#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180978 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/58/2205842.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_2205842_Fobs loop_ _publ_author_name 'Wang, Yan-Ling' 'Yu, Wen-Tao' 'Xu, Dong' 'Wang, Xin-Qiang' 'Zhang, Guang-Hui' 'Feng, Lin' _publ_section_title ; 4,5-Bis(phenylsulfonylthio)-1,3-dithiolane-2-thione ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1432 _journal_page_last o1433 _journal_volume 61 _journal_year 2005 _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 114.338 _cell_angle_gamma 90.000 _cell_length_a 12.3011 _cell_length_b 12.3846 _cell_length_c 14.1870 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ya6243Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0495 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.51 _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 5.05 1.40 0.93 o 2 0 0 763.79 805.12 17.41 o 3 0 0 48.83 34.25 11.54 o 4 0 0 47124.42 52208.03 202.14 o 5 0 0 97.38 48.13 18.21 o 6 0 0 46236.55 53157.94 247.87 o 7 0 0 2.02 12.25 13.52 o 8 0 0 4483.30 4627.36 86.59 o 9 0 0 1.33 15.50 18.74 o 10 0 0 1425.82 1633.63 67.20 o 11 0 0 61.81 10.27 32.80 o 12 0 0 1663.98 1772.00 78.22 o 13 0 0 5.35 -0.72 14.24 o 1 1 0 21862.58 22039.84 187.88 o 2 1 0 114.07 86.19 22.27 o 3 1 0 24433.58 24183.86 286.81 o 4 1 0 62.03 62.51 8.95 o 5 1 0 10812.92 11832.53 72.64 o 6 1 0 455.33 503.33 20.59 o 7 1 0 3739.65 4232.52 53.41 o 8 1 0 1.36 6.79 11.17 o 9 1 0 346.48 412.35 26.28 o 10 1 0 75.17 26.85 20.74 o 11 1 0 857.06 934.53 48.27 o 12 1 0 4.38 12.14 17.48 o 13 1 0 106.77 145.81 43.35 o 0 2 0 891.68 684.85 13.62 o 1 2 0 363.71 306.23 30.00 o 2 2 0 7939.98 7415.96 59.63 o 3 2 0 23.69 30.10 9.73 o 4 2 0 181.09 222.35 17.13 o 5 2 0 5.91 -12.61 12.61 o 6 2 0 2124.32 2381.29 58.54 o 7 2 0 62.82 26.86 19.65 o 8 2 0 148.46 76.61 23.61 o 9 2 0 7.33 -2.34 21.45 o 10 2 0 79.42 44.88 24.69 o 11 2 0 25.51 -5.95 25.95 o 12 2 0 0.23 0.00 15.68 o 13 2 0 0.23 -7.57 14.06 o 1 3 0 4408.05 4105.99 89.65 o 2 3 0 436.77 444.44 16.80 o 3 3 0 11458.47 11592.57 88.37 o 4 3 0 17.14 -6.67 15.86 o 5 3 0 4041.90 4399.66 65.27 o 6 3 0 888.45 1022.64 40.64 o 7 3 0 42.82 21.63 19.82 o 8 3 0 12.89 43.43 20.54 o 9 3 0 275.39 309.21 