 3 0 1065.04 1079.52 97.47 o 23 3 0 104.48 -40.40 126.06 o 25 3 0 235.32 420.56 166.65 o 0 4 0 2035.37 2019.14 116.50 o 2 4 0 1305.28 1176.03 64.96 o 4 4 0 3456.84 3553.73 81.16 o 6 4 0 1.60 13.26 29.44 o 8 4 0 1322.27 1329.27 47.67 o 10 4 0 4.55 -33.94 33.94 o 12 4 0 1043.79 978.76 66.40 o 14 4 0 340.41 251.15 75.12 o 16 4 0 750.91 696.94 92.18 o 18 4 0 394.86 310.36 89.03 o 20 4 0 0.15 32.75 88.69 o 22 4 0 62.81 191.77 94.13 o 24 4 0 75.59 323.22 161.70 o 1 5 0 1021.91 959.36 57.17 o 3 5 0 12.30 20.77 44.25 o 5 5 0 10.77 101.98 62.34 o 7 5 0 504.05 494.92 66.35 o 9 5 0 169.07 117.42 60.69 o 11 5 0 231.22 149.44 81.23 o 13 5 0 266.81 590.14 361.62 o 15 5 0 41.36 -0.03 77.74 o 17 5 0 144.88 325.79 195.03 o 19 5 0 418.56 643.82 108.91 o 21 5 0 129.73 140.37 110.44 o 0 6 0 461.62 489.00 73.55 o 2 6 0 292.70 361.15 53.58 o 4 6 0 3.12 4.29 59.06 o 6 6 0 39.74 17.03 64.78 o 8 6 0 76.99 137.89 96.54 o 10 6 0 31.21 -69.03 71.20 o 12 6 0 89.64 135.36 85.14 o 14 6 0 163.69 141.08 90.68 o 16 6 0 115.12 107.24 95.01 o 18 6 0 15.60 202.82 104.09 o 20 6 0 65.08 225.98 110.07 o 1 7 0 104.50 -17.22 89.88 o 3 7 0 76.50 162.98 112.79 o 5 7 0 437.00 439.74 126.64 o 7 7 0 53.15 89.65 79.43 o 9 7 0 33.41 15.49 86.63 o 11 7 0 94.64 128.51 132.75 o 13 7 0 132.48 208.26 100.07 o 15 7 0 95.87 -38.66 118.50 o 17 7 0 22.67 89.36 144.30 o 0 8 0 22.70 -25.66 127.58 o 2 8 0 1.40 -0.98 154.91 o 4 8 0 35.16 -39.87 155.90 o 6 8 0 74.29 66.88 108.17 o 8 8 0 39.21 6.94 151.15 o 10 8 0 63.83 62.26 158.28 o 12 8 0 16.23 130.96 112.22 o -27 1 1 36.51 226.49 141.22 o -25 1 1 39.83 138.07 88.54 o -23 1 1 273.54 237.25 78.97 o -21 1 1 1161.96 1357.41 191.46 o -19 1 1 122.82 102.22 63.94 o -17 1 1 0.17 18.51 65.19 o -15 1 1 5.99 -39.48 39.48 o -13 1 1 674.52 610.00 42.16 o -11 1 1 2527.44 2731.31 62.12 o -9 1 1 307.05 369.19 30.33 o -7 1 1 7222.61 6775.61 116.75 o -5 1 1 2024.32 2054.30 39.39 o -3 1 1 2638.53 2741.94 45.61 o -1 1 1 14742.75 13732.17 160.93 o 1 1 1 28611.58 27900.33 287.16 o 3 1 1 5886.68 5647.91 71.51 o 5 1 1 8491.44 9024.29 106.85 o 7 1 1 3898.36 3597.52 67.43 o 9 1 1 31.25 14.54 29.07 o 11 1 1 928.62 933.06 47.64 o 13 1 1 18.89 45.95 35.52 o 15 1 1 18.51 64.57 54.56 o 17 1 1 268.61 