#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/50/2235059.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_2235059_Fobs loop_ _publ_author_name 'Tayamon, Shahedeh' 'Ravoof, Thahira Begum S. A.' 'Tahir, Mohamed Ibrahim Mohamed' 'Crouse, Karen A.' 'Tiekink, Edward R. T.' _publ_section_title ; 1-Methyl-2-({[(2-methylphenyl)methyl]disulfanyl}methyl)benzene ; _journal_coeditor_code HB6818 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1953 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.099 _cell_angle_gamma 90.000 _cell_length_a 10.3640 _cell_length_b 7.6408 _cell_length_c 18.1106 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8126 _[local]_cod_data_source_file hb6818Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' st55' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.58 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1571.96 1742.79 8.30 o 2 0 0 674.58 738.12 15.32 o 3 0 0 14518.44 15292.66 36.97 o 4 0 0 393.67 419.64 5.69 o 5 0 0 1285.53 1203.22 11.28 o 6 0 0 7232.76 7475.13 57.50 o 7 0 0 426.02 472.84 16.45 o 8 0 0 3969.95 3913.85 50.37 o 9 0 0 697.53 663.03 12.02 o 10 0 0 4.97 4.48 3.38 o 11 0 0 378.85 364.40 16.92 o 12 0 0 139.16 132.71 8.91 o 1 1 0 5276.70 5855.12 39.09 o 2 1 0 9645.88 10765.18 35.01 o 3 1 0 811.99 847.73 18.48 o 4 1 0 1483.91 1506.87 9.60 o 5 1 0 287.81 265.62 3.99 o 6 1 0 2581.78 2574.17 14.75 o 7 1 0 823.26 776.49 21.57 o 8 1 0 14.44 19.94 2.76 o 9 1 0 467.71 411.39 6.58 o 10 1 0 151.81 145.18 5.06 o 11 1 0 53.63 53.88 3.25 o 12 1 0 191.46 191.01 11.75 o 0 2 0 69.08 70.26 2.51 o 1 2 0 1430.31 1561.34 8.18 o 2 2 0 35.91 45.26 1.71 o 3 2 0 201.83 202.14 5.27 o 4 2 0 60.13 47.82 1.81 o 5 2 0 1.74 13.39 1.77 o 6 2 0 278.48 247.28 4.99 o 7 2 0 435.23 386.21 8.65 o 8 2 0 392.38 330.06 10.43 o 9 2 0 728.30 642.84 8.79 o 10 2 0 587.79 542.41 11.07 o 11 2 0 1.65 2.98 1.21 o 12 2 0 2.70 3.54 1.37 o 1 3 0 148.20 173.44 2.64 o 2 3 0 2154.19 2614.92 50.04 o 3 3 0 364.48 338.19 6.75 o 4 3 0 154.48 187.43 4.84 o 5 3 0 427.90 464.10 10.13 o 6 3 0 39.28 55.28 2.91 o 7 3 0 296.28 299.17 11.79 o 8 3 0 3.35 2.42 0.84 o 9 3 0 583.75 551.37 8.88 o 10 3 0 66.87 63.65 3.82 o 11 3 0 22.09 27.47 1.81 o 12 3 0 10.87 15.19 1.99 o 0 4 0 2415.36 2695.53 22.99 o 1 4 0 58.28 65.36 2.53 o 2 4 0 2.86 11.01 1.35 o 3 4 0 2296.65 2447.67 26.33 o 4 4 0 753.22 805.55 14.73 o 5 4 0 410.93 376.68 9.18 o 6 4 0 748.93 694.44 12.19 o 7 4 0 5.80 9.30 1.29 o 8 4 0 0.88 4.34 1.58 o 9 4 0 424.66 401.15 7.96 o 10 4 0 207.92 204.66 6.00 o 11 4 0 120.74 124.97 3.89 o 1 5 0 1108.27 1155.57 23.25 o 2 5 0 