33.36 o 10 3 0 51.04 14.78 22.71 o 11 3 0 104.84 80.03 38.57 o 12 3 0 69.63 81.82 27.94 o 13 3 0 9.28 -9.73 14.42 o 0 4 0 8524.71 7303.07 63.41 o 1 4 0 21.46 32.38 12.62 o 2 4 0 466.99 351.16 17.15 o 3 4 0 157.17 209.88 15.87 o 4 4 0 863.94 827.37 29.27 o 5 4 0 1605.38 1776.04 44.34 o 6 4 0 1547.52 1748.16 49.74 o 7 4 0 62.02 46.14 16.94 o 8 4 0 45.70 -9.19 30.82 o 9 4 0 44.32 19.46 26.85 o 10 4 0 41.75 15.68 21.09 o 11 4 0 57.44 19.10 25.77 o 12 4 0 58.86 15.86 29.92 o 13 4 0 0.73 -8.83 12.43 o 1 5 0 13533.32 11846.42 386.85 o 2 5 0 51.88 30.64 11.17 o 3 5 0 3915.83 3958.34 59.26 o 4 5 0 175.56 157.22 19.11 o 5 5 0 8331.45 8995.85 102.06 o 6 5 0 76.15 22.89 16.94 o 7 5 0 1136.60 1326.15 48.95 o 8 5 0 96.36 135.54 26.50 o 9 5 0 241.98 302.88 35.70 o 10 5 0 0.15 2.16 18.20 o 11 5 0 373.33 531.37 49.04 o 12 5 0 0.97 -11.35 11.35 o 13 5 0 9.77 19.28 21.81 o 0 6 0 12858.12 12254.79 99.75 o 1 6 0 222.15 265.24 14.04 o 2 6 0 5883.76 5392.65 69.99 o 3 6 0 92.69 114.10 17.85 o 4 6 0 10791.04 11456.72 112.09 o 5 6 0 153.82 127.63 23.07 o 6 6 0 551.89 514.01 32.66 o 7 6 0 28.90 -1.26 21.81 o 8 6 0 2557.98 2717.20 75.13 o 9 6 0 91.10 116.61 26.67 o 10 6 0 563.94 630.02 48.70 o 11 6 0 42.47 2.16 23.79 o 12 6 0 35.53 -3.42 19.82 o 1 7 0 358.00 368.63 16.01 o 2 7 0 105.94 82.56 17.85 o 3 7 0 3728.51 3909.25 68.18 o 4 7 0 2.00 5.05 12.79 o 5 7 0 149.60 95.54 21.45 o 6 7 0 11.43 26.13 17.48 o 7 7 0 6.04 7.75 15.32 o 8 7 0 9.71 12.98 19.46 o 9 7 0 311.71 360.05 39.67 o 10 7 0 11.39 -3.06 19.28 o 11 7 0 5.44 -12.43 12.43 o 12 7 0 19.57 3.42 19.10 o 0 8 0 5517.77 5226.28 76.47 o 1 8 0 0.51 -5.46 9.24 o 2 8 0 12.86 10.27 11.89 o 3 8 0 17.51 9.19 14.06 o 4 8 0 120.15 43.08 22.17 o 5 8 0 464.50 449.30 39.32 o 6 8 0 2998.60 3282.99 79.72 o 7 8 0 130.33 139.69 28.66 o 8 8 0 257.93 299.27 34.61 o 9 8 0 95.47 91.38 27.76 o 10 8 0 52.38 18.56 28.48 o 11 8 0 98.04 100.03 42.53 o 1 9 0 2.70 7.45 14.97 o 2 9 0 15.06 -0.36 19.64 o 3 9 0 132.00 158.08 23.61 o 4 9 0 106.57 62.00 25.41 o 5 9 0 192.57 114.47 34.97 o 6 9 0 6.02 15.86 20.54 o 7 9 0 109.77 105.62 29.38 o 8 9 0 63.51 31.72 28.84 o 9 9 0 138.63 118.06 40.56 o 10 9 0 30.88 29.92 28.47 o 11 9 0 1.85 -15.68 16.58 o 0 10 0 2210.53 1945.85 56.46 o 1 10 0 75.16 16.84 20.19 o 2 10 0 1473.36 