#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:20:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181007 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/87/2208760.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_2208760_Fobs loop_ _publ_author_name 'Li, Feng' 'Yin, Han-Dong' 'Hong, Min' 'Zhai, Jun' 'Wang, Da-Qi' _publ_section_title ; Bis(N,N-dicyclohexylthiocarbamoyl) disulfide ; _journal_coeditor_code WW6458 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1417 _journal_page_last m1418 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.579 _cell_angle_gamma 90.000 _cell_length_a 12.8685 _cell_length_b 25.4355 _cell_length_c 9.0796 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file ww6458Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050920c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.31 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 21603.93 21455.38 318.73 o 4 0 0 106.50 91.07 10.50 o 6 0 0 4255.94 4352.14 87.89 o 8 0 0 555.33 475.29 29.42 o 10 0 0 3374.64 3510.00 137.66 o 12 0 0 13.90 -23.48 29.33 o 1 1 0 7810.25 8249.09 255.07 o 3 1 0 269.38 234.64 12.77 o 5 1 0 605.91 630.56 16.85 o 7 1 0 3.54 -1.57 7.68 o 9 1 0 861.75 789.38 34.77 o 11 1 0 2542.18 2490.57 71.51 o 13 1 0 49.79 68.31 27.62 o 2 2 0 2039.50 2017.27 30.26 o 4 2 0 49.03 29.72 6.46 o 6 2 0 224.45 196.01 22.95 o 8 2 0 1061.45 1012.32 31.50 o 10 2 0 490.00 535.53 53.39 o 12 2 0 273.01 288.47 32.48 o 1 3 0 3540.55 3488.32 91.02 o 3 3 0 28430.84 29282.44 336.79 o 5 3 0 488.89 514.86 21.59 o 7 3 0 524.21 544.38 23.18 o 9 3 0 71.62 62.83 17.87 o 11 3 0 24.12 6.81 19.10 o 13 3 0 216.89 174.75 37.69 o 0 4 0 20999.17 22174.91 735.55 o 2 4 0 13654.11 14488.02 163.38 o 4 4 0 2812.07 3022.04 54.52 o 6 4 0 1216.20 1176.47 30.38 o 8 4 0 2.25 -5.86 11.15 o 10 4 0 1.28 -13.49 15.58 o 12 4 0 277.14 270.80 38.74 o 1 5 0 24855.98 25868.52 500.47 o 3 5 0 6404.13 6533.59 77.91 o 5 5 0 6570.50 6961.92 97.52 o 7 5 0 26.53 29.28 10.73 o 9 5 0 11.63 0.15 12.78 o 11 5 0 185.34 141.44 24.98 o 13 5 0 180.73 154.68 38.02 o 0 6 0 38328.35 36722.00 674.52 o 2 6 0 583.98 570.04 19.34 o 4 6 0 699.94 736.23 17.63 o 6 6 0 58.38 72.07 16.95 o 8 6 0 54.60 24.77 12.59 o 10 6 0 2519.15 2533.01 68.30 o 12 6 0 436.72 500.92 51.20 o 1 7 0 4378.31 4720.16 71.88 o 3 7 0 3741.32 3936.59 57.15 o 5 7 0 464.00 442.72 15.71 o 7 7 0 991.23 928.61 44.24 o 9 7 0 408.62 452.99 28.62 o 11 7 0 93.02 122.88 31.68 o 13 7 0 812.96 947.88 70.06 o 0 8 0 0.68 0.09 8.58 o 2 8 0 7929.64 7945.48 114.06 o 4 8 0 10363.95 11446.68 158.67 o 6 8 0 2.69 6.35 7.59 o 8 8 0 163.92 137.82 18.11 o 10 8 0 17.98 34.75 19.72 o 12 8 0 376.88 355.70 66.05 o 1 9 0 169.73 221.46 14.18 o 3 