#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233174.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_2233174_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Ooi, Chin Wei' 'Chandrakantha, B.' 'Isloor, Arun M.' 'Shetty, Prakash' _publ_section_title ; 4-(4-Bromophenyl)-1-(2,6-difluorobenzyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione ; _journal_coeditor_code HB6551 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o89 _journal_volume 68 _journal_year 2012 _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 102.955 _cell_angle_gamma 90.000 _cell_length_a 17.6694 _cell_length_b 15.5299 _cell_length_c 18.0855 _exptl_crystal_F_000 2224.00 _reflns_d_resolution_high 0.7087 _[local]_cod_data_source_file hb6551Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_ach1n_0m in C2/c (RT)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.68 _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 59147.94 58508.34 2069.00 o 4 0 0 8113.02 8302.90 209.13 o 6 0 0 6933.61 8041.77 205.47 o 8 0 0 2801.72 4038.06 111.96 o 10 0 0 4970.18 5092.39 140.74 o 12 0 0 827.04 711.98 45.51 o 14 0 0 196.45 170.21 63.01 o 16 0 0 145.92 203.56 36.49 o 18 0 0 154.45 142.84 39.62 o 20 0 0 341.78 350.30 82.19 o 22 0 0 176.14 147.04 42.73 o 24 0 0 1159.80 1288.45 138.51 o 1 1 0 1942.25 1454.64 30.95 o 3 1 0 109926.27 110598.51 2224.40 o 5 1 0 174.90 209.83 11.73 o 7 1 0 28464.96 29142.63 589.15 o 9 1 0 38.73 34.46 15.77 o 11 1 0 1523.79 1425.79 52.04 o 13 1 0 1193.52 1319.85 45.55 o 15 1 0 14.35 32.11 24.96 o 17 1 0 48.77 54.99 23.62 o 19 1 0 695.12 785.70 36.88 o 21 1 0 203.34 218.11 31.84 o 23 1 0 25.18 21.58 71.16 o 0 2 0 46835.68 48988.11 1235.03 o 2 2 0 371.60 308.88 20.82 o 4 2 0 5395.28 5302.84 91.52 o 6 2 0 26027.39 28248.41 569.94 o 8 2 0 785.21 740.07 42.55 o 10 2 0 2319.35 2396.69 47.24 o 12 2 0 36.25 58.25 20.80 o 14 2 0 53.29 47.48 21.45 o 16 2 0 487.31 480.68 37.07 o 18 2 0 456.87 443.87 29.25 o 20 2 0 5.06 37.90 28.63 o 22 2 0 4.64 46.71 30.36 o 24 2 0 232.89 299.41 126.04 o 1 3 0 597.75 548.32 11.54 o 3 3 0 97.71 62.58 6.97 o 5 3 0 12194.92 12590.91 223.41 o 9 3 0 693.25 656.10 23.57 o 11 3 0 327.04 381.95 20.19 o 13 3 0 2627.47 2491.46 53.11 o 15 3 0 537.33 480.76 31.17 o 17 3 0 0.09 -1.73 28.87 o 19 3 0 377.31 386.87 29.15 o 21 3 0 