#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/47/2204743.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_2204743_Fobs loop_ _publ_author_name 'Comerlato, Nadia M.' 'Ferreira, Gl\'aucio B.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; 4,5-Bis(benzoylsulfanyl)-1,3-dithiol-2-one ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2284 _journal_page_last o2286 _journal_volume 60 _journal_year 2004 _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 116.094 _cell_angle_gamma 90.000 _cell_length_a 35.6460 _cell_length_b 5.2036 _cell_length_c 19.1402 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh6308Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s721m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.79 _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 6 0 0 14416.03 13743.45 159.28 o 8 0 0 23961.25 22737.90 267.64 o 10 0 0 1640.01 1612.85 28.36 o 12 0 0 6464.53 6208.53 76.13 o 14 0 0 5.62 -9.29 9.29 o 16 0 0 3825.75 3676.93 51.14 o 18 0 0 499.02 513.68 19.94 o 20 0 0 12.03 1.48 13.64 o 22 0 0 633.93 630.50 26.64 o 24 0 0 4289.95 4742.56 75.46 o 26 0 0 622.04 679.90 42.55 o 28 0 0 32565.71 33144.91 543.13 o 30 0 0 7638.00 7979.17 181.22 o 32 0 0 20749.29 21219.24 496.10 o 34 0 0 4121.31 4259.49 113.45 o 36 0 0 257.64 238.55 26.94 o 38 0 0 485.38 519.43 89.94 o 40 0 0 214.75 211.03 63.65 o 1 1 0 41885.43 35940.79 1048.56 o 3 1 0 6680.36 6548.42 76.49 o 5 1 0 2191.87 1992.92 18.56 o 7 1 0 3437.91 3463.68 33.19 o 9 1 0 4015.51 3688.64 33.85 o 11 1 0 12718.41 13013.98 99.61 o 13 1 0 20574.21 21719.21 159.59 o 15 1 0 3172.90 3438.99 37.30 o 17 1 0 717.19 617.17 12.47 o 19 1 0 7754.14 7648.53 67.58 o 21 1 0 3271.28 3409.47 42.65 o 23 1 0 13805.67 13489.95 129.49 o 25 1 0 685.39 639.45 22.81 o 27 1 0 28.01 27.00 10.77 o 29 1 0 2646.90 2667.57 50.29 o 31 1 0 1254.97 1270.18 32.71 o 33 1 0 377.72 359.59 18.93 o 35 1 0 2776.27 2798.51 68.54 o 37 1 0 6.73 -13.64 27.10 o 39 1 0 4722.48 5095.40 154.20 o 41 1 0 423.93 511.99 58.70 o 0 2 0 9676.68 9226.75 84.04 o 2 2 0 17935.50 16941.32 125.95 o 4 2 0 9269.63 9408.07 82.29 o 6 2 0 7869.54 7678.18 71.79 o 8 2 0 11.44 13.50 4.05 o 10 2 0 15660.81 15587.07 132.69 o 12 2 0 1650.88 1691.03 21.79 o 14 2 0 19568.21 17743.26 132.26 o 16 2 0 102.51 91.69 11.81 o 18 2 0 5841.31 5499.33 53.33 o 20 2 0 1972.08 1999.60 32.59 o 22 2 0 370.61 348.54 15.02 o 24 2 0 14906.86 14698.18 166.95 o 26 2 0 6100.51 5787.16 78.81 o 28 2 0 3575.65 3688.21 58.91 o 30 2 0 1117.09 1150.96 37.64 o 32 2 0 211.07 217.13 26.69 o 34 2 0 4043.78 3964.68 105.60 o 36 2 0 1866.04 1850.26 61.81 o 38 2 0 76.53 42.55 26.89 o 1 3 0 38.72 28.95 7.53 o 3 3 0 10512.90 10586.22 111.78 o 5 3 0 2058.44 2160.77 36.42 o 7 3 0 1378.92 1596.67 49.44 o 9 3 0 