9 0 31828.03 32359.20 368.70 o 5 9 0 1268.82 1462.91 31.66 o 7 9 0 764.41 709.45 26.62 o 9 9 0 88.23 69.60 19.04 o 11 9 0 984.41 1094.60 60.92 o 13 9 0 782.88 1074.65 90.13 o 0 10 0 11107.47 11358.16 225.77 o 2 10 0 4885.54 5215.26 83.72 o 4 10 0 2299.63 2773.58 60.49 o 6 10 0 0.42 -9.31 10.27 o 8 10 0 1752.00 1807.37 46.54 o 10 10 0 542.92 623.67 51.77 o 12 10 0 341.01 482.05 64.11 o 1 11 0 3032.28 3304.53 62.24 o 3 11 0 1479.08 1519.84 42.82 o 5 11 0 56.79 44.19 10.13 o 7 11 0 390.02 456.40 48.65 o 9 11 0 296.64 269.91 33.39 o 11 11 0 60.05 75.79 35.61 o 0 12 0 894.81 833.54 37.82 o 2 12 0 653.92 652.32 23.90 o 4 12 0 518.28 540.91 17.88 o 6 12 0 145.10 157.43 18.33 o 8 12 0 18.43 -0.26 19.19 o 10 12 0 99.08 110.56 27.89 o 12 12 0 44.79 60.74 42.03 o 1 13 0 0.78 -2.42 8.86 o 3 13 0 3042.08 3557.91 95.28 o 5 13 0 33.36 6.13 9.62 o 7 13 0 204.39 170.24 27.77 o 9 13 0 79.36 86.60 24.30 o 11 13 0 8.23 -21.59 24.96 o 0 14 0 484.52 470.31 48.83 o 2 14 0 0.10 1.45 10.47 o 4 14 0 363.04 363.36 18.26 o 6 14 0 386.18 422.81 33.88 o 8 14 0 2.56 -11.79 19.43 o 10 14 0 15.40 24.97 30.45 o 12 14 0 33.11 54.78 62.94 o 1 15 0 1494.96 1423.32 67.63 o 3 15 0 117.43 262.54 141.37 o 5 15 0 35.03 36.90 13.79 o 7 15 0 125.62 111.34 25.87 o 9 15 0 893.52 991.43 63.49 o 11 15 0 38.48 23.65 37.76 o 0 16 0 4617.50 4621.55 121.51 o 2 16 0 3384.48 3503.10 71.47 o 4 16 0 335.33 358.75 22.95 o 6 16 0 226.43 226.17 32.57 o 8 16 0 61.84 14.34 29.08 o 10 16 0 904.62 906.91 70.74 o 1 17 0 3243.37 3136.93 68.01 o 3 17 0 108.60 110.32 21.51 o 5 17 0 17.88 8.64 17.05 o 7 17 0 36.64 45.96 27.12 o 9 17 0 283.93 383.17 55.24 o 11 17 0 80.89 110.53 42.41 o 0 18 0 542.25 684.05 50.57 o 2 18 0 0.28 -5.81 13.71 o 4 18 0 718.56 748.21 58.92 o 6 18 0 36.19 9.60 24.16 o 8 18 0 220.25 203.93 41.80 o 10 18 0 365.89 458.89 59.11 o 1 19 0 256.06 315.72 26.30 o 3 19 0 2097.92 2020.28 64.85 o 5 19 0 0.01 26.42 28.79 o 7 19 0 7.18 4.11 29.53 o 9 19 0 103.92 149.88 41.25 o 0 20 0 488.56 689.58 54.82 o 2 20 0 992.25 1046.14 75.51 o 4 20 0 53.73 45.94 33.65 o 6 20 0 38.22 50.50 31.14 o 8 20 0 7.02 8.04 33.57 o 10 20 0 20.26 -21.34 39.50 o 1 21 0 21.18 -10.96 17.48 o 3 21 0 470.53 433.33 38.49 o 5 21 0 1.67 -25.23 25.23 o 7 21 0 0.09 -12.19 33.38 o 9 21 0 16.15 31.89 46.41 o 0 22 0 1425.76 1344.11 67.24 o 2 22 0 2.33 -5.19 21.47 o 4 22 0 22.28 7.75 29.16 o 6 22 0 5.18 -26.68 28.80 o 8 22 0 51.60 54.41 43.44 o 1 23 0 0.50 -9.23 21.92 o 3 23 0 401.87 365.71 68.48 o 5 23 0 42.24 15.64 32.08 o 7 23 0 1.36 -7.19 32.02 o 0 24 0 170.47 248.10 63.56 o 2 24 0 1013.80 1020.49 55.08 o 4 24 0 15.32 -16.57 56.44 o 6 24 0 6.84 -15.40 31.70 o 8 24 0 3.18 18.49 40.47 o 1 25 0 424.48 465.42 56.62 o 3 25 0 