5.64 16.72 29.55 o 23 3 0 6.87 -38.67 71.35 o 0 4 0 128.91 159.12 16.24 o 2 4 0 7971.86 8589.32 146.80 o 4 4 0 4753.83 4785.32 78.69 o 6 4 0 16175.84 15846.11 281.32 o 8 4 0 5189.04 5485.95 203.43 o 10 4 0 193.87 195.58 17.94 o 12 4 0 2.30 4.54 15.85 o 14 4 0 680.50 591.20 31.81 o 16 4 0 136.61 169.33 29.73 o 18 4 0 28.14 -4.14 31.19 o 20 4 0 451.61 481.64 31.83 o 22 4 0 0.06 39.37 40.13 o 1 5 0 49.53 71.44 15.54 o 3 5 0 1935.15 1853.01 41.79 o 5 5 0 42.42 18.99 7.82 o 7 5 0 13001.69 13169.82 271.56 o 9 5 0 8589.97 8589.09 136.61 o 11 5 0 154.75 105.41 18.02 o 13 5 0 3219.46 3111.28 69.67 o 15 5 0 151.27 127.52 28.52 o 17 5 0 38.91 9.45 29.37 o 19 5 0 432.94 462.37 37.99 o 21 5 0 9.89 13.98 29.41 o 23 5 0 16.29 -96.22 104.15 o 0 6 0 21442.03 21760.54 608.88 o 2 6 0 11932.97 12925.58 252.28 o 4 6 0 11900.25 12878.08 267.60 o 6 6 0 1927.29 2214.06 55.20 o 8 6 0 1716.08 1429.21 32.78 o 10 6 0 37.76 37.79 16.00 o 12 6 0 12901.04 12857.53 203.01 o 14 6 0 570.42 600.26 34.07 o 16 6 0 633.82 612.59 36.34 o 18 6 0 191.93 153.79 33.53 o 20 6 0 121.30 113.52 45.48 o 22 6 0 224.78 297.09 112.38 o 1 7 0 180.86 215.66 11.41 o 3 7 0 6401.13 5680.79 122.53 o 5 7 0 13978.12 13457.86 280.65 o 7 7 0 1022.00 1133.71 44.28 o 9 7 0 4190.18 4261.60 73.38 o 11 7 0 3342.18 3411.58 63.81 o 13 7 0 791.73 788.04 44.06 o 15 7 0 241.62 260.24 39.36 o 17 7 0 13.58 0.03 30.98 o 19 7 0 308.69 315.52 42.16 o 21 7 0 278.83 264.71 72.11 o 0 8 0 10487.51 10870.56 213.89 o 2 8 0 17559.51 17278.86 306.70 o 4 8 0 1242.00 1168.79 38.95 o 6 8 0 2099.69 1822.64 96.54 o 8 8 0 246.93 254.63 20.99 o 10 8 0 247.54 259.08 19.92 o 12 8 0 12591.92 12504.12 222.06 o 14 8 0 35.98 68.75 28.03 o 16 8 0 146.19 196.55 46.66 o 18 8 0 694.52 627.76 44.58 o 20 8 0 281.44 305.17 43.30 o 22 8 0 124.05 239.37 76.77 o 1 9 0 1292.29 1265.37 34.97 o 3 9 0 640.43 596.53 24.22 o 5 9 0 6942.01 6725.78 121.05 o 7 9 0 948.24 930.42 30.31 o 9 9 0 3746.11 3645.14 74.94 o 11 9 0 274.51 228.20 26.64 o 13 9 0 273.64 225.82 29.53 o 15 9 0 129.30 123.96 37.37 o 17 9 0 12.48 -12.97 45.41 o 19 9 0 186.69 97.76 41.34 o 21 9 0 10.22 72.54 72.70 o 0 10 0 1774.31 1611.71 60.91 o 2 10 0 3290.10 2849.72 61.53 o 4 10 0 2923.98 2726.76 83.15 o 6 10 0 37.98 56.92 14.44 o 8 10 0 933.88 974.27 39.24 o 10 10 0 2187.00 2345.09 90.67 o 12 