912.24 1060.92 24.94 o 11 3 0 12011.50 12289.40 111.14 o 13 3 0 191.70 225.02 11.65 o 15 3 0 11833.36 11990.07 100.17 o 17 3 0 2421.27 2477.64 31.44 o 19 3 0 3817.70 3918.40 49.49 o 21 3 0 1591.22 1760.21 31.39 o 23 3 0 1213.21 1255.19 28.14 o 25 3 0 42.02 43.27 11.70 o 27 3 0 7441.83 7787.05 130.90 o 29 3 0 1672.41 1671.76 44.08 o 31 3 0 747.06 781.49 28.17 o 33 3 0 78.67 119.48 23.42 o 35 3 0 480.54 488.42 46.74 o 37 3 0 1031.83 999.05 68.14 o 0 4 0 14249.25 14413.93 242.21 o 2 4 0 10.71 12.65 6.14 o 4 4 0 22.90 10.09 10.89 o 6 4 0 4234.22 4348.56 70.95 o 8 4 0 238.89 178.77 17.14 o 10 4 0 16038.15 15963.17 209.50 o 12 4 0 5242.30 5417.00 81.32 o 14 4 0 15402.11 15346.56 218.09 o 16 4 0 721.66 611.85 26.94 o 18 4 0 1214.17 1287.41 29.70 o 20 4 0 9692.44 9872.92 179.66 o 22 4 0 883.54 904.53 29.60 o 24 4 0 321.28 343.97 23.16 o 26 4 0 109.51 78.97 16.56 o 28 4 0 793.51 759.85 30.50 o 30 4 0 1.19 -24.89 24.89 o 32 4 0 1367.08 1395.91 242.70 o 1 5 0 29318.35 30025.01 553.95 o 3 5 0 9061.00 9425.65 175.60 o 5 5 0 711.98 698.78 27.19 o 7 5 0 70.35 10.26 18.06 o 9 5 0 148.57 136.19 16.97 o 11 5 0 233.98 224.71 25.44 o 13 5 0 28.23 51.57 21.02 o 15 5 0 32.19 18.80 26.86 o 17 5 0 32.66 -2.19 29.98 o 19 5 0 1162.27 1147.07 47.81 o 21 5 0 650.12 600.37 40.94 o 23 5 0 0.13 6.87 28.23 o 25 5 0 2442.25 2385.67 86.61 o 27 5 0 1744.15 1824.49 95.03 o 0 6 0 240.92 188.48 78.86 o 2 6 0 880.09 676.36 80.07 o 4 6 0 9.35 5.81 37.39 o 6 6 0 420.68 395.62 36.19 o 8 6 0 1118.14 1114.84 41.80 o 10 6 0 283.95 251.12 40.52 o 12 6 0 110.90 94.64 30.70 o 14 6 0 2314.37 2104.12 65.65 o 16 6 0 2269.16 2354.64 72.63 o 18 6 0 1571.83 1577.64 64.78 o -41 1 1 2735.55 2607.29 106.59 o -39 1 1 196.05 164.32 34.53 o -37 1 1 2101.89 2156.83 64.44 o -35 1 1 1571.33 1575.31 45.51 o -33 1 1 2229.73 2158.17 46.74 o -31 1 1 736.60 725.02 33.34 o -29 1 1 148.45 130.04 13.48 o -27 1 1 125.21 91.46 19.46 o -25 1 1 18421.17 18690.74 185.34 o -23 1 1 33641.98 32611.44 253.33 o -21 1 1 810.90 852.00 25.48 o -19 1 1 45132.62 44914.19 328.49 o -17 1 1 74.09 90.91 8.99 o -15 1 1 314.54 313.09 10.94 o -13 1 1 29174.26 28649.00 175.12 o -11 1 1 62.98 64.02 4.06 o -9 1 1 20461.52 19960.12 142.69 o -7 1 1 732.87 651.94 8.03 o -5 1 1 2742.27 2915.40 25.26 o -3 1 1 36.10 64.38 3.26 o -1 1 1 11143.77 10320.11 189.93 o 1 1 1 959.12 890.07 13.83 o 3 1 1 6813.46 6660.41 69.70 o 5 1 1 95001.75 82264.49 1329.88 o 7 1 1 32916.03 31842.52 265.37 o 9 1 1 51811.55 48724.39 371.16 o 11 1 1 7729.38 7563.54 55.18 o 13 1 1 110.73 117.39 8.84 o 15 1 1 507.19 573.06 11.85 o 17 1 1 0.94 -7.00 7.00 o 19 1 1 8.84 9.78 8.73 o 21 1 1 44.20 33.01 7.52 o 23 1 1 8.38 34.95 9.99 o 25 1 1 3425.09 3582.41 48.58 o 27 1 1 67.81 87.61 10.83 o 29 1 1 297.12 286.95 16.44 o 