589.48 710.65 109.07 o 5 25 0 0.16 -22.96 34.07 o 7 25 0 1.62 29.22 39.78 o 0 26 0 389.45 354.36 73.94 o 2 26 0 150.40 105.68 32.79 o 4 26 0 11.53 -4.75 36.57 o 6 26 0 1.45 17.28 40.68 o 1 27 0 370.18 371.29 54.80 o 3 27 0 4.58 -11.20 36.49 o 5 27 0 1.80 -35.66 35.66 o 0 28 0 80.28 59.63 52.67 o 2 28 0 6.67 -25.27 33.75 o 4 28 0 46.43 61.98 43.95 o 1 29 0 0.04 -25.99 38.30 o 3 29 0 5.29 -18.36 43.95 o 0 30 0 24.22 -25.09 50.91 o -13 1 1 2.84 12.69 23.67 o -11 1 1 1042.82 908.96 40.72 o -9 1 1 8.90 9.66 11.97 o -7 1 1 887.45 870.43 26.73 o -5 1 1 0.15 7.30 9.22 o -3 1 1 28462.70 28191.29 451.85 o -1 1 1 401.61 511.00 21.98 o 1 1 1 75.26 98.55 6.55 o 3 1 1 23.61 38.87 5.74 o 5 1 1 735.25 695.13 18.22 o 7 1 1 1.65 -0.66 9.49 o 9 1 1 0.54 -15.71 15.71 o 11 1 1 119.39 76.93 24.54 o -14 2 1 47.11 19.19 26.79 o -12 2 1 339.73 342.99 48.07 o -10 2 1 2058.73 1934.76 60.94 o -8 2 1 433.60 447.13 35.33 o -6 2 1 2291.80 2259.37 66.31 o -4 2 1 248.80 261.84 11.79 o -2 2 1 1942.41 1756.53 35.35 o 0 2 1 34139.15 33017.48 606.61 o 2 2 1 4.17 -2.43 3.89 o 4 2 1 3851.01 3998.80 67.97 o 6 2 1 1676.57 1681.33 34.85 o 8 2 1 908.38 912.58 35.99 o 10 2 1 394.73 327.39 32.60 o 12 2 1 8.18 12.36 26.46 o -13 3 1 7.92 -21.38 21.38 o -11 3 1 2870.20 2967.46 77.03 o -9 3 1 128.92 132.32 18.82 o -7 3 1 5685.17 5904.74 90.76 o -5 3 1 73.17 66.55 9.22 o -3 3 1 31.96 18.76 5.54 o -1 3 1 2878.45 2480.71 46.42 o 1 3 1 53044.64 53559.57 1552.16 o 3 3 1 85.53 48.38 6.96 o 5 3 1 4851.46 5158.16 99.19 o 7 3 1 72.94 78.49 13.72 o 9 3 1 65.62 64.02 19.81 o 11 3 1 1976.01 1946.99 76.51 o -14 4 1 1.21 -7.45 27.35 o -12 4 1 338.64 408.87 41.87 o -10 4 1 3198.80 3234.30 68.66 o -8 4 1 1201.34 1133.85 33.47 o -6 4 1 680.07 789.23 36.99 o -4 4 1 1158.03 1203.26 28.79 o -2 4 1 36368.98 34375.63 435.46 o 0 4 1 408.69 400.14 11.75 o 2 4 1 12306.66 13037.75 297.05 o 4 4 1 2570.22 2560.49 44.59 o 6 4 1 1134.82 1061.00 29.65 o 8 4 1 35.02 13.06 12.68 o 10 4 1 39.88 31.54 22.95 o 12 4 1 716.98 937.42 98.67 o -13 5 1 1746.42 1865.79 78.47 o -11 5 1 54.20 40.48 19.64 o -9 5 1 871.61 829.04 30.61 o -7 5 1 6216.34 6204.38 95.10 o -5 5 1 4530.39 4651.79 77.72 o -3 5 1 3905.36 4061.37 53.64 o -1 5 1 1262.90 1454.99 29.73 o 1 5 1 20817.36 21041.71 275.77 o 3 5 1 8715.53 9253.77 134.58 o 5 5 1 108.71 109.35 19.83 o 7 5 1 422.47 447.21 23.90 o 9 5 1 268.67 252.14 27.45 o 11 5 1 52.10 26.66 25.63 o -12 6 1 87.06 84.58 24.97 o -10 6 1 1232.50 1224.84 39.85 o -8 6 1 2589.54 2550.70 75.88 o -6 6 1 38.11 4.83 9.14 o -4 6 1 303.98 250.59 18.25 o -2 6 1 17039.85 17031.17 314.12 o 0 6 1 6.23 13.44 5.10 o 2 6 1 1463.89 1617.20 32.58 o 4 6 1 4100.22 4489.03 90.92 o 6 6 1 39.97 52.95 11.44 o 8 6 1 0.70 -12.36 12.36 o 10 6 1 0.10 -0.52 21.79 o 12 6 1 489.50 435.09 50.12 o -13 7 1 151.96 149.16 44.96 o -11 7 1 4.12 -3.31 20.28 o -9 7 1 1049.09 927.79 36.04 o -7 7 1 785.66 760.53 28.72 o -5 7 1 277.10 341.85 34.21 o -3 7 1 241.77 284.88 12.08 o -1 7 1 36.48 26.31 6.62 o 1 7 1 5360.27 5552.61 84.36 o 3 7 1 9010.52 9562.28 120.22 o 5 7 1 159.06 180.93 14.57 o 7 7 1 1119.87 1158.87 41.87 o 9 7 1 5.48 -8.84 20.73 o 11 7 1 164.06 225.86 38.17 o -12 8 1 62.86 54.44 46.32 o -10 8 1 35.63 25.08 17.54 o -8 8 1 288.61 360.27 47.57 o -6 8 1 4481.17 4790.81 128.27 o -4 8 1 11447.81 12339.49 140.51 o -2 8 1 2270.73 2403.53 45.85 o 0 8 1 255.23 252.47 12.44 o 2 8 1 1004.51 1035.68 21.72 o 4 8 1 205.30 276.83 16.04 o 6 8 1 325.48 319.40 20.87 o 8 8 1 592.43 640.65 38.50 o 10 8 1 25.37 -13.79 23.20 o 12 8 1 22.14 13.54 30.36 o -13 9 1 0.11 -31.37 57.52 o -11 9 1 6.98 3.56 21.59 o -9 9 1 109.07 102.27 19.54 o -7 9 1 33.86 20.98 10.59 o -5 9 1 153.57 142.09 18.25 o -3 9 1 824.08 831.16 20.92 o -1 9 1 1684.51 1927.12 39.67 o 1 9 1 5201.17 5546.36 129.76 o 3 9 1 4229.70 4510.16 78.83 o 5 9 1 180.26 141.33 13.92 o 7 9 1 64.90 74.33 17.84 o 9 9 1 180.81 200.94 30.94 o 11 9 1 30.21 -11.26 26.39 o -12 10 1 142.86 162.48 42.96 o -10 10 1 29.19 38.59 18.30 o -8 10 1 2192.32 2196.26 108.48 o -6 10 1 372.75 391.11 20.80 o -4 10 1 37.70 12.70 7.01 o -2 10 1 2242.01 2292.40 46.84 o 0 10 1 149.50 179.86 14.02 o 2 10 1 7985.56 7864.32 156.39 o 4 10 1 565.49 588.41 20.89 o 6 10 1 575.71 660.03 60.22 o 8 10 1 348.19 321.54 35.81 o 10 10 1 21.42 25.85 25.33 o 12 10 1 179.04 179.40 40.18 o -13 11 1 262.56 173.42 63.22 o -11 11 1 582.61 667.65 83.85 o -9 11 1 689.85 768.21 61.37 o -7 11 1 1407.89 1289.16 34.04 o -5 11 1 209.69 194.34 15.81 o -3 11 1 12241.65 13417.44 168.34 o -1 11 1 718.20 655.51 23.03 o 1 11 1 51.64 71.74 15.67 o 3 11 1 3980.39 4162.31 70.35 o 5 11 1 114.45 86.74 13.29 o 7 11 1 215.82 201.93 25.74 o 9 11 1 208.23 212.12 49.40 o 11 11 1 268.48 359.36 47.09 o -12 12 1 557.51 533.87 91.90 o -10 12 1 365.04 478.37 60.38 o -8 12 1 1015.67 1062.05 38.44 o -6 12 1 0.41 -5.03 9.75 o -4 12 1 1903.24 2084.55 41.50 o -2 12 1 1415.71 1425.60 37.05 o 0 12 1 3600.84 3724.94 67.35 o 2 12 1 5349.58 5660.95 91.35 o 4 12 1 2337.95 2416.44 44.67 o 6 12 1 1506.95 1441.23 46.44 o 8 12 1 474.29 502.00 37.82 o 10 12 1 195.90 250.15 39.32 o -11 13 1 382.46 334.41 110.71 o -9 13 1 1214.23 1297.34 57.42 o -7 13 1 646.09 683.91 32.34 o -5 13 1 234.03 165.79 16.12 o -3 13 1 287.80 411.94 23.93 o -1 13 1 4296.50 4420.50 103.05 o 1 13 1 3506.10 3542.13 66.55 o 3 13 1 1515.82 1442.30 30.66 o 5 13 1 824.70 767.51 40.34 o 7 13 1 625.58 700.91 77.23 o 9 13 1 187.48 194.92 29.13 o 11 13 1 