10 0 1760.66 1617.49 56.62 o 14 10 0 81.00 97.74 33.01 o 16 10 0 434.22 439.01 44.58 o 18 10 0 71.24 85.76 40.27 o 20 10 0 1.26 -35.29 69.30 o 1 11 0 250.29 263.85 22.70 o 3 11 0 2330.90 2154.01 53.71 o 5 11 0 208.91 183.29 17.15 o 7 11 0 1708.52 1863.10 63.62 o 9 11 0 287.42 295.09 27.40 o 11 11 0 202.97 183.53 32.29 o 13 11 0 16.58 -0.37 33.55 o 15 11 0 111.95 174.14 50.13 o 17 11 0 20.57 -39.30 39.30 o 19 11 0 3.90 -66.46 66.46 o 0 12 0 1700.86 1754.33 71.48 o 2 12 0 421.01 355.62 22.06 o 4 12 0 2.78 10.41 18.57 o 6 12 0 836.71 937.17 27.54 o 8 12 0 462.77 456.13 33.70 o 10 12 0 31.33 53.52 32.24 o 12 12 0 0.65 -10.63 32.91 o 14 12 0 138.50 153.60 37.51 o 16 12 0 2.22 -34.68 37.83 o 18 12 0 126.94 122.35 42.64 o 20 12 0 4.50 108.55 82.68 o 1 13 0 5281.97 5232.29 106.25 o 3 13 0 2732.44 2701.32 60.90 o 5 13 0 209.10 190.05 26.06 o 7 13 0 212.50 210.57 27.23 o 9 13 0 518.15 458.28 37.81 o 11 13 0 0.70 21.31 34.13 o 13 13 0 231.79 215.05 39.45 o 15 13 0 4.10 -38.26 38.26 o 17 13 0 0.44 -11.18 41.10 o 19 13 0 187.06 4.26 72.98 o 0 14 0 5537.27 5874.12 167.35 o 2 14 0 39.08 1.36 26.82 o 4 14 0 687.98 758.37 34.07 o 6 14 0 26.67 56.41 27.07 o 8 14 0 1.96 -32.34 32.34 o 10 14 0 41.84 -3.20 34.95 o 12 14 0 5.49 4.69 37.20 o 14 14 0 6.61 69.94 40.86 o 16 14 0 0.39 -11.84 41.78 o 18 14 0 5.15 51.07 72.94 o 1 15 0 16.32 98.21 35.20 o 3 15 0 26.49 35.10 34.07 o 5 15 0 514.67 512.95 33.26 o 7 15 0 302.30 393.53 37.51 o 9 15 0 79.89 78.34 35.93 o 11 15 0 13.00 69.88 37.94 o 13 15 0 17.61 -4.85 39.31 o 15 15 0 44.41 40.44 48.48 o 17 15 0 7.30 76.01 73.41 o 0 16 0 2996.26 3391.59 167.76 o 2 16 0 876.32 938.99 77.65 o 4 16 0 282.53 249.41 41.84 o 6 16 0 169.70 147.82 57.89 o 8 16 0 174.69 191.13 38.82 o 10 16 0 66.18 86.21 38.64 o 12 16 0 1.58 41.57 39.56 o 14 16 0 75.47 125.85 42.89 o 16 16 0 61.45 5.37 71.43 o 1 17 0 210.97 203.46 52.47 o 3 17 0 632.20 640.71 79.28 o 5 17 0 175.13 136.42 81.63 o 7 17 0 238.78 323.51 63.47 o 9 17 0 44.30 28.75 60.15 o 11 17 0 0.97 15.87 41.92 o 13 17 0 6.17 86.31 44.63 o 15 17 0 10.03 -6.11 115.70 o 0 18 0 695.09 566.83 90.34 o 2 18 0 314.64 224.98 58.99 o 4 18 0 149.18 103.18 87.13 o 6 18 0 49.59 123.92 89.67 o 8 18 0 20.19 -56.26 92.58 o 10 18 0 48.97 107.87 67.87 o 12 18 0 19.76 -110.57 136.94 o 1 19 0 9.44 1.63 88.72 o 3 19 0 