1498.39 1463.30 19.66 o 3 5 0 0.04 4.42 2.33 o 4 5 0 368.95 353.74 10.77 o 5 5 0 333.96 277.38 7.33 o 6 5 0 32.46 30.72 2.27 o 7 5 0 80.89 71.32 5.37 o 8 5 0 369.60 358.97 9.60 o 9 5 0 29.71 30.99 2.47 o 10 5 0 329.79 357.21 6.89 o 0 6 0 453.39 470.12 21.64 o 1 6 0 127.93 125.72 5.60 o 2 6 0 334.67 329.47 8.92 o 3 6 0 166.78 161.94 7.70 o 4 6 0 75.69 63.05 2.85 o 5 6 0 27.45 24.13 2.43 o 6 6 0 51.57 55.92 4.89 o 7 6 0 112.51 113.20 5.42 o 8 6 0 2.85 2.61 1.25 o 9 6 0 10.80 14.08 1.36 o 1 7 0 1566.36 1544.99 14.03 o 2 7 0 107.72 112.06 4.10 o 3 7 0 116.91 124.63 4.30 o 4 7 0 52.68 68.05 4.37 o 5 7 0 576.24 587.58 15.20 o 6 7 0 0.98 1.73 1.71 o 7 7 0 300.76 343.00 21.82 o 8 7 0 1.05 2.14 1.07 o 0 8 0 1.27 2.02 1.40 o 1 8 0 1.58 3.98 1.38 o 2 8 0 8.99 10.24 1.78 o 3 8 0 142.10 144.69 7.93 o 4 8 0 88.65 80.18 9.14 o 5 8 0 165.59 157.54 11.74 o 6 8 0 13.08 12.49 3.68 o 1 9 0 0.49 3.19 2.50 o 2 9 0 198.20 227.50 12.28 o 3 9 0 193.92 212.29 11.07 o -12 1 1 196.28 209.41 9.80 o -11 1 1 0.76 0.39 1.22 o -10 1 1 38.28 36.43 2.61 o -9 1 1 1159.71 1091.67 14.15 o -8 1 1 95.25 82.81 5.31 o -7 1 1 240.80 206.01 6.29 o -6 1 1 1367.48 1340.95 12.61 o -5 1 1 1729.44 1722.29 20.12 o -4 1 1 13.31 28.72 2.32 o -3 1 1 3702.62 3986.98 16.44 o -2 1 1 48.85 48.46 2.04 o -1 1 1 5040.87 5034.26 20.57 o 0 1 1 281.48 282.37 2.24 o 1 1 1 4153.51 4156.17 73.29 o 2 1 1 5961.20 6430.54 23.02 o 3 1 1 5271.99 5434.62 67.38 o 4 1 1 694.99 653.84 11.15 o 5 1 1 1713.47 1785.25 23.83 o 6 1 1 338.21 295.21 5.89 o 7 1 1 849.02 869.33 20.27 o 8 1 1 51.85 54.56 4.42 o 9 1 1 71.83 64.82 2.68 o 10 1 1 28.88 26.86 2.29 o 11 1 1 34.95 29.47 2.58 o 12 1 1 84.23 84.52 5.17 o -12 2 1 17.34 20.91 4.03 o -11 2 1 184.51 189.61 7.57 o -10 2 1 171.96 170.65 6.16 o -9 2 1 176.95 180.64 6.32 o -8 2 1 189.36 167.84 7.53 o -7 2 1 429.55 418.65 7.12 o -6 2 1 127.24 122.21 3.56 o -5 2 1 1.94 5.35 0.81 o -4 2 1 1441.24 1460.18 23.45 o -3 2 1 414.21 446.19 7.21 o -2 2 1 2272.15 2289.52 19.23 o -1 2 1 3989.00 4123.77 16.78 o 0 2 1 460.19 460.84 6.90 o 1 2 1 72.32 84.75 1.99 o 2 2 1 2618.90 2689.68 20.54 o 3 2 1 146.41 171.05 4.06 o 4 2 1 221.87 187.03 3.47 o 5 2 1 93.72 89.67 2.71 o 6 2 1 86.67 86.64 2.95 o 7 2 1 96.72 102.07 7.24 o 8 2 1 85.20 81.42 7.82 o 9 2 1 220.88 206.72 5.10 o 10 2 1 9.50 9.27 1.41 o 11 2 1 19.26 20.72 1.86 o 12 2 1 27.35 26.08 2.07 o -12 3 1 614.12 698.45 30.19 o -11 3 1 11.26 12.06 1.50 o -10 3 1 11.53 15.03 1.78 o -9 3 1 31.99 35.37 2.35 o -8 3 1 2.49 4.34 0.87 o -7 3 1 1043.22 1025.03 14.35 o -6 3 1 301.99 272.80 6.39 o -5 3 1 102.50 115.36 4.20 o -4 3 1 