#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:54:58 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180809 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014065.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_2014065_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; 2,3-Bis[(4-methylphenyl)sulfanyl]-4H-1-benzothiopyran-4-one 1,1-dioxide forms a framework built from C---H···O, C---H···\p(arene) and \p--\p interactions ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o350 _journal_page_last o352 _journal_volume 60 _journal_year 2004 _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 91.253 _cell_angle_gamma 90.000 _cell_length_a 9.6349 _cell_length_b 22.5791 _cell_length_c 9.1895 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file sk1715Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s927' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.64 _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 2 0 0 108.66 128.62 10.72 o 3 0 0 2084.89 2057.87 48.23 o 4 0 0 33999.02 33552.89 573.42 o 5 0 0 8815.30 8499.42 171.49 o 6 0 0 874.94 868.16 37.51 o 7 0 0 917.00 900.32 42.87 o 8 0 0 10.41 -10.72 16.08 o 9 0 0 694.04 782.42 48.23 o 10 0 0 24.92 48.23 26.80 o 11 0 0 394.17 294.75 53.59 o 12 0 0 360.49 241.16 75.03 o 2 1 0 2095.52 1789.62 32.04 o 3 1 0 2194.87 2052.56 34.10 o 4 1 0 175.30 238.51 11.37 o 5 1 0 4775.86 4966.87 77.61 o 6 1 0 1011.62 989.03 28.23 o 7 1 0 0.89 -8.04 11.37 o 8 1 0 532.80 593.16 26.53 o 9 1 0 185.44 131.35 18.95 o 10 1 0 979.18 1073.39 53.59 o 11 1 0 25.86 32.15 26.53 o 12 1 0 17.02 -8.04 60.63 o 2 2 0 1790.17 1823.84 32.04 o 3 2 0 4.36 5.36 4.79 o 4 2 0 5159.56 5292.50 77.61 o 5 2 0 9298.39 10213.02 145.86 o 6 2 0 354.07 334.96 18.95 o 7 2 0 64.83 31.39 12.86 o 8 2 0 46.18 29.47 18.76 o 9 2 0 258.85 308.17 22.74 o 10 2 0 468.24 513.68 48.23 o 11 2 0 188.16 177.01 30.32 o 12 2 0 190.77 143.23 58.41 o 1 3 0 66.72 70.08 5.36 o 2 3 0 21.89 27.87 5.36 o 3 3 0 3210.35 3063.32 51.05 o 4 3 0 532.80 480.01 15.16 o 5 3 0 349.19 329.60 15.16 o 6 3 0 38.37 34.83 11.37 o 7 3 0 145.53 111.47 21.44 o 8 3 0 1604.30 1699.47 51.05 o 9 3 0 2140.66 2233.83 85.74 o 10 3 0 13.78 40.19 22.74 o 11 3 0 164.52 194.20 37.51 o 12 3 0 771.22 840.74 133.98 o 0 4 0 1829.63 1453.87 42.87 o 1 4 0 9737.60 8791.92 107.02 o 2 4 0 6017.25 5874.26 97.15 o 3 4 0 1844.68 1951.87 35.85 o 4 4 0 72.36 61.75 7.58 o 5 4 0 46.19 40.37 7.58 o 6 4 0 347.56 352.02 18.76 o 7 4 0 393.02 377.89 32.15 o 8 4 0 4.67 10.72 15.16 o 9 4 0 476.93 500.46 61.63 o 10 4 0 21.88 21.44 18.95 o 11 4 0 212.14 173.14 35.67 o 12 4 0 48.91 66.90 66.99 o 1 5 0 7.28 5.36 5.36 o 2 5 0 15288.41 14222.18 213.10 o 3 5 0 329.67 389.26 18.76 o 4 5 0 454.49 423.63 18.95 o 5 5 0 1113.71 1231.16 40.19 o 6 5 0 2316.18 2461.65 52.65 o 7 5 0 77.25 45.55 11.37 o 8 5 0 108.23 108.25 15.16 o 9 5 0 293.06 273.42 26.53 o 10 5 0 357.72 370.80 48.23 o 11 5 0 302.45 285.82 33.48 o 12 5 0 5.79 -3.57 43.14 o 0 6 0 379.73 356.56 11.37 o 1 6 0 1.38 10.72 5.36 o 2 6 0 1126.92 1119.81 23.42 o 3 6 0 2761.26 2616.63 53.51 o 4 6 0 1506.18 1470.15 32.04 o 5 6 0 1041.18 1120.04 28.23 o 6 6 0 212.24 207.19 15.16 o 7 6 0 565.12 556.83 34.83 o 8 6 0 1306.64 1341.38 80.39 o 9 6 0 471.37 490.48 30.32 o 10 6 0 25.75 3.90 42.87 o 11 6 0 24.87 11.79 28.23 o 12 6 0 9.09 -63.09 63.09 o 1 7 0 2217.48 2197.32 30.32 o 2 7 0 468.16 407.29 14.38 o 3 7 0 311.68 381.58 14.38 o 4 7 0 75.19 22.20 24.12 o 5 7 0 106.32 91.10 11.37 o 6 7 0 43.96 32.15 11.37 o 7 7 