353.07 425.76 62.92 o -12 14 1 320.45 363.62 57.80 o -10 14 1 1359.55 1351.08 74.18 o -8 14 1 341.22 347.76 44.36 o -6 14 1 2.51 -2.21 11.22 o -4 14 1 279.47 249.16 19.81 o -2 14 1 1501.88 1663.92 43.01 o 0 14 1 3343.43 3175.77 63.43 o 2 14 1 412.33 354.77 21.11 o 4 14 1 363.91 331.56 28.98 o 6 14 1 121.41 112.14 24.40 o 8 14 1 53.90 52.48 25.51 o 10 14 1 768.51 918.52 54.74 o -11 15 1 248.53 259.07 47.95 o -9 15 1 52.21 78.68 30.67 o -7 15 1 537.55 669.62 44.53 o -5 15 1 533.93 576.42 21.20 o -3 15 1 57.72 57.43 13.91 o -1 15 1 1245.89 1212.07 36.26 o 1 15 1 1624.37 1592.11 51.52 o 3 15 1 211.30 189.36 29.80 o 5 15 1 291.25 238.94 29.83 o 7 15 1 78.54 69.28 23.20 o 9 15 1 104.43 101.39 39.08 o 11 15 1 115.42 165.78 82.09 o -12 16 1 0.11 -26.06 40.11 o -10 16 1 28.97 37.78 30.72 o -8 16 1 464.24 505.94 53.87 o -6 16 1 21.68 -2.04 14.55 o -4 16 1 83.97 80.50 16.96 o -2 16 1 7.56 2.60 12.60 o 0 16 1 387.57 418.25 26.64 o 2 16 1 17.23 10.60 15.27 o 4 16 1 109.51 112.79 29.64 o 6 16 1 45.63 38.54 22.61 o 8 16 1 17.44 -3.09 24.01 o 10 16 1 52.12 45.61 37.61 o -11 17 1 3.89 -13.90 35.23 o -9 17 1 68.90 -1.06 31.51 o -7 17 1 45.20 10.66 24.68 o -5 17 1 70.24 34.93 13.98 o -3 17 1 66.46 30.29 14.59 o -1 17 1 68.94 45.49 15.67 o 1 17 1 9.93 5.87 13.97 o 3 17 1 84.47 63.02 19.93 o 5 17 1 239.66 177.44 32.47 o 7 17 1 66.33 42.89 28.13 o 9 17 1 0.04 -2.86 33.09 o -10 18 1 89.01 58.49 42.84 o -8 18 1 270.40 304.09 47.64 o -6 18 1 18.37 -8.65 24.34 o -4 18 1 43.97 32.62 15.46 o -2 18 1 961.48 938.29 35.44 o 0 18 1 2.73 -1.26 16.28 o 2 18 1 68.81 77.20 22.01 o 4 18 1 126.18 136.00 35.40 o 6 18 1 287.00 317.17 36.46 o 8 18 1 19.85 -5.35 31.91 o 10 18 1 32.54 33.77 41.02 o -11 19 1 193.47 228.14 59.86 o -9 19 1 145.96 110.25 39.68 o -7 19 1 224.53 220.03 61.43 o -5 19 1 0.10 -17.25 17.25 o -3 19 1 334.34 341.38 28.59 o -1 19 1 163.34 190.12 22.49 o 1 19 1 1930.78 1887.78 62.53 o 3 19 1 1091.21 1028.13 63.56 o 5 19 1 62.32 36.52 29.00 o 7 19 1 48.18 -27.84 32.27 o 9 19 1 0.00 -35.24 35.24 o -10 20 1 445.67 730.12 77.65 o -8 20 1 663.14 774.50 99.49 o -6 20 1 73.05 58.09 31.46 o -4 20 1 8.26 0.29 19.59 o -2 20 1 36.04 33.78 17.02 o 0 20 1 4451.18 4434.20 107.57 o 2 20 1 211.44 243.44 31.75 o 4 20 1 240.30 272.79 44.12 o 6 20 1 193.84 241.67 45.09 o 8 20 1 14.93 -6.85 36.70 o -9 21 1 430.30 571.61 66.87 o -7 21 1 299.06 350.90 51.38 o -5 21 1 0.49 5.71 21.20 o -3 21 1 580.85 656.08 41.79 o -1 21 1 813.97 820.07 36.21 o 1 21 1 190.44 139.82 27.24 o 3 21 1 749.51 876.57 70.51 o 5 21 1 21.52 0.82 31.83 o 7 21 1 5.41 -18.28 33.13 o 9 21 1 1.14 -4.70 45.28 o -8 22 1 422.88 392.89 61.34 o -6 22 1 0.15 -19.78 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