253.07 257.32 7.29 o -3 3 1 83.19 64.72 4.14 o -2 3 1 1850.81 2041.18 19.83 o -1 3 1 389.09 394.01 7.34 o 0 3 1 61.49 62.59 1.22 o 1 3 1 844.83 913.21 9.88 o 2 3 1 4.32 6.48 1.77 o 3 3 1 0.44 2.71 0.68 o 4 3 1 1637.12 1706.78 14.60 o 5 3 1 2438.88 2483.59 21.32 o 6 3 1 73.04 70.09 5.55 o 7 3 1 1213.25 1137.33 15.19 o 8 3 1 9.03 14.37 1.47 o 9 3 1 43.24 47.75 2.52 o 10 3 1 805.75 810.46 13.29 o 11 3 1 179.75 185.10 6.78 o 12 3 1 562.53 600.32 15.62 o -11 4 1 51.86 62.00 2.33 o -10 4 1 8.09 9.61 1.41 o -9 4 1 184.57 179.73 5.29 o -8 4 1 2.15 2.27 1.13 o -7 4 1 3.31 3.59 0.90 o -6 4 1 622.67 658.16 14.70 o -5 4 1 161.42 166.77 6.25 o -4 4 1 7.55 5.92 1.48 o -3 4 1 130.81 148.57 5.29 o -2 4 1 29.71 21.84 1.47 o -1 4 1 0.30 11.98 4.32 o 0 4 1 977.85 1107.83 12.26 o 1 4 1 431.53 415.92 7.09 o 2 4 1 299.66 339.60 8.30 o 3 4 1 833.52 806.65 16.75 o 4 4 1 1859.53 1996.35 22.54 o 5 4 1 752.02 694.92 11.62 o 6 4 1 691.37 676.40 11.89 o 7 4 1 350.82 333.58 7.05 o 8 4 1 449.78 407.53 8.27 o 9 4 1 133.12 125.66 5.12 o 10 4 1 37.21 36.12 2.38 o 11 4 1 1002.24 1114.86 13.24 o -10 5 1 99.71 108.94 3.51 o -9 5 1 173.33 178.11 5.41 o -8 5 1 914.74 892.90 18.65 o -7 5 1 59.58 50.90 3.77 o -6 5 1 1442.18 1329.02 19.09 o -5 5 1 1153.88 1058.78 16.72 o -4 5 1 0.40 3.34 1.45 o -3 5 1 3181.30 2919.09 29.55 o -2 5 1 1306.63 1266.91 13.82 o -1 5 1 248.85 230.04 5.10 o 0 5 1 2428.03 2376.38 21.02 o 1 5 1 286.52 265.87 8.79 o 2 5 1 965.28 906.30 22.69 o 3 5 1 2275.79 2165.01 20.82 o 4 5 1 76.25 70.12 3.59 o 5 5 1 176.04 168.15 6.28 o 6 5 1 501.16 474.78 8.31 o 7 5 1 16.78 15.26 2.61 o 8 5 1 190.73 197.16 7.23 o 9 5 1 97.29 95.12 4.15 o 10 5 1 86.17 82.99 3.40 o -9 6 1 138.07 140.18 4.27 o -8 6 1 276.02 272.94 7.65 o -7 6 1 867.44 914.06 19.84 o -6 6 1 162.71 153.53 7.75 o -5 6 1 433.10 417.51 9.07 o -4 6 1 3651.53 3390.43 24.71 o -3 6 1 171.34 150.24 6.49 o -2 6 1 399.25 365.03 15.20 o -1 6 1 188.82 169.72 6.43 o 0 6 1 580.50 569.92 10.52 o 1 6 1 1363.57 1267.13 21.48 o 2 6 1 2120.21 2050.39 27.87 o 3 6 1 912.67 866.04 13.17 o 4 6 1 2344.42 2161.01 19.95 o 5 6 1 458.40 458.55 9.48 o 6 6 1 2.39 3.29 2.03 o 7 6 1 112.30 105.55 5.32 o 8 6 1 1.51 2.72 1.70 o 9 6 1 263.41 295.41 5.49 o -8 7 1 4.65 12.89 2.82 o -7 7 1 39.44 40.82 5.30 o -6 7 1 340.44 371.82 16.55 o -5 7 1 4.74 9.78 3.17 o -4 7 1 67.73 78.46 4.64 o -3 7 1 12.55 13.57 1.69 o -2 7 1 12.13 14.90 1.81 o -1 7 1 188.00 169.90 5.20 o 0 7 1 2.25 3.26 1.11 o 1 7 1 540.65 507.66 8.08 o 2 7 1 2507.85 2458.33 30.53 o 3 7 1 18.06 15.38 1.87 o 4 7 1 3.53 6.81 1.86 o 5 7 1 483.75 474.12 18.40 o 6 7 1 