197.22 61.43 o 19 1 1 43.33 144.94 71.72 o 21 1 1 0.06 135.81 79.04 o 23 1 1 80.78 155.34 107.52 o 25 1 1 15.15 141.74 107.01 o -26 2 1 2.54 64.93 142.03 o -24 2 1 86.69 264.79 102.16 o -22 2 1 91.99 130.43 98.93 o -20 2 1 690.35 681.97 64.54 o -18 2 1 236.36 124.62 52.79 o -16 2 1 17.71 6.36 46.27 o -14 2 1 239.45 260.82 45.98 o -12 2 1 4119.61 4016.26 71.98 o -10 2 1 2570.06 2783.88 68.41 o -8 2 1 12222.10 12540.53 130.15 o -6 2 1 22439.54 22910.98 300.14 o -4 2 1 31339.62 30394.42 284.19 o -2 2 1 64114.43 65632.80 589.21 o 0 2 1 190.12 104.81 25.99 o 2 2 1 4984.27 4760.30 72.54 o 4 2 1 1650.71 1668.39 37.48 o 6 2 1 210.89 200.69 23.49 o 8 2 1 195.32 183.95 31.43 o 10 2 1 903.00 1018.30 40.05 o 12 2 1 1.69 101.89 31.96 o 14 2 1 336.07 308.57 39.72 o 16 2 1 53.93 114.24 49.03 o 18 2 1 242.69 205.43 55.02 o 20 2 1 1.31 8.43 66.45 o 22 2 1 11.59 -19.63 79.32 o 24 2 1 79.61 1634.93 211.62 o 26 2 1 86.14 231.38 148.97 o -25 3 1 1.93 236.91 162.95 o -23 3 1 271.62 300.64 106.11 o -21 3 1 339.13 228.42 74.48 o -19 3 1 1008.15 1092.53 85.71 o -17 3 1 237.94 213.57 50.76 o -15 3 1 63.25 139.10 46.75 o -13 3 1 5980.44 5895.76 112.68 o -11 3 1 685.91 727.60 40.50 o -9 3 1 682.75 763.62 37.83 o -7 3 1 1210.72 1217.04 40.01 o -5 3 1 3205.80 3197.98 67.34 o -3 3 1 865.51 957.31 39.95 o -1 3 1 2420.09 2421.11 57.31 o 1 3 1 1141.43 1107.18 42.62 o 3 3 1 125.55 69.81 28.18 o 5 3 1 49.51 44.67 24.55 o 7 3 1 6318.96 6128.21 87.30 o 9 3 1 12.15 41.22 30.67 o 11 3 1 9.18 -10.95 34.26 o 13 3 1 163.23 123.63 37.53 o 15 3 1 776.43 778.20 62.58 o 17 3 1 131.96 221.00 55.26 o 19 3 1 878.46 762.69 68.17 o 21 3 1 615.68 621.88 100.09 o 23 3 1 49.99 142.79 136.51 o 25 3 1 95.16 235.76 158.38 o -24 4 1 7.90 45.54 158.95 o -22 4 1 76.70 63.97 87.12 o -20 4 1 125.09 115.97 88.38 o -18 4 1 47.98 131.82 80.71 o -16 4 1 37.71 -61.15 61.15 o -14 4 1 1748.72 1746.62 90.28 o -12 4 1 403.40 545.94 90.03 o -10 4 1 511.78 459.85 39.27 o -8 4 1 878.31 789.96 40.47 o -6 4 1 3500.82 3616.53 121.04 o -4 4 1 25.67 36.24 33.78 o -2 4 1 63.23 19.18 32.59 o 0 4 1 6453.83 6694.64 118.43 o 2 4 1 92.51 24.61 35.43 o 4 4 1 3.86 59.65 51.00 o 6 4 1 811.18 817.20 36.74 o 8 4 1 883.05 920.42 44.29 o 10 4 1 237.35 238.88 