#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:49:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181103 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218363.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_2218363_Fobs loop_ _publ_author_name 'Tomiyama, Etsuko' 'Miyamura, Kazuo' _publ_section_title ; 1,2-Bis(undecylsulfanyl)benzene ; _journal_coeditor_code CI2597 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1119 _journal_volume 64 _journal_year 2008 _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 91.245 _cell_angle_gamma 90.000 _cell_length_a 5.4024 _cell_length_b 16.8631 _cell_length_c 29.6108 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file ci2597Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11dithiole0 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 441.66 _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 4509.29 3909.49 53.92 o 2 0 0 7.98 12.52 18.43 o 3 0 0 1984.97 1543.33 85.46 o 4 0 0 2091.05 1783.92 108.32 o 5 0 0 435.81 419.39 76.45 o 6 0 0 50.10 18.80 45.18 o 1 1 0 68.10 57.97 12.24 o 2 1 0 992.72 819.57 31.57 o 3 1 0 105.06 110.87 23.97 o 4 1 0 0.94 6.70 19.14 o 5 1 0 2220.89 1821.44 88.31 o 6 1 0 79.63 81.20 37.22 o 1 2 0 1525.84 1573.10 235.41 o 2 2 0 1481.52 1501.40 164.13 o 3 2 0 18.62 57.59 16.95 o 4 2 0 2383.51 1978.18 81.06 o 5 2 0 0.41 16.73 30.83 o 6 2 0 122.13 144.19 43.80 o 1 3 0 1866.60 2059.60 164.54 o 2 3 0 469.35 470.28 52.90 o 3 3 0 0.84 24.85 14.29 o 4 3 0 1335.33 1070.23 50.89 o 5 3 0 1.30 32.06 23.92 o 6 3 0 454.10 484.22 65.60 o 0 4 0 25042.59 25574.37 1004.75 o 1 4 0 1585.21 1620.81 78.89 o 2 4 0 356.19 432.23 63.31 o 3 4 0 3829.17 4037.34 426.54 o 4 4 0 678.56 610.71 41.71 o 5 4 0 3.39 52.00 27.08 o 6 4 0 338.60 320.71 86.88 o 1 5 0 2098.09 2083.16 120.33 o 2 5 0 738.69 889.98 135.54 o 3 5 0 1614.89 1620.28 120.92 o 4 5 0 758.07 607.88 41.78 o 5 5 0 299.62 277.61 39.13 o 6 5 0 0.08 46.26 32.16 o 0 6 0 68.55 86.09 21.25 o 1 6 0 1148.32 1112.55 30.96 o 2 6 0 855.32 901.96 60.89 o 3 6 0 1142.79 1245.18 70.19 o 4 6 0 203.99 225.29 40.75 o 5 6 0 79.74 68.86 23.87 o 6 6 0 905.08 906.69 73.35 o 1 7 0 1206.09 1187.11 62.25 o 2 7 0 15.45 37.32 14.13 o 3 7 0 6151.98 6594.25 472.97 o 4 7 0 1139.32 1145.60 69.37 o 5 7 0 26.99 34.86 21.82 o 6 7 0 216.65 205.80 48.17 o 0 8 0 4514.78 4660.94 150.48 o 1 8 0 43.57 73.45 15.89 o 2 8 0 496.38 520.89 27.63 o 3 8 0 2642.35 2547.57 196.79 o 4 8 0 52.88 120.84 35.42 o 5 8 0 274.11 223.38 36.63 o 6 8 0 194.41 236.35 40.77 o 1 9 0 27.15 74.48 17.15 o 2 9 0 117.57 132.07 19.48 o 3 9 0 262.90 410.42 48.40 o 4 9 0 1128.98 1182.60 71.89 o 5 9 0 342.18 391.32 78.18 o 6 9 0 1.18 38.47 31.54 o 0 10 0 2766.53 2531.13 79.39 o 1 10 0 1311.37 