31 1 1 1447.19 1403.17 37.96 o 33 1 1 10042.02 10540.25 192.78 o 35 1 1 352.30 328.04 23.32 o 37 1 1 5749.79 6048.93 164.56 o 39 1 1 3840.65 3867.44 135.90 o -40 2 1 531.40 494.82 56.44 o -38 2 1 1515.32 1468.42 56.21 o -36 2 1 76.85 69.86 22.96 o -34 2 1 6448.15 6661.19 144.51 o -32 2 1 56.07 58.72 20.03 o -30 2 1 3687.45 3904.80 80.75 o -28 2 1 452.20 418.45 21.03 o -26 2 1 23.18 25.58 11.19 o -24 2 1 1657.72 1673.31 36.54 o -22 2 1 1286.03 1275.36 26.34 o -20 2 1 389.33 355.21 20.59 o -18 2 1 95.30 105.76 12.63 o -16 2 1 10659.73 10244.74 86.81 o -14 2 1 3128.28 3012.76 32.13 o -12 2 1 396.16 383.18 12.79 o -10 2 1 1.97 25.91 5.11 o -8 2 1 11206.76 11506.29 91.04 o -6 2 1 9869.87 9608.38 80.63 o -4 2 1 1798.53 1644.44 18.12 o -2 2 1 5261.65 4987.60 36.86 o 0 2 1 21394.50 20116.60 135.13 o 2 2 1 100.42 50.66 4.63 o 4 2 1 2790.98 2601.72 35.02 o 6 2 1 1558.23 1452.73 20.50 o 8 2 1 5070.09 5540.96 55.56 o 10 2 1 905.86 1127.53 20.59 o 12 2 1 606.84 766.68 13.79 o 14 2 1 8814.98 8331.16 66.43 o 16 2 1 4162.11 4549.71 43.10 o 18 2 1 4853.76 4813.11 43.87 o 20 2 1 2181.90 2087.95 37.11 o 22 2 1 882.40 908.87 18.83 o 24 2 1 4661.44 4781.44 63.19 o 26 2 1 211.39 267.61 13.36 o 28 2 1 3372.95 3486.81 59.05 o 30 2 1 509.73 465.66 28.63 o 32 2 1 15.91 13.03 16.95 o 34 2 1 135.04 61.14 30.45 o 36 2 1 1013.26 859.14 47.40 o 38 2 1 41.05 23.20 37.39 o -37 3 1 3729.33 3416.92 134.20 o -35 3 1 652.67 640.99 37.35 o -33 3 1 2400.12 2267.70 67.95 o -31 3 1 215.06 184.81 14.61 o -29 3 1 216.21 177.59 17.76 o -27 3 1 40.56 37.78 12.56 o -25 3 1 11.18 8.55 10.48 o -23 3 1 5931.27 6075.59 94.03 o -21 3 1 5435.13 5348.03 76.99 o -19 3 1 1618.99 1488.77 26.75 o -17 3 1 935.12 902.71 17.09 o -15 3 1 1803.67 1832.79 27.85 o -13 3 1 4906.40 4903.26 64.39 o -11 3 1 4672.09 4754.57 49.38 o -9 3 1 36626.03 35181.86 353.78 o -7 3 1 694.43 560.11 15.60 o -5 3 1 15638.26 14772.86 138.75 o -3 3 1 1011.39 1139.80 15.88 o -1 3 1 2541.09 2698.77 27.74 o 1 3 1 1.88 -0.78 4.21 o 3 3 1 527.52 589.46 18.19 o 5 3 1 117.50 92.77 11.51 o 7 3 1 806.19 874.61 19.57 o 9 3 1 983.64 1087.63 20.39 o 11 3 1 154.74 157.51 13.22 o 13 3 1 2247.80 2232.72 45.64 o 15 3 1 604.41 499.63 11.89 o 17 3 1 1047.23 1167.85 20.26 o 19 3 1 7770.04 7895.74 103.36 o 21 3 1 356.85 362.93 14.55 o 23 3 1 8755.67 8716.67 189.54 o 25 3 1 3362.51 3464.58 62.89 o 27 3 1 1241.80 1187.46 32.34 o 29 3 1 40.54 28.55 12.95 o 31 3 1 1007.11 983.83 35.22 o 33 3 1 1203.66 1236.82 47.44 o 35 3 1 16.30 -33.24 34.62 o -34 4 1 20.30 -72.84 80.10 o -32 4 1 262.64 283.67 69.95 o -30 4 1 3.05 26.80 22.70 o -28 4 1 158.91 135.54 17.91 o -26 4 1 1606.56 1489.22 36.99 o -24 4 1 2316.66 2402.73 52.01 o -22 4 1 6853.94 7120.67 134.99 o -20 4 1 324.28 254.77 16.36 o -18 4 1 