1616.71 56.74 o 3 10 0 139.46 91.03 29.20 o 4 10 0 34.07 9.19 19.28 o 5 10 0 4.76 10.27 13.70 o 6 10 0 214.77 253.10 28.66 o 7 10 0 81.91 100.03 26.13 o 8 10 0 104.21 100.21 32.08 o 9 10 0 6.55 11.89 17.66 o 10 10 0 14.41 -3.24 22.53 o 1 11 0 7.34 -5.08 8.36 o 2 11 0 20.30 4.51 14.24 o 3 11 0 898.08 942.46 50.89 o 4 11 0 22.59 -4.69 14.06 o 5 11 0 5.70 8.65 16.94 o 6 11 0 45.22 25.05 22.35 o 7 11 0 0.58 -14.06 14.06 o 8 11 0 25.96 31.36 27.93 o 9 11 0 115.09 151.22 33.88 o 0 12 0 5.99 14.42 15.32 o 1 12 0 38.69 -10.09 11.52 o 2 12 0 64.26 45.60 20.01 o 3 12 0 7.51 9.37 15.50 o 4 12 0 0.03 10.63 15.50 o 5 12 0 17.39 31.36 16.22 o 6 12 0 1.23 -0.54 14.78 o 7 12 0 14.02 1.08 18.02 o 8 12 0 11.36 -14.24 14.24 o 1 13 0 2.64 9.85 9.31 o 2 13 0 16.77 4.33 18.92 o 3 13 0 278.33 269.88 35.16 o 4 13 0 26.25 17.66 26.67 o 5 13 0 6.18 0.90 15.68 o 6 13 0 2.55 10.45 17.66 o 7 13 0 0.13 3.60 19.10 o 0 14 0 0.02 16.40 17.30 o 1 14 0 2.18 -10.30 10.30 o 2 14 0 164.25 202.06 38.39 o 3 14 0 20.38 -13.88 13.88 o 4 14 0 168.46 153.57 42.72 o 5 14 0 0.67 10.27 20.90 o 1 15 0 2.90 -6.61 19.28 o 2 15 0 4.60 -7.03 16.58 o -14 1 1 13.20 41.12 14.16 o -13 1 1 2.27 7.20 11.21 o -12 1 1 1.88 -6.36 13.49 o -11 1 1 224.18 232.24 25.99 o -10 1 1 33.02 25.23 14.80 o -9 1 1 347.48 315.63 24.22 o -8 1 1 41.92 12.67 25.41 o -7 1 1 627.21 703.98 24.20 o -6 1 1 49.56 28.19 9.31 o -5 1 1 869.87 913.78 20.83 o -4 1 1 295.43 328.40 20.12 o -3 1 1 30423.25 29349.17 89.29 o -2 1 1 1033.00 1031.93 44.34 o -1 1 1 7634.90 7299.23 148.55 o 0 1 1 1279.96 1169.15 14.84 o 1 1 1 760.09 770.94 21.32 o 2 1 1 2095.24 2277.12 32.86 o 3 1 1 77565.73 82732.68 247.85 o 4 1 1 952.71 1004.02 21.28 o 5 1 1 658.26 723.18 22.37 o 6 1 1 527.65 578.70 21.85 o 7 1 1 1084.95 1288.96 32.38 o 8 1 1 85.06 61.26 16.22 o 9 1 1 2957.04 3455.20 60.32 o 10 1 1 118.93 100.37 22.35 o 11 1 1 343.40 382.68 27.99 o 12 1 1 13.17 12.75 15.98 o 13 1 1 59.54 48.61 23.14 o -14 2 1 6.03 -8.83 15.32 o -13 2 1 8.42 6.67 15.86 o -12 2 1 269.97 237.79 43.09 o -11 2 1 17.81 3.24 20.72 o -10 2 1 281.17 332.11 33.54 o -9 2 1 19.27 -14.42 14.42 o -8 2 1 943.37 1056.53 43.34 o -7 2 1 590.71 664.48 32.12 o -6 2 1 4978.59 5230.42 75.27 o -5 2 1 216.37 241.47 18.39 o -4 2 1 3900.71 4131.43 55.08 o -3 