93.35 215.13 91.83 o 5 19 0 32.21 65.22 92.61 o 7 19 0 58.69 141.28 102.86 o 9 19 0 8.16 25.25 101.23 o 11 19 0 135.99 97.51 104.50 o 0 20 0 92.28 21.12 88.38 o 2 20 0 9.96 -21.65 90.53 o 4 20 0 67.66 22.66 96.14 o 6 20 0 0.20 43.50 100.45 o 8 20 0 30.63 84.78 105.68 o 1 21 0 2.34 -11.72 102.18 o 3 21 0 4.88 4.50 98.99 o 5 21 0 0.10 -58.09 102.54 o -23 1 1 4.84 -68.93 68.93 o -21 1 1 85.07 100.88 27.49 o -19 1 1 197.06 232.86 40.32 o -17 1 1 123.40 151.32 27.66 o -15 1 1 1506.73 1629.35 47.20 o -13 1 1 1067.32 1160.26 48.17 o -11 1 1 612.84 671.09 22.98 o -9 1 1 75.39 111.22 13.38 o -7 1 1 22095.88 23332.01 573.18 o -5 1 1 187964.16 195003.25 3252.93 o -3 1 1 4031.99 4129.47 71.40 o -1 1 1 3593.54 3448.93 87.94 o 3 1 1 6146.46 6439.99 115.07 o 5 1 1 1611.88 1615.95 35.41 o 7 1 1 736.84 852.22 49.74 o 9 1 1 10749.41 10961.25 199.62 o 11 1 1 1392.73 1665.60 47.85 o 13 1 1 2612.30 2462.63 63.81 o 15 1 1 715.83 709.91 38.20 o 17 1 1 1445.00 1387.22 48.77 o 19 1 1 28.58 56.61 29.15 o 21 1 1 2.06 21.46 30.53 o 23 1 1 0.57 37.60 43.95 o -24 2 1 1207.98 1394.00 102.52 o -22 2 1 0.89 23.19 73.40 o -20 2 1 41.08 39.37 27.11 o -18 2 1 466.09 445.73 27.40 o -16 2 1 79.82 102.66 27.26 o -14 2 1 4721.10 4609.77 82.72 o -12 2 1 4132.29 3948.64 70.08 o -10 2 1 6948.59 7082.63 114.40 o -8 2 1 4589.96 4972.93 88.87 o -6 2 1 4837.08 5384.02 113.35 o -4 2 1 126447.83 130192.55 1977.34 o -2 2 1 40452.32 42434.37 816.31 o 0 2 1 8443.35 7731.59 157.42 o 2 2 1 7168.08 7406.79 152.13 o 4 2 1 35051.44 37460.31 752.81 o 6 2 1 287.04 266.75 16.84 o 8 2 1 5596.92 5919.39 111.69 o 10 2 1 7591.56 7088.14 134.44 o 12 2 1 47.36 53.21 23.04 o 14 2 1 1260.11 1322.83 39.93 o 16 2 1 60.10 66.53 25.65 o 18 2 1 9.88 13.53 31.37 o 20 2 1 315.08 316.99 36.56 o 22 2 1 437.31 509.96 36.24 o -23 3 1 12.85 112.50 74.26 o -21 3 1 399.81 386.39 71.89 o -19 3 1 137.38 183.75 27.29 o -17 3 1 98.82 81.56 29.28 o -15 3 1 1938.75 1683.45 50.23 o -13 3 1 138.39 245.96 20.65 o -11 3 1 13407.57 13969.51 217.40 o -9 3 1 1504.28 1614.10 36.64 o -7 3 1 6012.78 6970.05 121.32 o -5 3 1 22450.54 22164.42 348.86 o -3 3 1 32263.25 32551.53 495.26 o -1 3 1 621.53 517.64 11.40 o 1 3 1 3848.25 4709.54 73.04 o 3 3 1 54855.21 56010.12 942.24 o 5 3 1 7279.21 7606.46 130.91 o 7 3 1 16587.78 15881.90 719.36 o 9 3 1 8542.55 