5299.23 4967.15 75.94 o -16 4 1 814.49 847.94 30.48 o -14 4 1 1479.99 1549.69 35.76 o -12 4 1 1179.35 1190.16 33.22 o -10 4 1 3817.52 3965.32 58.16 o -8 4 1 646.35 644.00 23.35 o -6 4 1 0.61 -0.77 6.90 o -4 4 1 1224.89 1243.32 21.84 o -2 4 1 53.18 60.46 7.67 o 0 4 1 251.84 252.37 9.10 o 2 4 1 198.88 202.43 8.33 o 4 4 1 1426.86 1304.95 29.70 o 6 4 1 1170.88 1111.90 39.75 o 8 4 1 3623.28 3628.16 77.54 o 10 4 1 5600.93 5849.06 88.92 o 12 4 1 129.62 106.00 15.72 o 14 4 1 468.13 465.29 25.15 o 16 4 1 2562.89 2564.80 52.83 o 18 4 1 210.25 236.04 15.00 o 20 4 1 2952.93 3190.21 68.46 o 22 4 1 2076.90 2092.54 52.97 o 24 4 1 1092.08 1030.10 47.03 o 26 4 1 1225.04 1164.90 38.17 o 28 4 1 9.84 13.21 13.86 o 30 4 1 2.39 -30.05 30.05 o 32 4 1 3628.62 3741.04 403.84 o -27 5 1 2138.22 2093.24 97.96 o -25 5 1 92.55 24.17 35.90 o -23 5 1 492.26 593.63 41.13 o -21 5 1 151.94 122.28 27.07 o -19 5 1 230.89 172.73 25.10 o -17 5 1 134.66 96.79 21.90 o -15 5 1 5881.96 6604.03 132.34 o -13 5 1 26.92 23.78 15.98 o -11 5 1 3416.94 3497.10 71.25 o -9 5 1 3417.20 3504.66 65.31 o -7 5 1 329.52 343.04 22.08 o -5 5 1 2725.06 2728.94 57.55 o -3 5 1 2375.29 2462.67 54.87 o -1 5 1 734.88 742.75 20.47 o 1 5 1 736.17 696.62 24.58 o 3 5 1 6635.19 6938.26 124.11 o 5 5 1 4296.65 4534.76 97.52 o 7 5 1 12.66 34.34 15.85 o 9 5 1 544.98 520.34 27.24 o 11 5 1 5.91 17.87 16.74 o 13 5 1 2476.50 2517.83 64.47 o 15 5 1 2470.16 2579.25 70.66 o 17 5 1 2948.15 3035.74 81.18 o 19 5 1 3725.01 3587.80 100.48 o 21 5 1 6.18 33.56 42.70 o 23 5 1 1181.53 1314.61 66.61 o 25 5 1 4487.55 4549.87 148.20 o 27 5 1 112.35 157.39 65.99 o -18 6 1 238.07 259.52 33.07 o -16 6 1 911.39 798.59 49.91 o -14 6 1 4.31 -14.43 24.23 o -12 6 1 331.57 278.54 29.18 o -10 6 1 439.77 393.41 62.47 o -8 6 1 2836.06 2870.52 83.10 o -6 6 1 494.78 499.62 42.84 o -4 6 1 0.65 6.56 24.36 o -2 6 1 2145.92 1190.79 80.34 o 0 6 1 0.49 14.35 38.14 o 2 6 1 6192.90 6314.21 224.66 o 4 6 1 3296.73 3458.54 109.53 o 6 6 1 7574.00 7947.43 247.50 o 8 6 1 9573.24 10046.37 306.42 o 10 6 1 2909.59 3112.20 78.34 o 12 6 1 513.03 525.11 35.17 o 14 6 1 0.15 29.80 24.79 o 16 6 1 673.25 746.29 51.04 o 18 6 1 449.72 452.78 72.28 o -42 0 2 545.38 577.26 72.24 o -40 0 2 1205.57 1210.25 210.94 o -38 0 2 525.25 443.23 34.80 o -36 0 2 990.38 1098.30 46.01 o -34 0 2 5101.45 5161.05 113.46 o -32 0 2 24534.36 25139.67 509.53 o -30 0 2 12260.43 12329.02 241.69 o -28 0 2 20303.71 20873.93 271.59 o -26 0 2 6463.70 6182.12 102.86 o -24 0 2 125.61 112.70 12.42 o -22 0 2 7126.76 7084.49 132.00 o -20 0 2 7064.71 6970.15 78.90 o -18 0 2 2970.06 2300.46 34.23 o -16 0 2 51518.81 50607.69 442.40 o -14 0 2 51905.52 50241.21 485.88 o -12 0 2 6652.71 6495.05 74.89 o -10 0 2 1628.46 1646.03 27.94 o -8 0 2 23072.73 21654.19 