2 1 2698.77 2859.58 39.81 o -2 2 1 27239.82 27024.73 109.00 o -1 2 1 1360.91 1237.51 48.54 o 0 2 1 9640.64 8929.44 36.26 o 1 2 1 4384.89 4122.05 39.33 o 2 2 1 133.99 59.87 11.00 o 3 2 1 684.51 668.34 23.13 o 4 2 1 4022.58 4322.26 60.29 o 5 2 1 1664.10 1895.18 47.26 o 6 2 1 12.64 -12.25 12.25 o 7 2 1 40.91 17.12 15.32 o 8 2 1 196.94 142.60 27.58 o 9 2 1 48.74 -27.21 27.21 o 10 2 1 658.65 768.88 51.96 o 11 2 1 2.66 33.34 22.17 o 12 2 1 0.91 8.83 19.28 o 13 2 1 0.87 -9.55 11.35 o -13 3 1 10.22 -1.98 18.20 o -12 3 1 22.07 13.52 23.07 o -11 3 1 386.57 333.77 43.64 o -10 3 1 15.43 22.71 23.25 o -9 3 1 85.83 51.19 24.33 o -8 3 1 69.91 64.52 20.19 o -7 3 1 1826.06 1981.29 52.30 o -6 3 1 0.53 1.98 14.78 o -5 3 1 516.95 456.83 24.55 o -4 3 1 215.98 240.95 17.67 o -3 3 1 1779.75 1736.52 33.77 o -2 3 1 307.51 393.64 15.52 o -1 3 1 10328.50 10110.45 46.66 o 0 3 1 16.85 -6.31 8.56 o 1 3 1 6274.15 5942.93 53.95 o 2 3 1 241.55 215.94 15.33 o 3 3 1 2211.45 2248.01 40.88 o 4 3 1 837.89 847.98 32.52 o 5 3 1 4364.62 5244.45 76.41 o 6 3 1 20.04 -0.72 14.96 o 7 3 1 17.11 8.47 16.04 o 8 3 1 276.78 213.30 30.11 o 9 3 1 1.55 -4.51 14.06 o 10 3 1 2.25 -0.90 20.00 o 11 3 1 6.92 32.62 20.18 o 12 3 1 17.87 0.36 17.30 o 13 3 1 10.15 24.15 22.53 o -13 4 1 2.79 2.88 19.64 o -12 4 1 1.50 8.47 19.64 o -11 4 1 2.33 -15.32 15.32 o -10 4 1 7.22 9.01 16.76 o -9 4 1 220.92 259.97 33.17 o -8 4 1 22.89 -8.47 16.94 o -7 4 1 32.47 32.08 19.82 o -6 4 1 396.13 470.99 27.78 o -5 4 1 786.32 832.77 32.69 o -4 4 1 304.83 345.80 19.12 o -3 4 1 3.48 -1.26 8.83 o -2 4 1 413.34 461.93 18.59 o -1 4 1 998.28 1065.15 21.36 o 0 4 1 7024.92 6144.35 41.83 o 1 4 1 1012.19 969.84 20.63 o 2 4 1 1785.14 1816.68 37.55 o 3 4 1 114.24 111.41 14.24 o 4 4 1 1.90 -6.67 10.63 o 5 4 1 41.26 -0.72 19.28 o 6 4 1 3459.24 3833.79 72.65 o 7 4 1 171.15 132.68 25.24 o 8 4 1 122.41 102.56 26.68 o 9 4 1 14.58 -7.03 14.06 o 10 4 1 55.53 79.48 21.81 o 11 4 1 6.72 -15.32 15.32 o 12 4 1 42.49 41.81 25.41 o -13 5 1 40.41 18.74 21.45 o -12 5 1 0.43 4.14 16.76 o -11 5 1 557.10 684.83 52.49 o -10 5 1 228.05 206.96 36.24 o -9 5 1 0.62 -8.65 19.28 o -8 5 1 46.99 8.29 20.37 o -7 5 1 1285.57 1256.00 46.62 o -6 5 1 82.88 85.98 18.93 o -5 5 1 9255.73 9743.07 105.86 o -4 5 1 225.21 244.52 18.03 o -3 