8.55 6.38 2.01 o 7 7 1 421.35 448.86 11.99 o 8 7 1 274.70 280.25 7.50 o -6 8 1 175.25 203.26 11.65 o -5 8 1 2.64 5.49 2.84 o -4 8 1 69.09 72.56 8.67 o -3 8 1 8.64 8.98 3.78 o -2 8 1 54.37 55.39 3.61 o -1 8 1 0.83 2.34 1.21 o 0 8 1 45.62 43.41 3.29 o 1 8 1 9.22 11.61 1.95 o 2 8 1 213.06 216.71 8.42 o 3 8 1 108.56 114.58 7.02 o 4 8 1 2.69 7.31 3.53 o 5 8 1 228.36 227.61 13.56 o 6 8 1 361.66 362.31 9.70 o -3 9 1 4.06 4.92 2.51 o -2 9 1 1.31 11.97 3.28 o -1 9 1 18.65 17.84 4.00 o 0 9 1 318.63 366.74 16.52 o 1 9 1 5.68 12.09 3.56 o 2 9 1 123.11 124.08 9.01 o 3 9 1 80.17 78.80 6.72 o -12 0 2 182.19 172.14 9.65 o -11 0 2 360.51 347.57 15.96 o -10 0 2 162.54 139.27 6.23 o -9 0 2 171.63 138.24 4.83 o -8 0 2 2589.24 2330.34 39.76 o -7 0 2 3.57 5.07 2.34 o -6 0 2 1268.24 1154.08 13.35 o -5 0 2 148.03 112.27 4.13 o -4 0 2 2573.41 2942.70 20.94 o -3 0 2 17.43 27.34 1.38 o -1 0 2 584.32 713.87 7.49 o 0 0 2 3081.27 3255.57 16.33 o 2 0 2 8397.32 8698.18 57.21 o 3 0 2 7528.39 8134.52 126.23 o 4 0 2 206.41 263.25 4.41 o 5 0 2 353.74 348.86 7.63 o 6 0 2 2502.22 2694.11 35.62 o 7 0 2 5.84 16.12 3.39 o 8 0 2 77.56 94.85 8.18 o 9 0 2 1.72 3.34 1.44 o 10 0 2 158.90 152.73 8.52 o 11 0 2 89.43 58.74 7.42 o 12 0 2 220.12 194.64 11.07 o -12 1 2 451.59 489.20 20.96 o -11 1 2 19.71 19.05 2.05 o -10 1 2 315.78 306.67 7.18 o -9 1 2 215.16 177.33 4.29 o -8 1 2 140.14 146.87 7.03 o -7 1 2 968.41 858.92 12.80 o -6 1 2 305.26 262.26 4.70 o -5 1 2 282.66 275.84 4.56 o -4 1 2 2348.81 2488.40 18.48 o -3 1 2 3433.32 3810.79 34.27 o -2 1 2 131.48 134.18 5.69 o -1 1 2 3148.93 3395.82 15.90 o 0 1 2 1628.80 1632.74 20.45 o 1 1 2 102.07 124.32 3.31 o 2 1 2 1.89 8.42 2.50 o 3 1 2 2497.85 2569.63 14.49 o 4 1 2 259.98 213.44 4.12 o 5 1 2 4.02 7.21 1.67 o 6 1 2 406.71 405.96 7.97 o 7 1 2 116.52 95.80 4.30 o 8 1 2 0.52 -0.10 7.39 o 9 1 2 214.00 190.60 4.80 o 10 1 2 84.86 72.68 3.74 o 11 1 2 234.27 217.29 7.68 o 12 1 2 27.98 28.38 3.16 o -12 2 2 15.13 17.47 2.25 o -11 2 2 98.59 92.88 4.79 o -10 2 2 1582.97 1536.20 16.59 o -9 2 2 33.32 28.27 3.15 o -8 2 2 3.25 6.85 1.31 o -7 2 2 178.05 163.31 4.59 o -6 2 2 234.48 232.03 4.59 o -5 2 2 87.84 95.98 3.88 o -4 2 2 419.85 450.43 8.07 o -3 2 2 209.14 247.05 4.72 o -2 2 2 5.37 10.14 0.83 o -1 2 2 1081.59 1179.79 10.76 o 0 2 2 222.78 227.72 4.48 o 1 2 2 2569.61 2721.75 11.05 o 2 2 2 2593.49 2738.53 9.80 o 3 2 2 105.23 122.78 2.95 o 4 2 2 2573.09 2687.97 25.31 o 5 2 2 1303.79 1266.10 12.79 o 6 2 2 334.97 319.53 10.09 o 7 2 2 2893.84 2800.06 50.63 o 8 2 2 1571.47 1533.89 52.78 o 9 2 2 816.39 757.08 11.36 o 10 2 2 671.25 642.83 10.34 