#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181259 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233771.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_2233771_Fobs loop_ _publ_author_name 'Wang, Yong' 'Zhang, Wen-ge' 'Wang, Yu-bo' 'Yu, Jing-wen' 'Zhou, Lin' _publ_section_title ; 2-(4-Methylphenyl)-5-[({[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)sulfanyl]-1,3,4-thiadiazole ; _journal_coeditor_code CV5245 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o851 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.084 _cell_angle_gamma 90.000 _cell_length_a 16.8944 _cell_length_b 4.1959 _cell_length_c 27.1065 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.7611 _cod_data_source_file cv5245Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 632.25 600.05 36.10 o 4 0 0 5234.90 4755.12 86.26 o 6 0 0 14691.74 13990.04 216.73 o 8 0 0 663.21 600.00 65.72 o 10 0 0 1868.44 2002.08 114.44 o 12 0 0 5743.13 5329.34 264.96 o 14 0 0 140.98 145.69 41.41 o 16 0 0 4631.61 4967.90 508.86 o 18 0 0 213.24 227.73 83.42 o 20 0 0 172.64 156.53 70.66 o 22 0 0 26.09 36.85 56.73 o 1 1 0 310.33 327.20 18.29 o 2 1 0 8827.68 8439.55 104.81 o 3 1 0 13658.20 14040.98 527.74 o 4 1 0 78.12 117.55 19.10 o 5 1 0 384.91 355.99 18.26 o 6 1 0 391.56 445.27 25.17 o 7 1 0 2160.99 2278.03 120.11 o 8 1 0 195.90 252.95 51.02 o 9 1 0 948.28 1142.69 95.58 o 10 1 0 264.92 315.98 50.74 o 11 1 0 142.73 203.58 44.18 o 12 1 0 201.29 201.06 36.21 o 13 1 0 982.83 959.96 104.79 o 14 1 0 34.07 21.46 14.24 o 15 1 0 700.49 729.49 104.23 o 16 1 0 1077.73 1166.16 151.34 o 17 1 0 630.05 485.26 141.33 o 18 1 0 14.98 26.03 13.85 o 19 1 0 34.13 30.37 25.37 o 20 1 0 514.07 460.20 117.04 o 21 1 0 22.52 30.03 20.58 o 0 2 0 212.76 207.60 16.68 o 1 2 0 4590.80 4047.53 98.97 o 2 2 0 920.65 795.23 31.07 o 3 2 0 821.43 788.65 32.03 o 4 2 0 88.86 112.12 17.25 o 5 2 0 63.79 72.73 15.46 o 6 2 0 2126.62 2420.26 75.53 o 7 2 0 105.95 104.78 19.88 o 8 2 0 823.36 848.83 33.00 o 9 2 0 615.35 665.62 42.06 o 10 2 0 1834.35 1906.58 87.70 o 11 2 0 161.69 171.00 32.60 o 12 2 0 1.95 15.73 15.03 o 13 2 0 1132.72 1253.92 109.10 o 14 2 0 829.45 881.19 117.49 o 15 2 0 644.57 723.49 141.71 o 16 2 0 36.22 34.21 15.94 o 17 2 0 722.05 730.66 105.57 o 18 2 0 612.43 567.86 125.70 o 19 2 0 739.39 713.19 129.16 o 20 2 0 284.76 236.29 91.50 o 1 3 0 342.47 306.43 16.26 o 2 3 0 2741.79 2606.50 90.81 o 3 3 0 6.36 16.40 5.85 o 4 3 0 3.34 12.20 6.05 o 5 3 0 94.53 87.47 16.64 o 6 3 0 160.31 174.29 30.69 o 7 3 0 1.28 12.24 11.32 o 8 3 0 598.27 665.49 40.69 o 9 3 0 15.19 17.28 8.81 o 10 3 0 105.24 99.08 23.39 o 11 3 0 57.96 51.16 14.92 o 12 3 0 7.99 15.76 10.80 o 13 3 0 13.85 