5 1 67.21 93.91 13.70 o -2 5 1 533.55 549.55 22.03 o -1 5 1 14976.49 13640.96 72.25 o 0 5 1 0.37 -5.34 7.82 o 1 5 1 7566.34 6721.76 72.09 o 2 5 1 180.06 175.08 15.69 o 3 5 1 2100.11 2351.60 51.31 o 4 5 1 38.70 0.54 17.84 o 5 5 1 1141.65 1218.44 40.30 o 6 5 1 162.18 146.56 25.24 o 7 5 1 3256.46 3806.47 80.88 o 8 5 1 50.63 -8.11 22.53 o 9 5 1 0.22 -5.41 17.30 o 10 5 1 3.14 7.75 21.81 o 11 5 1 192.68 222.62 34.61 o 12 5 1 8.00 9.01 20.00 o -13 6 1 2.02 2.52 14.60 o -12 6 1 239.80 235.97 37.50 o -11 6 1 58.10 50.10 27.39 o -10 6 1 816.64 829.48 52.51 o -9 6 1 1.04 -15.14 15.14 o -8 6 1 11.98 58.93 19.46 o -7 6 1 70.75 66.69 27.22 o -6 6 1 3591.35 3853.01 75.72 o -5 6 1 49.32 65.06 21.63 o -4 6 1 2077.21 2139.28 48.91 o -3 6 1 0.26 -9.19 9.19 o -2 6 1 1195.91 1216.83 34.00 o -1 6 1 45.29 23.60 8.37 o 0 6 1 6821.09 6325.91 50.57 o 1 6 1 538.39 544.63 16.78 o 2 6 1 62.11 57.86 17.12 o 3 6 1 18.31 8.83 15.50 o 4 6 1 785.09 825.10 34.85 o 5 6 1 156.74 179.73 22.53 o 6 6 1 903.22 985.19 43.15 o 7 6 1 163.36 128.53 27.22 o 8 6 1 83.31 73.90 25.23 o 9 6 1 1.51 -4.33 17.12 o 10 6 1 12.88 -1.98 19.46 o 11 6 1 29.90 10.45 26.31 o 12 6 1 7.60 12.25 18.38 o -12 7 1 14.32 7.39 21.99 o -11 7 1 128.31 118.06 30.64 o -10 7 1 29.01 -11.35 20.36 o -9 7 1 403.43 484.54 41.29 o -8 7 1 6.10 -2.70 21.99 o -7 7 1 91.69 66.69 24.15 o -6 7 1 464.45 551.59 36.62 o -5 7 1 1294.44 1334.88 45.18 o -4 7 1 140.09 68.86 18.57 o -3 7 1 0.59 -10.09 10.09 o -2 7 1 361.92 337.48 22.01 o -1 7 1 509.12 604.62 42.50 o 0 7 1 535.77 412.52 16.38 o 1 7 1 528.18 475.17 18.12 o 2 7 1 235.63 214.93 18.93 o 3 7 1 655.29 751.35 32.85 o 4 7 1 182.65 92.84 26.14 o 5 7 1 16.74 17.84 16.76 o 6 7 1 59.24 33.16 20.55 o 7 7 1 4.08 9.37 22.17 o 8 7 1 1.37 -15.68 15.68 o 9 7 1 178.20 232.89 31.91 o 10 7 1 40.41 35.68 20.18 o 11 7 1 3.09 -12.07 16.04 o -12 8 1 0.67 -4.51 17.30 o -11 8 1 0.47 25.77 18.92 o -10 8 1 69.00 46.32 38.93 o -9 8 1 0.10 -2.16 18.92 o -8 8 1 507.53 653.08 47.80 o -7 8 1 22.42 31.18 16.58 o -6 8 1 3.12 3.60 19.28 o -5 8 1 38.47 25.59 26.85 o -4 8 1 533.76 609.24 36.44 o -3 8 1 135.99 112.12 25.78 o -2 8 1 2614.19 2385.12 54.56 o -1 8 1 202.56 164.95 28.49 o 0 8 1 5.34 3.60 10.22 o 1 8 1 123.95 131.63 13.63 o 2 8 1 220.47 177.59 23.62 o 3 8 1 