8462.27 134.60 o 11 3 1 1491.53 1434.90 46.13 o 13 3 1 269.60 267.05 26.25 o 15 3 1 817.04 862.42 33.41 o 17 3 1 97.66 112.81 31.66 o 19 3 1 172.71 188.67 35.27 o 21 3 1 57.98 80.63 51.88 o 23 3 1 51.67 3.93 40.79 o -24 4 1 5.55 -79.45 79.45 o -22 4 1 94.46 -17.68 71.97 o -20 4 1 167.92 212.48 28.36 o -18 4 1 364.52 397.68 45.40 o -16 4 1 0.69 35.91 26.69 o -14 4 1 6060.11 5949.56 113.93 o -12 4 1 1438.80 1626.51 46.98 o -10 4 1 2658.48 2887.34 53.17 o -8 4 1 411.73 333.60 16.78 o -6 4 1 1618.36 1694.16 30.32 o -4 4 1 922.71 1102.20 49.59 o -2 4 1 15552.53 16514.79 243.91 o 0 4 1 19513.10 19473.05 329.19 o 2 4 1 46035.76 45859.95 693.24 o 4 4 1 26644.62 27876.92 470.08 o 6 4 1 102.30 62.10 10.69 o 8 4 1 13850.26 13902.19 237.87 o 10 4 1 3781.02 3688.04 82.31 o 12 4 1 197.05 226.24 25.22 o 14 4 1 970.92 963.25 32.67 o 16 4 1 2.54 -3.22 36.26 o 18 4 1 133.19 94.85 40.15 o 20 4 1 218.94 254.56 38.25 o 22 4 1 11.39 2.05 32.78 o -23 5 1 0.80 25.25 73.32 o -21 5 1 61.11 88.51 68.41 o -19 5 1 248.87 261.53 49.62 o -17 5 1 884.26 1009.68 41.68 o -15 5 1 77.89 82.03 27.94 o -13 5 1 5395.99 5366.22 103.86 o -11 5 1 243.10 268.22 19.15 o -9 5 1 3959.72 4755.18 79.41 o -7 5 1 3773.26 3133.26 91.86 o -5 5 1 3764.23 3659.50 61.01 o -1 5 1 1205.85 1314.50 25.26 o 1 5 1 39066.56 38860.22 653.78 o 3 5 1 3772.71 3335.90 54.44 o 5 5 1 30351.93 31693.29 481.77 o 7 5 1 12012.85 13256.45 205.11 o 9 5 1 3116.33 3161.88 57.62 o 11 5 1 134.69 154.59 28.35 o 13 5 1 1136.44 1077.94 34.93 o 15 5 1 1330.88 1337.66 74.10 o 17 5 1 69.41 128.51 32.67 o 19 5 1 359.99 428.79 38.62 o 21 5 1 141.92 167.85 43.47 o 23 5 1 70.85 117.13 111.71 o -22 6 1 207.51 198.90 109.74 o -20 6 1 22.36 43.89 32.47 o -18 6 1 6.07 -30.95 30.95 o -16 6 1 18.34 5.16 27.70 o -14 6 1 247.14 303.66 27.50 o -12 6 1 2393.57 2161.92 53.83 o -10 6 1 6869.21 6724.59 109.53 o -8 6 1 8.96 -3.31 12.60 o -6 6 1 6371.69 6134.21 109.67 o -4 6 1 6995.53 7695.99 153.06 o -2 6 1 28972.59 29112.38 490.86 o 0 6 1 28235.09 27737.84 467.40 o 2 6 1 2823.14 2999.05 63.02 o 4 6 1 75.88 114.77 9.86 o 6 6 1 475.98 559.51 18.00 o 8 6 1 13666.68 14499.88 224.78 o 10 6 1 1155.02 1216.41 71.36 o 12 6 1 1012.18 1065.71 33.83 o 14 6 1 565.41 534.38 33.06 o 16 6 1 126.94 106.25 31.34 o 18 6 1 3.03 49.16 34.19 o 20 6 1 44.76 60.45 40.19 