39.64 o 12 4 1 38.93 -11.89 63.20 o 14 4 1 314.87 252.49 57.57 o 16 4 1 1231.66 1241.27 159.61 o 18 4 1 42.21 60.08 83.91 o 20 4 1 34.19 181.86 99.01 o 22 4 1 21.70 -14.75 97.63 o 24 4 1 2.87 269.32 171.68 o -23 5 1 92.00 327.17 111.92 o -21 5 1 26.80 166.70 97.22 o -19 5 1 204.03 168.15 145.83 o -17 5 1 93.86 -9.07 134.23 o -15 5 1 273.23 232.04 88.79 o -13 5 1 158.01 58.38 92.26 o -11 5 1 84.06 88.66 94.26 o -9 5 1 283.86 275.85 149.24 o -7 5 1 110.31 115.91 50.64 o -5 5 1 88.32 79.25 42.01 o -3 5 1 98.85 182.26 43.25 o -1 5 1 45.65 81.02 42.05 o 1 5 1 8.54 49.18 41.30 o 3 5 1 525.35 591.30 50.58 o 5 5 1 466.46 467.59 48.50 o 7 5 1 257.61 266.15 43.23 o 9 5 1 959.07 906.06 76.26 o 11 5 1 393.00 455.92 82.62 o 13 5 1 112.52 267.43 81.18 o 15 5 1 662.35 515.10 93.79 o 17 5 1 122.07 201.86 97.45 o 19 5 1 4.82 29.16 135.80 o 21 5 1 9.33 199.88 105.12 o -20 6 1 5.51 129.74 110.10 o -18 6 1 94.82 171.70 101.17 o -16 6 1 0.24 63.26 115.27 o -14 6 1 0.08 -4.28 93.00 o -12 6 1 137.94 148.10 96.54 o -10 6 1 17.96 75.31 79.09 o -8 6 1 41.38 21.95 62.83 o -6 6 1 0.04 48.80 60.26 o -4 6 1 581.71 567.77 68.87 o -2 6 1 512.29 535.93 72.43 o 0 6 1 96.66 40.88 46.34 o 2 6 1 996.31 848.17 59.94 o 4 6 1 342.90 352.07 50.84 o 6 6 1 289.04 248.83 67.39 o 8 6 1 6.63 1.55 67.02 o 10 6 1 15.45 102.02 77.95 o 12 6 1 94.34 176.93 165.17 o 14 6 1 378.29 266.01 86.91 o 16 6 1 6.36 64.61 91.50 o 18 6 1 75.35 263.48 100.46 o -17 7 1 180.71 379.50 112.69 o -15 7 1 3.16 110.20 103.57 o -13 7 1 213.94 349.51 108.95 o -11 7 1 221.99 312.41 98.63 o -9 7 1 28.49 70.34 122.64 o -7 7 1 139.37 106.16 69.54 o -5 7 1 327.86 242.09 72.91 o -3 7 1 75.82 193.03 119.39 o -1 7 1 115.08 187.92 87.11 o 1 7 1 83.53 34.89 85.48 o 3 7 1 174.29 79.54 92.17 o 5 7 1 726.42 762.24 104.43 o 7 7 1 65.43 134.75 103.74 o 9 7 1 103.22 258.35 94.85 o 11 7 1 9.74 208.93 112.37 o 13 7 1 127.27 382.48 104.17 o 15 7 1 2.90 30.97 157.67 o -12 8 1 83.14 221.23 171.64 o -10 8 1 11.51 108.27 160.47 o -8 8 1 107.77 115.69 153.62 o -6 8 1 37.79 362.77 176.54 o -4 8 1 0.64 -35.27 102.53 o -2 8 1 41.43 -28.22 103.78 o 0 8 1 93.81 257.15 110.33 o 2 8 1 252.99 414.06 101.29 o 4 8 1 33.96 37.78 99.85 o 6 8 1 0.89 52.24 104.84 o 8 8 