#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235439.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_2235439_Fobs loop_ _publ_author_name 'Ford, David K.' 'Young Jr, Victor G.' 'Barany, George' _publ_section_title ; Bis[(methylsulfanyl)carbonyl]disulfane ; _journal_coeditor_code GW2119 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2102 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.875 _cell_angle_beta 92.154 _cell_angle_gamma 101.481 _cell_length_a 5.3300 _cell_length_b 8.6935 _cell_length_c 9.9166 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file gw2119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10104a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.66 _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, -z' 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 16.14 16.98 0.39 o 2 0 0 1835.08 1873.92 28.93 o 3 0 0 41.97 43.93 1.14 o 4 0 0 55.66 54.70 1.48 o 5 0 0 53.41 50.15 2.53 o 6 0 0 40.13 44.88 2.67 o -6 1 0 26.38 25.07 2.03 o -5 1 0 585.35 544.66 12.38 o -4 1 0 499.55 479.21 8.49 o -3 1 0 96.07 103.09 1.97 o -2 1 0 164.50 182.92 2.84 o -1 1 0 1186.04 1307.05 24.41 o 0 1 0 1649.32 1693.65 22.34 o 1 1 0 249.14 259.35 3.71 o 2 1 0 78.38 82.77 1.55 o 3 1 0 17.16 17.69 0.70 o 4 1 0 175.33 174.26 3.93 o 5 1 0 0.35 2.47 0.94 o 6 1 0 444.06 434.71 11.03 o -6 2 0 92.52 93.45 3.95 o -5 2 0 1736.90 1742.72 29.14 o -4 2 0 232.08 226.51 4.73 o -3 2 0 63.32 74.67 2.00 o -2 2 0 43.73 41.80 1.22 o -1 2 0 2598.41 2652.12 34.80 o 0 2 0 3757.65 3795.49 49.94 o 1 2 0 58.19 60.13 1.14 o 2 2 0 3146.94 3215.96 42.37 o 3 2 0 122.59 122.57 2.93 o 4 2 0 38.34 40.53 1.67 o 5 2 0 15.29 18.37 1.62 o 6 2 0 691.16 690.18 16.06 o -6 3 0 102.97 110.27 4.32 o -5 3 0 209.18 196.44 4.61 o -4 3 0 113.91 112.03 2.93 o -3 3 0 369.05 352.59 6.43 o -2 3 0 111.55 123.10 2.14 o -1 3 0 694.35 771.35 10.54 o 0 3 0 723.75 720.56 9.89 o 1 3 0 1772.28 1865.16 24.72 o 2 3 0 1873.53 1823.23 24.42 o 3 3 0 47.80 55.10 1.87 o 4 3 0 675.37 650.20 12.61 o 5 3 0 65.21 72.46 3.29 o 6 3 0 0.14 0.75 1.79 o -6 4 0 369.60 377.96 7.95 o -5 4 0 204.49 209.33 4.90 o -4 4 0 153.43 139.23 3.46 o -3 4 0 