231.01 o -6 0 2 70636.20 27187.86 2207.20 o 4 0 2 4733.35 4864.61 75.80 o 6 0 2 33452.07 32760.61 418.77 o 8 0 2 2005.58 1960.69 35.81 o 10 0 2 4420.12 3812.49 88.68 o 12 0 2 240.69 275.14 11.85 o 14 0 2 33292.20 31525.18 236.01 o 16 0 2 6195.10 6506.48 67.84 o 18 0 2 41129.69 42855.63 301.35 o 20 0 2 926.13 990.47 25.82 o 22 0 2 520.82 482.82 34.27 o 24 0 2 5163.40 5422.31 94.34 o 26 0 2 9633.48 9719.31 180.19 o 28 0 2 8499.23 8991.98 175.64 o 30 0 2 7106.60 7326.69 218.40 o 32 0 2 5.62 -0.43 22.79 o 34 0 2 248.15 233.09 30.76 o 36 0 2 598.56 513.43 57.34 o 38 0 2 3673.85 3680.73 187.72 o -41 1 2 227.70 245.99 44.32 o -39 1 2 4500.40 4384.37 139.34 o -37 1 2 2431.35 2529.49 74.44 o -35 1 2 0.15 6.61 12.45 o -33 1 2 21.25 22.96 11.47 o -31 1 2 1186.47 1168.05 28.34 o -29 1 2 3059.07 3200.54 55.61 o -27 1 2 5331.73 5247.65 66.68 o -25 1 2 5906.11 6117.41 75.77 o -23 1 2 441.93 484.02 24.12 o -21 1 2 11371.08 11065.74 81.24 o -19 1 2 2.30 10.13 7.08 o -17 1 2 684.30 679.49 13.16 o -15 1 2 1895.54 2119.99 23.91 o -13 1 2 704.89 816.45 14.44 o -11 1 2 3955.86 3763.28 32.60 o -9 1 2 695.03 733.62 15.85 o -7 1 2 14611.52 13181.61 99.91 o -5 1 2 0.61 19.84 3.96 o -3 1 2 236.07 161.05 4.36 o -1 1 2 123.92 119.75 6.81 o 1 1 2 4863.58 4687.85 41.79 o 3 1 2 1312.97 1308.77 23.51 o 5 1 2 133073.41 114348.61 1417.08 o 7 1 2 106345.69 97169.78 1020.37 o 9 1 2 3234.68 3157.63 36.21 o 11 1 2 5098.34 4904.13 42.97 o 13 1 2 7520.24 7938.54 60.15 o 15 1 2 10428.25 10717.69 68.22 o 17 1 2 367.07 425.26 11.70 o 19 1 2 3046.99 2644.20 38.81 o 21 1 2 3030.98 2938.61 34.89 o 23 1 2 5271.12 5207.49 66.93 o 25 1 2 50.52 60.55 15.77 o 27 1 2 2576.70 2629.65 46.28 o 29 1 2 40.64 20.39 13.02 o 31 1 2 528.94 476.25 29.53 o 33 1 2 3908.25 3845.04 92.70 o 35 1 2 4.19 -16.16 26.23 o 37 1 2 4413.82 4309.37 155.72 o 39 1 2 970.98 893.03 103.62 o -40 2 2 4.09 22.48 32.62 o -38 2 2 91.67 84.87 30.35 o -36 2 2 3248.92 3282.02 85.87 o -34 2 2 3936.68 3899.61 79.82 o -32 2 2 3473.97 3571.75 88.59 o -30 2 2 881.22 817.52 35.03 o -28 2 2 48.50 55.85 18.04 o -26 2 2 15.18 1.42 20.94 o -24 2 2 1280.94 1387.51 41.71 o -22 2 2 1200.87 1235.66 28.29 o -20 2 2 2052.57 2198.55 55.78 o -18 2 2 164.02 150.38 13.66 o -16 2 2 7576.48 8022.27 61.09 o -14 2 2 11211.74 10720.54 78.78 o -12 2 2 5794.48 5522.92 41.22 o -10 2 2 2273.87 2212.53 25.21 o -8 2 2 35007.41 35492.53 269.81 o -6 2 2 1023.48 1067.08 11.54 o -4 2 2 11439.31 10583.18 78.89 o -2 2 2 2134.04 2098.04 20.25 o 0 2 2 3319.41 3007.21 30.56 o 2 2 2 788.12 865.41 13.07 o 4 2 2 11863.40 12050.32 141.91 o 6 2 2 13690.19 14158.40 197.47 o 8 2 2 6976.40 7530.52 84.44 o 10 2 2 3163.77 3446.19 34.01 o 12 2 2 4380.04 4366.43 36.09 o 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