0.98 -11.89 11.89 o 4 8 1 2171.86 2452.23 62.98 o 5 8 1 27.31 7.75 19.64 o 6 8 1 64.52 39.11 20.37 o 7 8 1 177.99 141.51 30.46 o 8 8 1 0.60 -0.72 15.50 o 9 8 1 0.29 7.21 19.82 o 10 8 1 165.47 105.63 39.47 o 11 8 1 18.11 54.24 22.17 o -11 9 1 48.84 51.54 33.52 o -10 9 1 146.90 133.38 30.28 o -9 9 1 180.67 188.37 34.79 o -8 9 1 548.18 529.91 47.62 o -7 9 1 154.11 142.40 29.92 o -6 9 1 212.43 170.54 29.02 o -5 9 1 1328.91 1384.82 51.48 o -4 9 1 2281.14 2183.46 63.89 o -3 9 1 2822.33 2903.36 66.50 o -2 9 1 1107.45 1178.69 46.24 o -1 9 1 67.02 10.27 14.19 o 0 9 1 1297.08 1254.27 32.96 o 1 9 1 1338.04 1305.89 31.75 o 2 9 1 668.64 632.11 38.44 o 3 9 1 2969.98 2989.86 70.14 o 4 9 1 1033.05 1139.10 47.85 o 5 9 1 18.68 -6.49 18.74 o 6 9 1 148.27 168.72 26.50 o 7 9 1 34.46 3.96 20.91 o 8 9 1 111.49 125.63 31.54 o 9 9 1 366.73 418.48 49.04 o 10 9 1 12.95 26.67 21.81 o -10 10 1 74.50 78.58 30.28 o -9 10 1 38.19 13.16 32.62 o -8 10 1 0.18 -4.69 14.24 o -7 10 1 196.84 163.32 28.30 o -6 10 1 169.91 120.05 25.60 o -5 10 1 523.11 554.63 37.52 o -4 10 1 498.09 386.35 35.53 o -3 10 1 33.44 27.93 18.74 o -2 10 1 18.88 5.77 18.92 o -1 10 1 1269.63 1369.26 34.87 o 0 10 1 842.12 928.83 28.77 o 1 10 1 548.56 676.85 51.95 o 2 10 1 109.32 11.54 31.72 o 3 10 1 164.14 135.38 26.50 o 4 10 1 6.50 17.12 17.30 o 5 10 1 223.90 171.44 31.91 o 6 10 1 164.76 95.72 27.94 o 7 10 1 113.47 79.13 27.58 o 8 10 1 0.37 -12.25 12.25 o 9 10 1 7.75 -5.59 19.28 o 10 10 1 0.72 -8.11 19.64 o -9 11 1 208.43 238.84 39.84 o -8 11 1 2.26 32.80 22.17 o -7 11 1 232.10 261.03 34.07 o -6 11 1 150.28 128.52 29.74 o -5 11 1 33.87 -5.59 16.58 o -4 11 1 0.74 6.85 15.68 o -3 11 1 637.36 698.51 43.84 o -2 11 1 8.84 -12.43 13.16 o -1 11 1 893.84 903.38 36.01 o 0 11 1 35.42 5.26 12.87 o 1 11 1 45.36 6.44 12.66 o 2 11 1 0.24 4.14 12.98 o 3 11 1 631.13 659.35 39.87 o 4 11 1 34.34 0.72 20.00 o 5 11 1 150.85 200.98 28.48 o 6 11 1 0.10 6.31 14.24 o 7 11 1 2.93 5.95 18.02 o 8 11 1 0.35 29.91 19.46 o 9 11 1 24.23 -8.11 18.92 o -8 12 1 295.43 303.59 41.10 o -7 12 1 3.51 6.85 17.66 o -6 12 1 1.90 4.51 16.40 o -5 12 1 0.75 1.62 14.06 o -4 12 1 145.37 98.96 28.48 o -3 12 1 30.77 -17.84 17.84 o -2 12 1 1004.37 1038.03 52.16 o -1 12 1 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