o 11 2 2 293.07 291.89 6.93 o 12 2 2 409.95 424.72 10.87 o -12 3 2 480.21 511.39 7.99 o -11 3 2 1388.96 1541.01 13.70 o -10 3 2 8.68 10.96 1.83 o -9 3 2 85.24 70.65 3.18 o -8 3 2 262.81 223.22 4.89 o -7 3 2 156.47 146.39 5.07 o -6 3 2 0.10 2.57 1.05 o -5 3 2 156.55 185.23 5.76 o -4 3 2 3784.81 4094.70 25.44 o -3 3 2 560.70 657.16 11.68 o -2 3 2 128.66 154.01 3.75 o -1 3 2 12.76 13.07 0.94 o 0 3 2 40.78 28.73 1.31 o 1 3 2 799.25 854.29 8.56 o 2 3 2 2.53 3.59 1.36 o 3 3 2 2590.79 2702.26 17.37 o 4 3 2 227.66 288.31 6.53 o 5 3 2 730.12 706.37 9.03 o 6 3 2 2748.19 2790.44 27.86 o 7 3 2 12.31 11.64 2.20 o 8 3 2 253.64 208.19 4.89 o 9 3 2 2852.42 2794.39 30.18 o 10 3 2 258.31 255.20 5.84 o 11 3 2 47.90 47.24 2.56 o -11 4 2 386.24 433.87 6.24 o -10 4 2 167.77 166.75 4.73 o -9 4 2 279.01 268.33 5.86 o -8 4 2 236.42 210.06 5.17 o -7 4 2 254.88 222.43 5.35 o -6 4 2 1707.60 1545.99 35.65 o -5 4 2 1309.90 1230.74 17.18 o -4 4 2 0.12 4.06 1.29 o -3 4 2 1605.18 1574.70 24.94 o -2 4 2 1653.74 1789.71 14.79 o -1 4 2 238.43 225.69 3.99 o 0 4 2 1255.99 1236.10 11.08 o 1 4 2 688.28 691.49 9.79 o 2 4 2 38.27 42.87 6.74 o 3 4 2 2309.40 2347.10 17.49 o 4 4 2 818.42 782.46 11.74 o 5 4 2 812.64 819.59 12.57 o 6 4 2 3.32 3.42 1.12 o 7 4 2 1.42 3.30 0.88 o 8 4 2 4.47 4.88 1.13 o 9 4 2 130.97 131.09 4.24 o 10 4 2 183.95 176.81 5.55 o 11 4 2 118.03 123.34 3.91 o -10 5 2 293.03 317.31 5.27 o -9 5 2 18.80 25.10 2.21 o -8 5 2 61.42 58.17 4.75 o -7 5 2 44.59 35.00 3.85 o -6 5 2 10.48 9.76 1.41 o -5 5 2 47.96 44.17 3.11 o -4 5 2 757.40 745.68 16.46 o -3 5 2 29.60 31.49 2.42 o -2 5 2 7.81 13.16 1.43 o -1 5 2 756.29 778.88 9.50 o 0 5 2 227.74 210.02 4.55 o 1 5 2 11.24 13.22 1.73 o 2 5 2 91.33 86.07 5.14 o 3 5 2 161.59 150.32 5.57 o 4 5 2 2.16 2.74 1.31 o 5 5 2 120.43 99.12 4.80 o 6 5 2 45.00 46.57 2.46 o 7 5 2 10.28 12.21 1.73 o 8 5 2 238.64 224.89 7.84 o 9 5 2 107.66 110.99 4.53 o 10 5 2 17.80 18.31 1.98 o -9 6 2 201.12 198.76 5.87 o -8 6 2 294.77 317.63 14.34 o -7 6 2 39.13 30.08 5.19 o -6 6 2 836.94 772.70 17.02 o -5 6 2 399.22 355.59 12.26 o -4 6 2 3.72 4.07 1.28 o -3 6 2 688.49 667.48 13.73 o -2 6 2 217.70 193.77 8.35 o -1 6 2 119.97 116.98 4.69 o 0 6 2 2236.17 2206.44 23.75 o 1 6 2 440.10 419.48 10.17 o 2 6 2 993.67 983.57 13.38 o 3 6 2 742.16 684.56 13.10 o 4 6 2 513.53 467.93 8.91 o 5 6 2 37.71 39.34 2.57 o 6 6 2 407.96 402.18 12.92 o 7 6 2 117.76 124.51 6.93 o 8 6 2 98.39 104.17 4.85 o 9 6 2 18.06 19.77 1.53 o -8 7 2 12.21 18.68 3.33 o -7 7 2 562.39 592.37 19.04 o -6 7 2 159.00 190.67 11.78 o 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