17.81 10.28 o 14 3 0 1040.34 1182.49 80.99 o 15 3 0 71.14 45.14 24.73 o 16 3 0 817.44 882.47 155.75 o 17 3 0 36.25 59.46 32.57 o 18 3 0 28.04 28.20 21.40 o 0 4 0 812.15 754.99 113.79 o 1 4 0 1380.15 1329.85 266.31 o 2 4 0 266.45 221.22 75.23 o 3 4 0 155.89 144.19 39.45 o 4 4 0 315.75 314.54 50.61 o 5 4 0 86.44 66.34 21.56 o 6 4 0 151.23 122.60 37.14 o 7 4 0 342.35 315.15 62.81 o 8 4 0 352.49 280.60 147.97 o 9 4 0 1.99 26.64 23.80 o 10 4 0 103.32 67.76 39.30 o 11 4 0 11.42 29.30 28.76 o 12 4 0 16.17 33.58 24.90 o 13 4 0 399.55 342.29 122.88 o 14 4 0 324.01 244.01 149.11 o 15 4 0 0.33 20.21 36.72 o 1 5 0 10.34 8.08 21.92 o 2 5 0 1.98 -1.95 22.01 o 3 5 0 213.53 229.54 104.31 o 4 5 0 306.60 360.55 145.12 o 5 5 0 29.87 34.84 24.80 o 6 5 0 123.12 121.99 79.17 o 7 5 0 70.26 71.05 65.76 o 8 5 0 23.55 51.53 50.19 o 9 5 0 77.21 116.64 91.71 o -21 0 1 226.37 101.31 120.87 o -19 0 1 517.95 447.29 145.42 o -17 0 1 530.50 484.85 145.64 o -15 0 1 2.43 37.15 19.87 o -13 0 1 362.61 387.70 108.88 o -11 0 1 378.00 371.11 50.67 o -9 0 1 3741.69 3623.13 209.98 o -7 0 1 3634.27 3054.77 89.68 o -5 0 1 503.58 474.74 58.28 o -3 0 1 38362.79 40669.50 188.95 o -1 0 1 106.23 15.87 20.74 o 1 0 1 21182.50 7650.08 6884.68 o 3 0 1 32826.50 33383.34 231.38 o 5 0 1 9.96 25.80 18.22 o 7 0 1 1880.60 1550.20 134.05 o 9 0 1 6431.77 6523.23 344.84 o 11 0 1 15.66 61.17 44.70 o 13 0 1 9038.94 8983.21 550.54 o 15 0 1 5130.10 5828.39 479.80 o 17 0 1 243.35 215.26 72.52 o 19 0 1 234.61 194.27 84.76 o 21 0 1 792.10 577.71 404.87 o -21 1 1 227.95 208.55 64.51 o -20 1 1 0.57 12.93 20.64 o -19 1 1 34.13 39.09 21.10 o -18 1 1 218.17 196.76 54.33 o -17 1 1 97.48 89.08 37.03 o -16 1 1 1055.11 1163.74 173.64 o -15 1 1 3102.46 2858.86 222.76 o -14 1 1 2468.66 2103.75 261.46 o -13 1 1 26.32 34.17 14.67 o -12 1 1 16.91 11.34 14.30 o -11 1 1 914.27 896.96 68.97 o -10 1 1 266.10 247.88 46.08 o -9 1 1 201.31 341.09 49.05 o -8 1 1 582.35 531.76 33.60 o -7 1 1 587.39 568.63 34.81 o -6 1 1 4275.90 4197.39 111.61 o -5 1 1 654.97 639.16 29.37 o -4 1 1 91.21 82.35 15.35 o -3 1 1 1387.26 1209.82 44.04 o -2 1 1 2418.38 2280.44 49.20 o -1 1 1 12059.64 11167.76 104.05 o 0 1 1 7558.27 6293.23 163.64 o 1 1 1 7375.47 6595.47 143.37 o 2 1 1 4923.00 4446.54 118.20 o 3 1 1 3.55 10.26 7.67 o 4 1 1 1240.21 1160.17 44.92 o 5 1 1 500.92 458.65 28.51 o 6 1 1 1616.88 1478.95 63.20 o 7 1 1 393.84 369.25 34.27 o 8 1 1 1046.92 1107.68 59.63 o 9 1 1 1054.04 991.41 78.43 o 10 1 1 15.45 25.55 11.06 o 11 1 1 483.80 544.57 52.76 o 12 1 1 161.67 185.06 34.11 o 13 1 1 49.97 47.56 19.32 o 14 1 1 800.66 886.46 149.93 o 15 1 1 108.47 113.75 36.98 o 16 1 1 1495.81 1562.81 202.60 o 17 1 1 915.31 882.71 137.36 o 