1 107.64 358.20 183.67 o 10 8 1 4.00 -79.19 151.35 o -28 0 2 29.01 45.25 158.48 o -26 0 2 368.15 502.61 156.95 o -24 0 2 266.52 345.84 132.04 o -22 0 2 1793.73 1584.09 131.88 o -20 0 2 169.27 137.23 79.12 o -18 0 2 2038.17 1686.65 212.47 o -16 0 2 637.10 570.77 84.29 o -14 0 2 3288.32 3202.53 124.00 o -12 0 2 5238.11 5789.48 152.75 o -10 0 2 5826.20 5798.67 103.30 o -8 0 2 259.13 307.45 32.03 o -6 0 2 3617.44 3709.83 86.51 o -4 0 2 4574.84 4360.96 158.28 o 0 0 2 11300.74 11697.00 213.32 o 2 0 2 2135.81 2028.22 65.03 o 4 0 2 10759.13 10402.59 224.64 o 6 0 2 69.53 128.15 51.71 o 8 0 2 3089.23 3008.72 125.10 o 10 0 2 10029.37 10166.17 273.88 o 12 0 2 151.61 -5.70 66.26 o 14 0 2 229.38 352.88 89.64 o 16 0 2 5787.85 5671.68 240.52 o 18 0 2 1188.32 1191.83 139.56 o 20 0 2 236.57 77.57 117.41 o 22 0 2 50.26 264.19 132.52 o 24 0 2 28.97 148.01 140.03 o 26 0 2 376.65 758.24 176.92 o -27 1 2 0.65 162.67 141.98 o -25 1 2 114.33 308.77 81.71 o -23 1 2 5.58 40.04 84.52 o -21 1 2 323.96 305.77 69.20 o -19 1 2 709.06 631.13 73.90 o -17 1 2 2652.94 2779.63 79.95 o -15 1 2 2608.39 2725.07 72.75 o -13 1 2 430.45 496.82 40.03 o -11 1 2 9467.50 9647.11 130.62 o -9 1 2 3903.66 3809.06 64.66 o -7 1 2 759.87 831.63 32.53 o -5 1 2 74393.55 76244.93 587.80 o -3 1 2 107.56 138.41 12.81 o -1 1 2 3513.33 3252.07 54.94 o 1 1 2 10613.73 10581.71 124.69 o 3 1 2 1503.68 1462.78 55.76 o 5 1 2 120.46 151.22 27.78 o 7 1 2 620.26 579.86 34.84 o 9 1 2 5589.52 5504.42 95.62 o 11 1 2 1.25 -34.36 34.36 o 13 1 2 355.91 283.60 44.05 o 15 1 2 2881.33 2993.89 105.17 o 17 1 2 190.87 211.59 75.14 o 19 1 2 1474.62 1235.29 100.34 o 21 1 2 3463.13 3628.28 161.36 o 23 1 2 14.65 87.43 84.05 o 25 1 2 147.98 127.62 129.95 o -26 2 2 1.78 122.53 114.10 o -24 2 2 35.67 15.12 98.18 o -22 2 2 208.60 270.40 78.37 o -20 2 2 677.28 654.42 65.51 o -18 2 2 89.41 156.10 50.19 o -16 2 2 7.95 26.04 45.32 o -14 2 2 480.91 535.44 48.24 o -12 2 2 52.73 6.67 27.49 o -10 2 2 1078.18 1084.69 38.49 o -8 2 2 2426.70 2418.26 47.98 o -6 2 2 10.42 15.50 20.21 o -4 2 2 9304.50 9949.52 149.56 o -2 2 2 56912.06 57730.04 503.25 o 0 2 2 591.48 550.20 31.21 o 2 2 2 1221.53 1216.94 40.65 o 4 2 2 1829.23 1918.21 50.70 o 6 2 2 204.91 224.61 25.70 