2246.86 2229.08 34.58 o -2 4 0 69.88 79.34 1.65 o -1 4 0 1.45 4.47 0.54 o 0 4 0 42.22 43.00 1.10 o 1 4 0 672.56 681.67 9.62 o 2 4 0 37.60 28.74 1.23 o 3 4 0 39.77 33.42 1.50 o 4 4 0 1.36 0.49 0.67 o 5 4 0 260.37 267.44 6.23 o -6 5 0 99.95 102.07 3.46 o -5 5 0 216.29 200.36 4.88 o -4 5 0 102.26 99.97 2.89 o -3 5 0 465.65 461.34 8.36 o -2 5 0 798.69 820.11 11.57 o -1 5 0 43.77 48.64 1.30 o 0 5 0 1811.22 1847.25 24.83 o 1 5 0 27.80 20.78 0.84 o 2 5 0 164.62 156.77 3.67 o 3 5 0 475.97 439.78 8.40 o 4 5 0 304.41 286.87 6.37 o 5 5 0 47.61 48.78 2.42 o -6 6 0 76.72 79.03 3.08 o -5 6 0 79.17 80.28 2.83 o -4 6 0 124.93 120.25 3.34 o -3 6 0 4.50 4.18 0.75 o -2 6 0 388.63 404.13 6.35 o -1 6 0 21.62 19.22 0.87 o 0 6 0 826.19 800.89 11.49 o 1 6 0 14.40 14.33 1.00 o 2 6 0 19.16 19.36 1.20 o 3 6 0 639.38 623.56 11.47 o 4 6 0 76.21 84.11 4.01 o -6 7 0 279.41 288.65 8.45 o -5 7 0 500.59 488.54 9.70 o -4 7 0 92.60 97.27 3.07 o -3 7 0 21.76 19.37 1.26 o -2 7 0 109.03 128.50 3.29 o -1 7 0 8.45 9.14 0.77 o 0 7 0 5.97 7.53 0.87 o 1 7 0 2.44 1.86 0.91 o 2 7 0 291.35 282.80 7.89 o 3 7 0 52.27 51.04 2.99 o 4 7 0 8.18 10.25 2.98 o -5 8 0 149.77 148.02 5.53 o -4 8 0 40.67 41.24 2.60 o -3 8 0 26.15 23.58 1.83 o -2 8 0 16.55 16.44 1.57 o -1 8 0 306.24 323.44 6.68 o 0 8 0 395.81 388.23 9.76 o 1 8 0 59.61 64.40 3.17 o 2 8 0 786.21 795.70 18.20 o 3 8 0 40.70 38.12 2.87 o -4 9 0 0.04 0.12 1.22 o -3 9 0 381.67 390.22 10.16 o -2 9 0 21.62 21.39 1.88 o -1 9 0 64.43 67.97 3.25 o 0 9 0 561.11 569.05 13.68 o 1 9 0 201.84 203.47 6.61 o 2 9 0 159.75 166.00 6.17 o -3 10 0 698.03 732.95 17.11 o -2 10 0 190.81 188.92 6.23 o -1 10 0 8.74 5.40 2.52 o 0 10 0 0.58 1.05 1.96 o -1 -10 1 587.96 638.56 15.62 o 0 -10 1 24.85 25.88 2.36 o 1 -10 1 13.68 14.76 1.94 o 2 -10 1 0.80 0.17 1.25 o 3 -10 1 12.94 14.97 2.03 o 4 -10 1 9.71 15.43 2.66 o -2 -9 1 111.35 108.02 4.62 o -1 -9 1 9.70 10.53 1.58 o 0 -9 1 29.92 33.15 2.27 o 1 -9 1 373.31 377.23 7.77 o 2 -9 1 7.34 6.37 1.37 o 3 -9 1 120.49 129.73 4.86 o 4 -9 1 6.81 4.96 1.53 o 5 -9 1 133.43 155.60 8.48 o -3 -8 1 86.39 86.81 4.11 o -2 -8 1 57.20 55.19 3.03 o -1 -8 1 359.37 364.60 9.54 o 0 -8 1 6.61 6.66 1.22 o 