o 22 6 1 0.86 5.76 46.77 o -23 7 1 66.95 46.20 110.43 o -21 7 1 0.79 21.55 68.86 o -19 7 1 1.81 -14.84 32.59 o -17 7 1 70.09 72.03 30.68 o -15 7 1 43.00 13.06 26.85 o -13 7 1 1400.43 1328.18 46.69 o -11 7 1 2039.27 1806.21 48.67 o -9 7 1 6794.08 7099.96 129.27 o -7 7 1 2383.63 2319.23 44.72 o -5 7 1 754.75 856.05 28.68 o -3 7 1 1880.53 1695.69 32.77 o -1 7 1 2187.18 2147.13 37.53 o 1 7 1 1236.09 1148.56 28.15 o 3 7 1 5338.15 5508.92 98.58 o 5 7 1 5591.10 5518.02 89.63 o 7 7 1 12375.16 12345.41 213.22 o 9 7 1 4.36 -16.28 17.26 o 11 7 1 1230.19 1216.55 47.61 o 13 7 1 541.28 506.65 31.98 o 15 7 1 416.37 436.94 34.24 o 17 7 1 4.49 1.75 32.13 o 19 7 1 12.35 -38.13 38.13 o 21 7 1 97.65 85.56 43.68 o -22 8 1 175.36 58.56 108.63 o -20 8 1 173.18 266.40 72.15 o -18 8 1 57.24 25.76 32.46 o -16 8 1 192.31 236.56 32.09 o -14 8 1 1118.09 1083.75 40.98 o -12 8 1 518.37 600.94 30.71 o -10 8 1 916.38 779.48 32.35 o -8 8 1 82.19 117.36 17.15 o -6 8 1 1270.94 1355.25 35.01 o -4 8 1 3001.10 3006.52 58.63 o -2 8 1 32.54 25.54 10.61 o 0 8 1 14852.50 14797.12 227.75 o 2 8 1 663.60 689.33 22.88 o 4 8 1 1490.93 1649.94 34.40 o 6 8 1 0.13 -13.34 13.34 o 8 8 1 1587.09 1694.23 58.75 o 10 8 1 12.01 19.71 17.45 o 12 8 1 123.30 77.34 26.11 o 14 8 1 118.77 171.84 30.24 o 16 8 1 17.21 -35.07 35.07 o 18 8 1 96.07 72.40 39.31 o 20 8 1 1.65 12.52 52.54 o 22 8 1 5.76 55.04 73.42 o -21 9 1 0.75 120.46 73.71 o -19 9 1 22.68 -12.71 64.05 o -17 9 1 1.29 -24.45 34.50 o -15 9 1 240.58 244.41 31.34 o -13 9 1 0.44 25.92 25.95 o -11 9 1 212.33 226.02 25.80 o -9 9 1 3006.26 2862.06 62.79 o -7 9 1 31.07 70.70 18.32 o -5 9 1 1029.78 952.77 26.89 o -3 9 1 2796.96 3125.08 55.39 o -1 9 1 626.40 656.41 18.01 o 1 9 1 2633.15 2341.30 44.38 o 3 9 1 492.51 542.66 21.66 o 5 9 1 714.35 752.42 23.44 o 7 9 1 1369.05 893.88 58.33 o 9 9 1 0.77 22.30 19.76 o 11 9 1 67.61 62.15 30.91 o 13 9 1 100.71 201.95 33.60 o 15 9 1 185.64 191.82 38.77 o 17 9 1 7.36 10.51 38.23 o 19 9 1 0.81 -9.00 42.18 o 21 9 1 346.54 332.77 47.91 o -20 10 1 25.55 58.42 66.50 o -18 10 1 300.38 399.72 60.98 o -16 10 1 329.85 298.73 37.73 o -14 10 1 27.82 33.93 32.88 o -12 10 1 142.14 138.36 31.12 o -10 10 1 68.86 77.09 24.10 o -8 10 1 350.25 368.30 47.70 o -6 10 1 1237.66 1268.63 32.81 o 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