1159.85 42.13 o 2 10 0 906.41 842.60 36.88 o 3 10 0 262.49 298.71 46.80 o 4 10 0 805.27 717.33 62.94 o 5 10 0 36.93 81.99 40.06 o 6 10 0 217.29 142.13 34.11 o 1 11 0 55.06 72.02 19.60 o 2 11 0 76.09 109.51 21.91 o 3 11 0 11.82 244.78 53.19 o 4 11 0 135.80 137.36 44.47 o 5 11 0 37.95 40.02 70.40 o 6 11 0 81.33 58.99 47.72 o 0 12 0 1962.43 1562.19 71.23 o 1 12 0 2.33 18.86 18.43 o 2 12 0 171.88 218.10 28.22 o 3 12 0 345.15 388.13 53.72 o 4 12 0 1845.26 1603.75 91.37 o 5 12 0 198.92 193.38 48.72 o 1 13 0 7.09 16.67 19.12 o 2 13 0 1170.42 1065.10 46.31 o 3 13 0 1.27 76.87 37.01 o 4 13 0 333.45 299.97 55.42 o 5 13 0 1673.06 1439.20 138.51 o 0 14 0 7169.94 5756.89 408.88 o 1 14 0 74.71 78.73 24.38 o 2 14 0 149.63 165.68 34.43 o 3 14 0 48.14 120.57 42.26 o 4 14 0 260.19 276.64 55.61 o 5 14 0 20.79 41.44 67.48 o 1 15 0 168.12 192.46 29.72 o 2 15 0 45.06 110.33 31.94 o 3 15 0 1190.26 1167.11 117.48 o 4 15 0 151.30 207.49 50.73 o 5 15 0 43.80 14.47 63.48 o 0 16 0 58.35 78.10 35.53 o 1 16 0 426.42 465.64 40.19 o 2 16 0 245.99 248.06 41.99 o 3 16 0 11.15 32.93 38.44 o 4 16 0 65.20 68.71 43.67 o 1 17 0 719.75 674.48 45.23 o 2 17 0 603.38 625.61 57.99 o 3 17 0 640.47 524.74 98.27 o 4 17 0 74.56 22.47 46.72 o 0 18 0 16.24 309.16 79.41 o 1 18 0 1070.19 854.62 50.25 o 2 18 0 149.38 237.35 59.95 o 3 18 0 0.25 124.13 53.56 o 1 19 0 210.56 262.77 43.14 o 2 19 0 40.21 60.17 42.37 o 3 19 0 266.68 245.50 62.88 o 0 20 0 130.58 225.15 48.69 o 1 20 0 188.62 243.87 41.83 o 2 20 0 749.16 607.16 78.79 o 1 21 0 105.32 208.03 43.87 o -6 1 1 82.54 43.55 34.15 o -5 1 1 1162.19 961.56 66.66 o -4 1 1 28.92 15.50 20.57 o -3 1 1 1693.20 1414.92 58.12 o -2 1 1 24.28 20.93 11.80 o -1 1 1 324.91 323.23 48.17 o 1 1 1 728.77 687.02 28.21 o 2 1 1 137.87 125.36 17.09 o 3 1 1 967.42 841.40 38.43 o 4 1 1 422.42 320.75 41.74 o 5 1 1 336.68 338.23 49.80 o 6 1 1 32.56 17.70 33.14 o -6 2 1 25.17 40.98 32.13 o -5 2 1 786.91 745.93 59.20 o -4 2 1 0.00 24.73 19.34 o -3 2 1 1856.33 1528.46 49.93 o -2 2 1 1912.56 1954.74 232.92 o -1 2 1 28.01 34.28 11.41 o 1 2 1 4.82 2.23 6.15 o 2 2 1 2897.31 2841.29 321.85 o 3 2 1 155.72 156.39 22.90 o 4 2 1 2116.55 1715.61 75.92 o 5 2 1 1221.78 1070.81 69.82 o 6 2 1 60.06 89.99 50.06 o -6 3 1 602.40 616.51 70.65 o -5 3 1 202.77 231.34 43.70 o -4 3 1 6.44 17.80 15.83 o -3 3 1 3215.30 2772.00 66.29 o -2 3 1 12.45 17.97 15.25 o -1 3 1 422.37 515.07 28.13 o 0 3 1 2576.59 2475.71 78.11 o 1 3 1 1041.02 1114.03 62.31 o 2 3 1 102.66 135.79 22.86 o 3 3 1 316.46 275.53 27.87 o 4 3 1 472.18 435.93 38.75 o 5 3 1 156.64 164.62 39.39 o 6 3 1 75.40 36.24 33.25 o -6 4 1 549.38 551.42 76.49 o -5 4 1 84.31 138.18 34.89 o -4 4 1 100.96 88.34 22.84 o -3 4 1 79.68 145.67 27.84 o -2 4 1 