1 -8 1 1162.89 1213.52 20.28 o 2 -8 1 23.39 25.74 1.82 o 3 -8 1 347.77 343.00 8.98 o 4 -8 1 72.14 73.02 3.48 o 5 -8 1 138.55 143.03 5.39 o -4 -7 1 402.79 405.68 11.15 o -3 -7 1 10.40 10.76 1.77 o -2 -7 1 31.43 29.30 2.04 o -1 -7 1 37.33 34.45 2.07 o 0 -7 1 651.60 646.25 11.39 o 1 -7 1 385.88 380.63 7.29 o 2 -7 1 12.30 12.68 1.25 o 3 -7 1 30.41 33.22 1.64 o 4 -7 1 394.09 402.33 8.12 o 5 -7 1 5.78 5.53 1.16 o 6 -7 1 53.35 57.63 2.67 o -4 -6 1 565.89 586.22 14.29 o -3 -6 1 443.90 418.38 10.54 o -2 -6 1 53.04 49.74 2.49 o -1 -6 1 576.61 568.04 8.45 o 0 -6 1 409.91 424.79 6.51 o 1 -6 1 71.42 75.52 1.77 o 2 -6 1 19.65 14.15 0.93 o 3 -6 1 521.98 530.55 9.47 o 4 -6 1 202.71 198.15 4.61 o 5 -6 1 0.43 0.09 0.77 o 6 -6 1 0.17 1.47 1.14 o -5 -5 1 326.21 323.80 7.26 o -4 -5 1 29.87 32.11 1.73 o -3 -5 1 209.66 205.73 4.65 o -2 -5 1 2.45 1.72 0.56 o -1 -5 1 2635.60 2598.56 34.56 o 0 -5 1 16.34 12.59 0.63 o 1 -5 1 1368.53 1430.88 19.36 o 2 -5 1 1956.54 1986.95 26.61 o 3 -5 1 926.09 883.93 14.62 o 4 -5 1 58.19 57.90 2.07 o 5 -5 1 199.58 194.58 4.74 o 6 -5 1 617.27 616.46 11.73 o -5 -4 1 229.47 232.36 5.61 o -4 -4 1 193.38 197.44 4.67 o -3 -4 1 99.48 92.10 2.60 o -2 -4 1 879.54 870.28 12.15 o -1 -4 1 6.20 8.06 0.47 o 0 -4 1 369.36 405.83 5.89 o 1 -4 1 600.10 608.49 9.87 o 2 -4 1 1933.03 1969.81 26.27 o 3 -4 1 28.65 29.88 1.29 o 4 -4 1 9.44 10.96 0.90 o 5 -4 1 177.09 176.46 4.34 o 6 -4 1 284.83 284.56 6.46 o -6 -3 1 209.28 201.87 6.58 o -5 -3 1 3.91 6.18 1.29 o -4 -3 1 72.66 69.76 2.31 o -3 -3 1 278.56 295.09 5.75 o -2 -3 1 110.63 116.56 2.15 o -1 -3 1 1612.74 1644.55 21.87 o 0 -3 1 52.68 52.49 1.06 o 1 -3 1 11164.93 10432.41 162.04 o 2 -3 1 292.97 311.97 5.52 o 3 -3 1 244.03 234.90 4.61 o 4 -3 1 231.53 222.36 4.70 o 5 -3 1 68.40 73.17 2.47 o 6 -3 1 3.75 5.54 1.27 o -6 -2 1 47.83 46.21 2.84 o -5 -2 1 2.87 4.63 1.08 o -4 -2 1 324.46 313.16 6.21 o -3 -2 1 1078.05 1122.29 15.44 o -2 -2 1 15.21 18.33 0.62 o -1 -2 1 280.34 265.22 3.86 o 0 -2 1 123.50 120.67 1.87 o 1 -2 1 2356.61 2374.29 31.16 o 2 -2 1 729.55 742.90 10.19 o 3 -2 1 233.85 232.28 3.71 o 4 -2 1 497.71 492.95 8.83 o 5 -2 1 187.47 193.34 5.72 o 6 -2 1 64.66 61.16 