18 1 1 153.20 153.27 42.07 o 19 1 1 73.33 43.55 28.42 o 20 1 1 169.11 132.83 60.89 o 21 1 1 626.89 688.59 122.29 o -20 2 1 3.78 41.13 19.53 o -19 2 1 13.25 18.36 12.18 o -18 2 1 818.66 830.68 139.49 o -17 2 1 753.74 695.75 116.18 o -16 2 1 897.67 1016.37 129.82 o -15 2 1 0.87 12.11 12.81 o -14 2 1 133.85 187.26 39.63 o -13 2 1 1051.82 1166.30 100.58 o -12 2 1 1974.97 2013.57 82.41 o -11 2 1 103.98 124.41 24.89 o -10 2 1 230.06 257.19 40.23 o -9 2 1 120.13 116.02 24.13 o -8 2 1 0.08 5.53 13.14 o -7 2 1 5649.71 6359.11 179.61 o -6 2 1 17.37 12.39 8.34 o -5 2 1 449.04 459.41 32.32 o -4 2 1 2281.93 2363.68 57.27 o -3 2 1 1801.01 1845.75 47.85 o -2 2 1 2348.54 2253.93 49.09 o -1 2 1 1284.11 1070.34 36.66 o 0 2 1 1784.06 1406.27 34.17 o 1 2 1 111.65 134.37 12.42 o 2 2 1 1152.34 1070.93 39.33 o 3 2 1 1203.69 1144.20 35.67 o 4 2 1 18.08 38.24 9.56 o 5 2 1 391.65 374.99 28.56 o 6 2 1 871.92 1008.43 51.16 o 7 2 1 627.40 643.98 47.21 o 8 2 1 883.43 872.63 38.60 o 9 2 1 6.33 9.01 10.56 o 10 2 1 1544.96 1552.37 72.92 o 11 2 1 1348.49 1310.12 64.42 o 12 2 1 832.23 805.98 49.86 o 13 2 1 39.18 37.05 14.70 o 14 2 1 188.70 202.13 36.13 o 15 2 1 386.71 297.31 57.39 o 16 2 1 891.61 964.49 136.15 o 17 2 1 108.34 125.07 32.82 o 18 2 1 0.45 26.33 15.48 o 19 2 1 443.39 342.82 118.86 o 20 2 1 237.91 162.79 59.56 o -18 3 1 0.10 22.31 25.46 o -17 3 1 426.19 321.02 181.33 o -16 3 1 21.17 36.94 27.07 o -15 3 1 766.38 836.99 89.44 o -14 3 1 32.24 14.22 12.64 o -13 3 1 706.23 674.68 65.32 o -12 3 1 9.74 24.33 10.59 o -11 3 1 22.65 31.15 14.42 o -10 3 1 185.46 164.83 26.83 o -9 3 1 149.25 164.41 37.65 o -8 3 1 35.76 53.58 14.38 o -7 3 1 1064.13 1172.51 60.80 o -6 3 1 71.79 71.46 15.03 o -5 3 1 1076.88 1148.04 43.24 o -4 3 1 66.81 52.46 13.37 o -3 3 1 263.60 252.68 21.33 o -2 3 1 174.58 140.82 17.52 o -1 3 1 2204.78 2209.71 71.68 o 0 3 1 64.44 61.28 13.96 o 1 3 1 87.46 91.19 16.64 o 2 3 1 0.92 7.61 4.92 o 3 3 1 3817.08 3660.74 160.04 o 4 3 1 1073.76 1031.14 52.44 o 5 3 1 630.58 627.82 43.58 o 6 3 1 125.64 153.70 27.45 o 7 3 1 1505.58 1555.18 62.48 o 8 3 1 27.81 23.05 10.29 o 9 3 1 144.98 141.81 38.78 o 10 3 1 34.98 60.61 19.43 o 11 3 1 96.58 70.28 16.13 o 12 3 1 21.48 23.54 13.32 o 13 3 1 252.80 213.49 59.11 o 14 3 1 44.37 41.94 17.86 o 15 3 1 1135.61 1212.67 124.18 o 16 3 1 132.80 101.87 33.12 o 17 3 1 858.24 960.54 115.66 o 18 3 1 21.71 32.81 19.92 o -15 4 1 16.00 7.93 38.43 o -14 4 1 5.22 -16.11 39.61 o -13 4 1 222.40 241.00 127.81 o -12 4 1 214.05 198.64 95.33 o -11 4 1 111.42 80.67 67.99 o -10 4 1 2.77 14.94 24.79 o -9 4 1 102.68 80.07 40.97 o -8 4 1 236.89 273.17 105.22 o -7 4 1 409.29 426.46 157.25 o -6 4 1 10.96 24.04 13.02 o -5 4 1 0.09 3.97 