o 8 2 2 1089.49 1050.66 38.72 o 10 2 2 2475.42 2436.73 57.41 o 12 2 2 0.23 -0.66 32.32 o 14 2 2 629.76 584.01 45.47 o 16 2 2 1057.32 1054.65 82.54 o 18 2 2 143.97 120.35 52.30 o 20 2 2 23.57 103.28 79.76 o 22 2 2 217.95 447.51 95.92 o 24 2 2 18.26 112.13 96.37 o -25 3 2 29.33 74.45 111.22 o -23 3 2 287.23 140.50 117.55 o -21 3 2 13.14 18.81 97.65 o -19 3 2 105.47 152.25 83.19 o -17 3 2 206.24 159.97 53.39 o -15 3 2 168.99 118.17 44.85 o -13 3 2 11.20 57.86 42.20 o -11 3 2 118.05 148.14 31.97 o -9 3 2 3293.36 3275.56 81.36 o -7 3 2 3124.51 3331.59 58.78 o -5 3 2 1163.54 1140.48 48.93 o -3 3 2 5405.35 5404.32 84.85 o -1 3 2 1455.48 1440.13 45.19 o 1 3 2 7423.14 7691.46 109.25 o 3 3 2 1168.86 1198.72 35.96 o 5 3 2 378.94 427.99 27.03 o 7 3 2 385.91 409.10 35.75 o 9 3 2 3095.44 3103.23 66.41 o 11 3 2 64.33 97.19 38.83 o 13 3 2 324.23 236.09 41.82 o 15 3 2 133.90 125.57 52.81 o 17 3 2 15.55 52.26 53.28 o 19 3 2 195.18 292.78 64.56 o 21 3 2 44.11 9.80 70.81 o 23 3 2 3.10 -118.83 128.15 o -24 4 2 5.67 438.16 169.22 o -22 4 2 23.16 38.40 91.01 o -20 4 2 77.71 49.70 83.97 o -18 4 2 325.61 395.81 71.05 o -16 4 2 0.29 -8.44 63.50 o -14 4 2 168.12 179.61 61.67 o -12 4 2 805.08 934.17 95.20 o -10 4 2 758.24 855.23 56.00 o -8 4 2 4.30 -8.43 29.51 o -6 4 2 85.65 101.41 34.02 o -4 4 2 5386.98 5403.50 96.98 o -2 4 2 415.63 489.87 57.31 o 0 4 2 4456.55 4480.38 89.63 o 2 4 2 5945.81 5898.56 105.34 o 4 4 2 2243.22 2114.25 52.92 o 6 4 2 187.99 241.80 44.33 o 8 4 2 1592.17 1698.46 62.61 o 10 4 2 304.18 370.65 45.77 o 12 4 2 2513.78 2538.45 79.59 o 14 4 2 9.11 -37.59 56.96 o 16 4 2 34.26 238.07 78.03 o 18 4 2 169.25 154.90 114.03 o 20 4 2 74.71 90.20 90.07 o 22 4 2 0.09 83.92 106.71 o -23 5 2 1.44 156.18 138.84 o -21 5 2 185.62 496.48 108.93 o -19 5 2 251.95 284.43 100.44 o -17 5 2 22.37 -13.02 77.61 o -15 5 2 238.04 355.54 87.86 o -13 5 2 9.58 89.05 149.26 o -11 5 2 119.72 -17.64 70.80 o -9 5 2 550.22 622.54 58.67 o -7 5 2 290.96 401.09 65.31 o -5 5 2 885.74 887.69 55.37 o -3 5 2 663.42 654.81 49.96 o -1 5 2 397.48 412.62 46.83 o 1 5 2 0.23 57.09 43.01 o 3 5 2 162.96 133.82 43.95 o 5 5 2 600.07 665.82 55.01 o 7 5 2 2098.97 2041.90 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