3.14 o -6 -1 1 346.38 340.15 9.15 o -5 -1 1 7.44 7.36 1.24 o -4 -1 1 2725.37 2708.79 42.13 o -3 -1 1 22.63 20.50 0.76 o -2 -1 1 15.89 13.82 0.70 o -1 -1 1 2089.23 2221.15 29.14 o 0 -1 1 22.39 23.91 0.57 o 1 -1 1 1724.64 1740.21 22.86 o 2 -1 1 1290.77 1334.76 17.83 o 3 -1 1 1552.81 1578.37 21.83 o 4 -1 1 98.50 96.52 2.60 o 5 -1 1 43.40 41.15 2.30 o 6 -1 1 6.71 6.10 1.42 o -6 0 1 199.84 202.24 6.40 o -5 0 1 7.66 7.38 1.18 o -4 0 1 923.46 878.49 14.46 o -3 0 1 258.17 261.03 4.13 o -2 0 1 243.18 233.09 3.54 o -1 0 1 104.60 106.14 1.50 o 0 0 1 376.28 410.06 10.97 o 1 0 1 1915.71 1902.35 25.02 o 2 0 1 2023.95 2097.58 27.72 o 3 0 1 2671.85 2566.19 34.07 o 4 0 1 40.86 39.22 1.53 o 5 0 1 98.83 92.33 3.62 o 6 0 1 52.80 52.69 3.00 o -6 1 1 0.17 2.29 1.18 o -5 1 1 133.26 134.48 3.48 o -4 1 1 570.07 576.10 9.98 o -3 1 1 131.97 139.35 2.47 o -2 1 1 3062.25 3077.56 40.39 o -1 1 1 674.47 733.26 8.78 o 0 1 1 190.49 188.56 3.17 o 1 1 1 5.58 3.55 0.31 o 2 1 1 1590.36 1643.03 22.29 o 3 1 1 345.92 321.38 5.28 o 4 1 1 47.35 48.29 1.80 o 5 1 1 41.00 40.96 2.39 o 6 1 1 4.26 3.79 1.35 o -6 2 1 65.50 64.74 3.22 o -5 2 1 8.26 9.83 1.01 o -4 2 1 1310.38 1317.85 21.17 o -3 2 1 97.04 97.54 2.52 o -2 2 1 780.94 779.34 10.72 o -1 2 1 496.65 522.24 7.25 o 0 2 1 77.28 85.30 1.52 o 1 2 1 325.53 362.80 5.23 o 2 2 1 67.30 62.95 1.76 o 3 2 1 7.07 9.84 0.78 o 4 2 1 516.36 499.75 9.23 o 5 2 1 117.07 110.98 4.18 o 6 2 1 69.35 71.99 3.67 o -6 3 1 2.66 2.37 0.99 o -5 3 1 331.25 332.73 6.79 o -4 3 1 221.91 214.17 4.64 o -3 3 1 392.35 383.28 6.96 o -2 3 1 611.29 628.46 8.86 o -1 3 1 1424.77 1523.87 20.37 o 0 3 1 21.95 24.27 0.74 o 1 3 1 1161.76 1178.16 15.96 o 2 3 1 399.46 377.95 6.89 o 3 3 1 362.65 328.22 6.45 o 4 3 1 1221.91 1171.54 19.57 o 5 3 1 136.51 134.37 4.84 o -6 4 1 489.70 480.71 9.62 o -5 4 1 232.18 236.95 5.41 o -4 4 1 1060.43 1022.14 17.02 o -3 4 1 3.71 3.65 0.68 o -2 4 1 9.95 8.94 0.60 o -1 4 1 1076.31 1119.75 15.33 o 0 4 1 236.12 232.39 3.78 o 1 4 1 2.59 4.35 0.42 o 2 4 1 244.95 212.35 4.50 o 3 4 1 11.07 13.32 1.05 o 4 4 1 149.37 148.49 4.00 o 5 4 1 69.99 66.98 2.41 o -6 5 1 425.62 437.80 9.04 o -5 5 1 33.98 31.38 1.46 o -4 5 1 