23.20 o -4 4 1 12.16 12.83 15.34 o -3 4 1 699.38 878.06 77.31 o -2 4 1 16.06 14.54 14.72 o -1 4 1 9.49 -2.40 29.35 o 0 4 1 1013.66 954.91 125.12 o 1 4 1 100.86 89.29 29.34 o 2 4 1 731.55 702.42 107.11 o 3 4 1 2.99 7.46 18.27 o 4 4 1 60.23 65.29 22.80 o 5 4 1 12.79 18.97 16.40 o 6 4 1 188.43 139.14 37.62 o 7 4 1 197.24 184.28 62.25 o 8 4 1 744.96 736.32 165.59 o 9 4 1 92.71 126.90 72.16 o 10 4 1 102.15 103.23 57.34 o 11 4 1 63.66 95.99 51.99 o 12 4 1 333.73 269.46 133.37 o 13 4 1 42.58 72.18 43.93 o 14 4 1 289.96 239.87 122.51 o 15 4 1 418.35 272.74 187.44 o -9 5 1 148.32 136.65 111.96 o -8 5 1 340.25 415.15 270.70 o -7 5 1 0.64 20.99 53.36 o -6 5 1 4.15 20.27 20.91 o -5 5 1 111.75 121.67 68.68 o -4 5 1 11.96 18.96 27.91 o -3 5 1 698.88 1009.85 244.68 o -2 5 1 201.52 309.07 118.86 o -1 5 1 19.84 42.78 26.80 o 0 5 1 15.54 20.34 22.64 o 1 5 1 58.53 41.88 34.90 o 2 5 1 25.14 54.39 22.28 o 3 5 1 179.50 149.50 76.96 o 4 5 1 0.22 16.53 23.48 o 5 5 1 48.88 54.47 30.72 o 6 5 1 35.99 44.52 30.28 o 7 5 1 11.42 34.45 37.50 o 8 5 1 79.82 114.16 107.12 o 9 5 1 82.73 128.39 115.18 o -22 0 2 216.82 144.70 129.57 o -20 0 2 0.40 -7.56 50.19 o -18 0 2 493.57 373.69 135.66 o -16 0 2 1321.69 1383.12 147.74 o -14 0 2 1353.41 1563.42 158.18 o -12 0 2 997.87 916.86 83.86 o -10 0 2 847.01 887.14 86.49 o -8 0 2 5331.31 4468.57 232.63 o -6 0 2 4693.41 4098.31 95.82 o -4 0 2 4.95 -0.93 13.50 o -2 0 2 27.46 55.36 8.67 o 0 0 2 15.16 4.12 5.64 o 2 0 2 186.17 170.00 23.26 o 4 0 2 0.46 14.44 15.45 o 6 0 2 12033.51 12373.36 479.92 o 8 0 2 610.36 644.41 57.58 o 10 0 2 11190.44 11514.36 421.70 o 12 0 2 238.98 266.10 98.26 o 14 0 2 24.40 14.23 30.50 o 16 0 2 1999.12 2111.37 237.05 o 18 0 2 359.38 346.50 117.22 o 20 0 2 35.64 38.64 24.61 o -21 1 2 0.84 25.96 20.28 o -20 1 2 790.96 729.05 170.55 o -19 1 2 36.81 60.80 30.33 o -18 1 2 102.53 54.16 27.95 o -17 1 2 1.23 14.09 18.61 o -16 1 2 96.17 98.25 28.81 o -15 1 2 1502.00 1391.62 124.13 o -14 1 2 5481.30 4728.17 351.26 o -13 1 2 5107.23 4722.53 351.73 o -12 1 2 1428.87 1357.73 95.96 o -11 1 2 6.71 15.67 14.16 o -10 1 2 4336.78 3861.43 142.49 o -9 1 2 216.83 247.16 29.01 o -8 1 2 2857.38 2821.41 77.38 o -7 1 2 688.97 656.78 30.62 o -6 1 2 2040.67 2010.07 70.09 o -5 1 2 916.72 854.80 37.13 o -4 1 2 4250.16 4292.59 88.02 o -3 1 2 22280.25 22474.52 129.09 o -2 1 2 35599.87 36433.30 465.00 o -1 1 2 2399.05 2110.00 102.64 o 0 1 2 1200.21 1096.65 39.89 o 1 1 2 1648.24 1481.53 44.04 o 2 1 2 5389.69 4876.14 91.36 o 3 1 2 1148.48 986.02 40.41 o 4 1 2 24.43 14.57 7.10 o 5 1 2 3106.43 3129.44 154.54 o 6 1 2 1153.01 1277.14 83.01 o 7 1 2 6924.39 6613.62 177.57 o 8 1 2 13.44 20.48 12.26 o 9 1 2 3050.01 3216.22 205.21 