273.08 329.34 40.45 o -1 4 1 1182.28 1294.72 101.87 o 0 4 1 79727.35 81073.89 1950.50 o 1 4 1 1060.84 1110.33 57.27 o 2 4 1 1282.19 1469.52 149.75 o 3 4 1 1835.64 1667.62 220.37 o 4 4 1 6244.12 4896.29 103.41 o 5 4 1 623.27 616.80 61.60 o 6 4 1 27.61 53.14 33.82 o -6 5 1 1259.45 1198.49 83.34 o -5 5 1 2.94 13.70 20.73 o -4 5 1 234.54 225.84 31.63 o -3 5 1 719.96 833.53 49.90 o -2 5 1 135.11 134.51 24.71 o -1 5 1 951.03 1013.58 60.49 o 0 5 1 2118.99 2087.58 36.93 o 1 5 1 1071.86 1046.68 46.42 o 2 5 1 67.25 97.27 22.92 o 3 5 1 96.70 113.86 26.91 o 4 5 1 411.18 346.19 36.87 o 5 5 1 17.32 42.29 22.01 o 6 5 1 10.02 45.26 31.03 o -6 6 1 382.82 462.79 62.74 o -5 6 1 185.42 184.67 33.01 o -4 6 1 789.77 796.69 80.07 o -3 6 1 15.41 30.22 20.26 o -2 6 1 85.25 136.80 25.99 o -1 6 1 0.14 2.78 10.28 o 0 6 1 2332.51 2361.41 67.16 o 1 6 1 7.93 15.59 11.25 o 2 6 1 44.15 63.75 12.85 o 3 6 1 20.39 25.19 20.81 o 4 6 1 2202.78 2105.23 210.65 o 5 6 1 0.28 31.52 21.13 o 6 6 1 109.73 132.85 41.40 o -6 7 1 47.46 54.90 31.30 o -5 7 1 170.13 142.82 31.10 o -4 7 1 485.03 564.44 55.89 o -3 7 1 222.76 348.95 53.82 o -2 7 1 987.99 1069.93 39.50 o -1 7 1 702.59 693.37 38.29 o 0 7 1 7127.89 7226.24 98.91 o 1 7 1 849.02 806.94 28.92 o 2 7 1 907.25 946.74 47.48 o 3 7 1 397.58 434.82 45.13 o 4 7 1 219.78 216.31 40.43 o 5 7 1 99.96 97.03 28.65 o 6 7 1 180.49 181.01 38.64 o -6 8 1 17.22 42.04 28.66 o -5 8 1 821.02 720.58 54.24 o -4 8 1 4551.00 4333.49 388.09 o -3 8 1 11.53 35.17 17.69 o -2 8 1 19.02 27.99 15.83 o -1 8 1 4989.45 5114.86 212.06 o 0 8 1 2539.38 2652.18 58.18 o 1 8 1 3068.31 3026.71 124.66 o 2 8 1 151.40 173.52 19.48 o 3 8 1 948.47 958.40 103.82 o 4 8 1 29.61 46.10 25.67 o 5 8 1 401.94 360.92 44.75 o 6 8 1 923.81 826.84 64.20 o -6 9 1 360.69 395.54 50.78 o -5 9 1 1029.10 817.53 113.27 o -4 9 1 73.46 81.98 32.31 o -3 9 1 4727.95 4951.15 327.56 o -2 9 1 723.41 743.04 42.05 o -1 9 1 4253.30 4135.55 102.27 o 0 9 1 54.85 43.70 15.50 o 1 9 1 3568.92 3366.10 100.15 o 2 9 1 293.55 265.95 24.09 o 3 9 1 25.13 48.78 28.66 o 4 9 1 262.35 347.45 51.07 o 5 9 1 39.97 33.15 38.05 o 6 9 1 445.19 391.09 51.47 o -6 10 1 0.04 17.84 24.37 o -5 10 1 630.18 598.54 121.05 o -4 10 1 496.99 474.42 57.85 o -3 10 1 946.71 985.91 105.32 o -2 10 1 910.46 946.49 60.90 o -1 10 1 15.67 52.09 17.18 o 0 10 1 1270.59 1148.34 40.26 o 1 10 1 0.22 25.98 15.32 o 2 10 1 1568.73 1461.34 45.65 o 3 10 1 316.02 318.72 48.07 o 4 10 1 90.71 108.93 36.84 o 5 10 1 177.69 240.36 50.40 o 6 10 1 167.98 109.02 32.54 o -6 11 1 8.19 26.84 29.19 o -5 11 1 36.97 55.20 34.07 o -4 11 1 77.22 103.15 35.95 o -3 11 1 12025.85 11931.66 891.97 o -2 11 1 136.29 176.11 28.36 o -1 11 1 1333.41 1221.15 43.56 o 0 11 1 1239.99 1059.80 40.74 o 1 11 1 