869.10 840.08 14.44 o -3 5 1 0.15 0.59 0.54 o -2 5 1 670.42 681.58 9.87 o -1 5 1 334.55 322.54 5.14 o 0 5 1 1247.10 1254.12 17.26 o 1 5 1 797.51 797.23 13.39 o 2 5 1 0.58 1.10 0.54 o 3 5 1 1061.04 1042.76 17.74 o 4 5 1 27.06 29.59 1.75 o 5 5 1 0.83 3.13 2.14 o -6 6 1 12.02 11.69 1.54 o -5 6 1 0.32 -0.81 0.81 o -4 6 1 366.65 355.28 7.22 o -3 6 1 75.83 81.74 2.51 o -2 6 1 262.62 235.60 4.17 o -1 6 1 105.83 104.20 2.33 o 0 6 1 503.45 514.10 7.84 o 1 6 1 554.42 529.86 9.56 o 2 6 1 640.86 628.39 11.32 o 3 6 1 149.38 145.87 4.01 o 4 6 1 130.57 145.46 4.30 o -5 7 1 156.31 150.45 4.33 o -4 7 1 772.82 778.03 13.86 o -3 7 1 36.23 39.22 1.81 o -2 7 1 1130.63 1097.32 19.10 o -1 7 1 0.09 0.04 0.51 o 0 7 1 74.01 78.58 2.45 o 1 7 1 202.72 207.88 4.81 o 2 7 1 47.00 42.66 2.57 o 3 7 1 26.44 28.57 2.28 o -5 8 1 238.35 233.35 5.83 o -4 8 1 439.64 456.69 9.17 o -3 8 1 86.23 89.84 3.74 o -2 8 1 105.69 105.16 3.96 o -1 8 1 53.55 52.81 2.12 o 0 8 1 9.51 8.90 1.41 o 1 8 1 8.27 9.91 1.64 o 2 8 1 679.81 678.29 22.63 o -4 9 1 33.83 33.21 2.51 o -3 9 1 17.12 20.82 2.03 o -2 9 1 228.98 235.79 6.97 o -1 9 1 19.16 21.62 2.08 o 0 9 1 343.67 339.21 9.23 o 1 9 1 1.28 1.89 1.33 o -3 10 1 165.67 165.35 8.32 o -2 10 1 361.27 391.24 15.16 o -1 10 1 291.22 302.62 12.48 o 0 10 1 151.06 169.21 6.12 o 1 -11 2 75.01 79.13 5.69 o 2 -11 2 550.58 585.98 14.47 o -1 -10 2 60.61 64.25 3.51 o 0 -10 2 75.10 77.32 3.76 o 1 -10 2 387.97 400.01 10.44 o 2 -10 2 529.26 539.39 13.22 o 3 -10 2 0.00 -0.57 1.34 o 4 -10 2 19.57 20.84 2.27 o -2 -9 2 91.11 87.01 4.10 o -1 -9 2 148.99 155.96 5.50 o 0 -9 2 78.44 81.40 3.59 o 1 -9 2 82.04 85.69 2.85 o 2 -9 2 11.50 12.46 1.48 o 3 -9 2 48.49 47.24 2.76 o 4 -9 2 469.71 471.77 12.09 o 5 -9 2 20.86 23.68 3.36 o -3 -8 2 20.79 19.93 2.03 o -2 -8 2 142.17 137.60 5.01 o -1 -8 2 0.04 -0.19 0.91 o 0 -8 2 377.44 387.39 7.66 o 1 -8 2 119.85 102.93 3.01 o 2 -8 2 234.13 230.61 6.55 o 3 -8 2 1009.95 980.46 21.03 o 4 -8 2 341.46 345.26 9.31 o 5 -8 2 5.14 2.57 1.45 o -4 -7 2 102.10 106.98 4.68 o -3 -7 2 81.08 81.77 3.74 o -2 -7 2 14.22 13.39 1.44 o -1 -7 2 889.79 878.25 18.91 o 0 -7 2 7.16 9.13 0.90 o 1 -7 2 54.88 42.50 1.67 o 2 -7 2 