o 10 1 2 216.18 280.60 43.04 o 11 1 2 58.78 72.58 20.55 o 12 1 2 879.99 957.49 86.86 o 13 1 2 250.30 268.61 56.08 o 14 1 2 753.11 799.23 137.38 o 15 1 2 119.55 100.32 28.11 o 16 1 2 305.54 315.67 76.23 o 17 1 2 332.63 339.67 74.75 o 18 1 2 37.53 27.04 27.76 o 19 1 2 13.50 29.84 27.68 o 20 1 2 2.98 12.75 24.23 o 21 1 2 220.23 161.03 79.48 o -20 2 2 597.08 605.31 108.83 o -19 2 2 110.23 59.30 29.27 o -18 2 2 166.04 139.18 44.05 o -17 2 2 132.59 120.07 34.05 o -16 2 2 333.23 359.57 70.57 o -15 2 2 2573.22 2555.15 196.01 o -14 2 2 626.36 569.28 87.00 o -13 2 2 208.65 179.52 34.88 o -12 2 2 32.31 35.71 12.84 o -11 2 2 1213.84 1199.01 71.17 o -10 2 2 52.02 56.49 12.18 o -9 2 2 516.59 536.66 38.84 o -8 2 2 982.79 1103.10 39.25 o -7 2 2 859.30 832.01 54.83 o -6 2 2 350.06 397.52 31.60 o -5 2 2 361.09 392.20 26.28 o -4 2 2 4081.40 4639.06 98.58 o -3 2 2 2141.45 2178.25 72.10 o -2 2 2 67.54 65.67 11.39 o -1 2 2 26.89 25.19 6.60 o 0 2 2 3714.89 3155.12 86.44 o 1 2 2 1561.83 1443.47 33.90 o 2 2 2 1368.86 1326.10 46.69 o 3 2 2 2690.43 2443.76 68.70 o 4 2 2 1736.96 1819.57 48.90 o 5 2 2 3638.77 3945.58 173.68 o 6 2 2 1921.85 2073.63 68.90 o 7 2 2 355.11 352.09 34.64 o 8 2 2 258.39 352.82 61.50 o 9 2 2 767.94 767.90 44.70 o 10 2 2 482.39 511.47 64.06 o 11 2 2 1498.78 1327.98 86.06 o 12 2 2 837.48 977.97 88.92 o 13 2 2 6.11 15.72 14.12 o 14 2 2 137.21 100.06 22.27 o 15 2 2 14.01 28.52 14.62 o 16 2 2 23.20 15.64 11.38 o 17 2 2 142.54 130.06 43.70 o 18 2 2 607.71 562.15 149.45 o 19 2 2 53.65 47.00 20.29 o 20 2 2 66.30 71.60 34.33 o -18 3 2 104.94 135.54 57.70 o -17 3 2 0.08 16.23 19.12 o -16 3 2 1399.17 1497.56 208.77 o -15 3 2 0.13 16.24 10.34 o -14 3 2 710.74 830.33 156.44 o -13 3 2 6.59 7.24 12.75 o -12 3 2 247.89 228.96 49.79 o -11 3 2 8.18 13.33 13.51 o -10 3 2 7.04 17.34 13.12 o -9 3 2 74.09 53.93 15.02 o -8 3 2 175.64 137.36 42.10 o -7 3 2 78.38 72.95 19.23 o -6 3 2 2838.98 3039.52 84.48 o -5 3 2 74.26 72.14 14.98 o -4 3 2 3751.18 3882.22 102.73 o -3 3 2 21.31 22.70 5.62 o -2 3 2 115.01 104.45 10.36 o -1 3 2 120.10 114.90 17.82 o 0 3 2 700.36 619.88 42.80 o 1 3 2 351.39 348.17 20.66 o 2 3 2 6.38 7.30 4.16 o 3 3 2 16.50 13.55 5.14 o 4 3 2 921.54 814.88 53.14 o 5 3 2 536.80 505.86 36.61 o 6 3 2 420.78 440.53 36.35 o 7 3 2 48.71 44.87 15.39 o 8 3 2 4928.23 5422.19 297.02 o 9 3 2 162.15 103.38 25.99 o 10 3 2 29.37 31.14 16.38 o 11 3 2 165.95 153.99 40.04 o 12 3 2 106.05 98.62 23.68 o 13 3 2 21.44 27.23 14.24 o 14 3 2 172.05 138.97 41.90 o 15 3 2 0.76 27.70 18.66 o 16 3 2 321.21 233.00 71.93 o 17 3 2 165.68 113.37 56.36 o 18 3 2 11.55 19.68 18.78 o -15 4 2 32.55 62.59 72.72 o -14 4 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