541.83 506.92 32.20 o 2 11 1 358.98 397.77 31.29 o 3 11 1 323.54 331.78 82.71 o 4 11 1 7.90 56.80 35.27 o 5 11 1 67.14 46.33 34.55 o -5 12 1 1.82 8.66 32.16 o -4 12 1 154.96 118.25 40.25 o -3 12 1 2906.12 2706.17 294.38 o -2 12 1 1229.24 1227.64 47.05 o -1 12 1 190.02 221.56 26.94 o 0 12 1 0.29 78.97 21.55 o 1 12 1 1.87 23.52 18.37 o 2 12 1 1528.55 1399.56 49.49 o 3 12 1 88.00 125.46 40.89 o 4 12 1 136.99 159.61 43.80 o 5 12 1 161.45 117.23 86.81 o -5 13 1 3.62 45.78 35.88 o -4 13 1 34.04 29.28 36.33 o -3 13 1 1693.83 1446.06 140.60 o -2 13 1 473.67 532.91 39.72 o -1 13 1 290.25 286.29 31.27 o 0 13 1 679.09 629.93 37.89 o 1 13 1 42.67 37.60 20.37 o 2 13 1 35.56 92.62 29.85 o 3 13 1 1328.07 1196.45 83.10 o 4 13 1 200.04 247.70 50.58 o 5 13 1 13.68 114.27 50.89 o -5 14 1 677.05 674.68 79.72 o -4 14 1 41.42 44.86 39.50 o -3 14 1 50.41 76.32 36.89 o -2 14 1 383.65 430.12 42.89 o -1 14 1 351.36 373.59 35.27 o 0 14 1 1146.05 1111.21 58.65 o 1 14 1 120.49 94.32 25.91 o 2 14 1 277.15 322.76 42.29 o 3 14 1 526.86 572.60 100.56 o 4 14 1 47.88 76.79 39.66 o 5 14 1 1194.50 1082.24 88.65 o -5 15 1 119.34 209.17 79.59 o -4 15 1 271.70 312.08 76.57 o -3 15 1 70.95 169.62 67.40 o -2 15 1 241.36 248.42 71.70 o -1 15 1 79.55 100.45 25.75 o 0 15 1 762.69 671.35 41.96 o 1 15 1 13.47 52.22 22.87 o 2 15 1 564.01 565.74 52.99 o 3 15 1 794.37 851.57 93.68 o 4 15 1 261.72 287.69 86.70 o 5 15 1 4.87 49.69 63.54 o -4 16 1 1123.99 941.44 91.29 o -3 16 1 2.52 14.41 37.28 o -2 16 1 38.46 114.41 44.15 o -1 16 1 919.75 842.22 46.86 o 0 16 1 102.22 153.70 29.17 o 1 16 1 518.61 500.30 41.17 o 2 16 1 316.62 321.56 48.70 o 3 16 1 1.01 6.79 36.36 o 4 16 1 15.92 43.44 42.04 o -4 17 1 38.76 40.77 46.62 o -3 17 1 0.06 60.95 52.06 o -2 17 1 577.90 504.20 94.87 o -1 17 1 1004.56 942.48 50.40 o 0 17 1 229.78 266.95 34.51 o 1 17 1 1095.16 992.15 71.64 o 2 17 1 199.24 307.46 45.52 o 3 17 1 86.31 191.25 50.08 o 4 17 1 110.82 142.36 54.50 o -3 18 1 286.79 236.33 81.72 o -2 18 1 111.72 204.58 49.89 o -1 18 1 118.31 140.95 33.53 o 0 18 1 3137.72 2383.87 106.14 o 1 18 1 14.35 132.86 38.42 o 2 18 1 181.52 203.89 42.02 o 3 18 1 651.63 587.18 75.09 o -3 19 1 34.07 133.41 51.23 o -2 19 1 25.08 63.41 40.08 o -1 19 1 9.32 164.10 30.30 o 0 19 1 94.98 130.29 30.02 o 1 19 1 30.59 93.36 33.99 o 2 19 1 53.44 97.28 44.47 o 3 19 1 9.48 44.81 74.80 o -2 20 1 59.58 182.26 64.85 o -1 20 1 1.11 127.37 34.24 o 0 20 1 40.10 114.79 29.01 o 1 20 1 140.68 276.47 44.92 o 2 20 1 0.97 86.65 47.38 o -1 21 1 0.12 100.42 38.88 o 0 21 1 249.08 267.24 38.40 o 1 21 1 821.27 719.38 66.81 o -6 0 2 1860.22 1394.67 123.27 o -5 0 2 2099.64 1691.12 119.82 o -4 0 2 24.40 28.92 29.62 o -3 0 2 1219.32 950.83 67.60 o -2 0 2 125.96 104.77 26.76 