11.75 8.98 0.85 o 3 -7 2 1264.51 1256.63 25.85 o 4 -7 2 35.59 35.71 1.75 o 5 -7 2 9.13 9.90 1.81 o 6 -7 2 90.45 87.46 4.12 o -4 -6 2 18.88 17.95 1.87 o -3 -6 2 101.07 101.52 3.97 o -2 -6 2 628.21 583.82 13.31 o -1 -6 2 805.50 809.00 13.72 o 0 -6 2 339.07 329.13 6.27 o 1 -6 2 76.26 67.58 1.59 o 2 -6 2 958.51 1002.56 14.04 o 3 -6 2 342.37 326.55 5.37 o 4 -6 2 0.89 2.72 0.75 o 5 -6 2 409.56 402.07 8.13 o 6 -6 2 8.12 10.95 1.39 o -5 -5 2 7.59 9.12 1.67 o -4 -5 2 0.04 1.28 0.83 o -3 -5 2 1.19 1.28 0.62 o -2 -5 2 502.74 494.27 8.73 o -1 -5 2 100.16 98.54 2.00 o 0 -5 2 1158.75 1178.23 16.07 o 1 -5 2 0.06 1.05 0.54 o 2 -5 2 1662.49 1673.45 23.62 o 3 -5 2 409.52 404.16 7.38 o 4 -5 2 7.51 6.76 0.83 o 5 -5 2 787.30 728.13 12.97 o 6 -5 2 126.60 132.62 3.99 o -5 -4 2 657.32 639.79 11.90 o -4 -4 2 46.97 47.00 1.92 o -3 -4 2 1474.32 1408.45 23.54 o -2 -4 2 1.08 1.88 0.39 o -1 -4 2 46.92 47.76 1.14 o 0 -4 2 1192.39 1227.08 18.97 o 1 -4 2 10.32 10.14 0.53 o 2 -4 2 64.76 69.03 1.47 o 3 -4 2 228.78 237.51 4.84 o 4 -4 2 527.02 526.11 9.45 o 5 -4 2 68.12 67.61 2.42 o 6 -4 2 173.80 175.63 5.86 o -6 -3 2 9.97 7.04 1.79 o -5 -3 2 751.01 754.70 13.74 o -4 -3 2 108.63 104.33 2.91 o -3 -3 2 952.75 917.77 12.91 o -2 -3 2 39.50 47.72 1.17 o -1 -3 2 8.66 9.41 0.44 o 0 -3 2 47.85 50.39 1.32 o 1 -3 2 30.25 26.92 0.71 o 2 -3 2 450.72 447.04 6.44 o 3 -3 2 907.98 913.85 12.67 o 4 -3 2 831.63 758.09 12.83 o 5 -3 2 29.04 29.89 1.54 o 6 -3 2 48.02 43.62 2.66 o -6 -2 2 53.69 51.30 2.96 o -5 -2 2 161.79 153.47 4.94 o -4 -2 2 39.09 37.36 1.54 o -3 -2 2 193.09 209.89 3.57 o -2 -2 2 35.81 40.47 0.94 o -1 -2 2 424.21 409.57 5.76 o 0 -2 2 210.52 239.76 4.14 o 1 -2 2 3670.08 3735.87 48.75 o 2 -2 2 1001.98 1028.71 13.95 o 3 -2 2 1510.47 1482.28 20.03 o 4 -2 2 453.48 429.10 7.84 o 5 -2 2 52.22 57.55 2.75 o 6 -2 2 4.52 5.54 1.47 o -6 -1 2 28.29 28.86 2.32 o -5 -1 2 104.67 100.51 3.74 o -4 -1 2 156.44 160.36 3.07 o -3 -1 2 3077.85 3097.61 40.95 o -2 -1 2 813.80 891.32 12.17 o -1 -1 2 3332.44 3521.06 46.00 o 0 -1 2 220.94 243.81 3.45 o 1 -1 2 440.28 455.09 6.30 o 2 -1 2 140.16 152.23 2.60 o 3 -1 2 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