o -1 0 2 888.18 821.66 36.69 o 1 0 2 2321.97 2063.13 182.67 o 2 0 2 461.67 411.65 25.15 o 3 0 2 38.32 7.53 23.33 o 4 0 2 2784.37 2326.17 123.44 o 5 0 2 152.78 118.70 45.41 o 6 0 2 237.84 281.52 77.73 o -6 1 2 2185.15 1976.63 103.34 o -5 1 2 2006.09 1628.75 83.44 o -4 1 2 110.79 102.26 28.22 o -3 1 2 186.81 196.51 28.17 o -2 1 2 1153.68 918.35 32.44 o -1 1 2 0.91 5.79 9.27 o 1 1 2 1012.98 968.39 34.67 o 2 1 2 523.54 437.31 29.00 o 3 1 2 147.69 141.99 21.86 o 4 1 2 568.22 607.22 53.08 o 5 1 2 2641.81 2224.97 98.08 o 6 1 2 251.98 212.65 50.47 o -6 2 2 1201.03 1071.56 78.78 o -5 2 2 147.92 169.04 38.06 o -4 2 2 0.31 6.27 19.34 o -3 2 2 170.34 208.68 24.85 o -2 2 2 901.89 762.13 44.52 o -1 2 2 7667.61 8613.89 688.83 o 1 2 2 0.17 1.82 6.13 o 2 2 2 1357.52 1442.21 88.47 o 3 2 2 165.86 153.68 22.27 o 4 2 2 476.72 473.65 40.02 o 5 2 2 56.85 60.74 30.21 o 6 2 2 131.93 116.20 43.68 o -6 3 2 180.37 161.09 43.68 o -5 3 2 855.45 807.44 61.46 o -4 3 2 1301.24 1109.94 50.48 o -3 3 2 1987.55 1591.11 51.03 o -2 3 2 145.82 147.50 22.72 o -1 3 2 12011.80 14563.32 1424.83 o 0 3 2 2526.78 2365.93 60.66 o 1 3 2 87.40 114.36 9.01 o 2 3 2 1773.28 1947.23 144.96 o 3 3 2 553.88 487.53 54.96 o 4 3 2 1159.24 923.67 48.59 o 5 3 2 56.62 57.25 27.61 o 6 3 2 16.59 23.42 35.66 o -6 4 2 126.96 165.94 44.23 o -5 4 2 93.18 138.14 35.57 o -4 4 2 113.52 139.72 25.89 o -3 4 2 1198.72 1242.18 106.60 o -2 4 2 17.66 30.29 16.56 o -1 4 2 10638.58 12528.44 1121.51 o 0 4 2 11323.01 11370.27 222.23 o 1 4 2 7.64 14.07 6.73 o 2 4 2 1611.77 1761.03 56.45 o 3 4 2 2724.53 2758.94 251.94 o 4 4 2 181.49 185.64 29.01 o 5 4 2 15.91 27.77 21.46 o 6 4 2 9.84 26.13 31.20 o -6 5 2 41.31 91.58 41.32 o -5 5 2 373.08 402.63 43.38 o -4 5 2 701.66 553.97 41.19 o -3 5 2 2378.68 2492.36 268.10 o -2 5 2 254.59 377.58 40.67 o -1 5 2 13345.94 15151.01 996.31 o 0 5 2 902.22 864.89 26.03 o 1 5 2 208.33 214.68 14.67 o 2 5 2 2490.90 2701.13 182.72 o 3 5 2 348.90 408.24 41.67 o 4 5 2 317.43 297.53 35.31 o 5 5 2 327.81 338.09 41.33 o 6 5 2 229.86 268.04 52.99 o -6 6 2 537.96 569.24 68.99 o -5 6 2 100.36 114.15 28.02 o -4 6 2 178.95 165.37 42.22 o -3 6 2 60.19 91.83 25.80 o -2 6 2 1580.80 1728.00 126.93 o -1 6 2 1296.71 1337.79 58.78 o 0 6 2 105.34 126.76 15.82 o 1 6 2 2213.36 2084.22 70.46 o 2 6 2 66.10 67.64 13.07 o 3 6 2 306.56 328.21 57.96 o 4 6 2 196.45 239.24 42.10 o 5 6 2 460.49 425.83 46.10 o 6 6 2 502.51 505.65 74.93 o -6 7 2 0.38 36.99 31.50 o -5 7 2 227.35 226.65 36.40 o -4 7 2 702.43 739.87 56.37 o -3 7 2 1395.43 1503.51 132.85 o -2 7 2 451.40 529.89 31.37 o -1 7 2 24.53 44.18 16.43 o 0 7 2 1069.49 971.76 61.09 o 1 7 2 723.55 687.71 26.04 o 2 7 2 1024.08 1076.20 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