0 92.33 107.18 32.15 o 8 7 0 157.20 147.42 18.95 o 9 7 0 195.16 196.52 22.74 o 10 7 0 236.74 192.74 83.06 o 11 7 0 59.90 19.43 29.61 o 12 7 0 115.90 160.77 58.95 o 0 8 0 13432.62 12920.24 195.13 o 1 8 0 426.20 458.96 18.76 o 2 8 0 6324.87 6344.82 93.69 o 3 8 0 362.55 359.06 8.92 o 4 8 0 3284.74 3145.80 69.67 o 5 8 0 0.08 0.00 7.58 o 6 8 0 3882.30 4053.01 73.82 o 7 8 0 1774.11 1847.06 45.47 o 8 8 0 361.46 371.02 22.74 o 9 8 0 1.65 17.42 21.80 o 10 8 0 341.27 365.84 32.04 o 11 8 0 715.65 741.89 64.31 o 12 8 0 425.30 401.93 91.10 o 1 9 0 6076.90 6025.46 107.18 o 2 9 0 4614.69 5008.61 85.17 o 3 9 0 38.61 51.05 3.79 o 4 9 0 562.90 603.33 26.75 o 5 9 0 9761.26 10280.34 160.84 o 6 9 0 1699.84 1702.00 41.68 o 7 9 0 1164.21 1149.67 34.10 o 8 9 0 75.30 73.24 15.16 o 9 9 0 721.83 733.95 35.85 o 10 9 0 339.10 333.90 37.22 o 11 9 0 113.81 101.51 30.73 o 0 10 0 1883.55 1629.22 37.89 o 1 10 0 22.74 16.84 5.36 o 2 10 0 1242.49 1353.05 56.27 o 3 10 0 2035.28 2224.43 35.67 o 4 10 0 192.68 179.89 8.04 o 5 10 0 1458.76 1510.66 50.91 o 6 10 0 1875.93 1899.34 45.00 o 7 10 0 434.10 418.00 24.41 o 8 10 0 34.73 30.62 12.86 o 9 10 0 288.60 278.95 21.80 o 10 10 0 96.02 99.14 26.53 o 11 10 0 421.91 345.90 42.48 o 1 11 0 1546.45 1527.34 26.53 o 2 11 0 21.08 24.65 18.76 o 3 11 0 24.66 11.79 10.72 o 4 11 0 333.02 282.54 22.72 o 5 11 0 92.52 78.48 9.59 o 6 11 0 22.34 16.08 7.58 o 7 11 0 1210.29 1219.33 34.10 o 8 11 0 140.62 103.08 32.15 o 9 11 0 273.89 288.14 24.41 o 10 11 0 103.10 106.62 24.41 o 11 11 0 134.23 90.90 40.19 o 0 12 0 2638.29 2725.39 56.84 o 1 12 0 0.08 10.72 7.58 o 2 12 0 411.91 456.75 19.17 o 3 12 0 4.40 5.36 16.08 o 4 12 0 20.54 25.72 32.15 o 5 12 0 980.46 1061.09 40.57 o 6 12 0 1908.18 1963.40 50.91 o 7 12 0 409.61 412.65 18.95 o 8 12 0 22.29 2.14 8.92 o 9 12 0 1425.25 1531.47 54.85 o 10 12 0 167.29 214.98 50.91 o 11 12 0 580.57 530.50 99.82 o 1 13 0 309.23 292.11 12.86 o 2 13 0 207.88 192.51 21.44 o 3 13 0 50.17 42.50 5.25 o 4 13 0 57.44 31.67 21.44 o 5 13 0 245.54 212.10 32.15 o 6 13 0 182.37 160.04 29.47 o 7 13 0 135.47 133.61 53.59 o 8 13 0 14.21 24.65 10.72 o 9 13 0 300.25 312.02 34.83 o 10 13 0 0.47 63.12 50.22 o 11 13 0 7.55 -1.79 72.09 o 0 14 0 1792.88 1935.09 54.07 o 1 14 0 695.70 711.87 24.12 o 2 14 0 201.21 217.85 12.86 o 3 14 0 4.58 7.15 5.36 o 4 14 0 2364.32 2555.36 70.39 o 5 14 0 315.72 340.89 53.59 o 6 14 0 1799.80 1918.53 69.34 o 7 14 0 36.83 48.57 29.61 o 8 14 0 35.99 50.44 32.04 o 9 14 0 68.59 74.80 45.00 o 10 14 0 24.33 50.07 60.28 o 11 14 0 136.72 85.74 112.54 o 1 15 0 975.50 1026.46 25.72 o 2 15 0 4495.72 4612.05 78.28 o 3 15 0 1266.98 1307.43 42.87 o 4 15 0 24.04 1.34 24.12 o 5 15 0 141.10 148.97 32.15 o 6 15 0 127.77 84.21 25.72 o 7 15 0 881.56 878.38 52.54 o 8 15 0 2.98 40.62 69.67 o 9 15 0 30.80 24.75 53.59 o 10 15 0 8.57 44.55 57.50 o 0 16 0 1226.73 1330.62 58.95 o 1 16 0 616.76 649.90 48.23 o 2 16 0 58.81 58.06 13.40 o 3 16 0 194.12 187.57 15.25 o 4 16 0 928.59 870.95 58.95 o 5 16 0 71.40 79.75 29.47 o 6 16 0 1089.17 1028.06 49.49 o 7 16 0 3.08 8.57 35.67 o 8 16 0 366.48 383.56 58.95 o 9 16 0 38.55 8.39 58.95 o 10 16 0 21.78 68.21 96.46 o 1 17 0 1408.22 1477.23 45.55 o 2 17 0 10.35 24.65 10.72 o 3 17 0 1021.16 1118.04 104.50 o 4 17 0 84.69 52.82 25.72 o 5 17 0 915.94 1014.54 48.58 o 6 17 0 16.25 18.37 25.72 o 7 17 0 2009.80 2282.15 155.41 o 8 17 0 159.99 179.05 69.67 o 9 17 0 816.15 896.33 120.58 o 10 17 0 69.32 36.98 93.78 o 0 18 0 23.08 22.51 17.84 o 1 18 0 199.34 217.35 18.76 o 2 18 0 1435.66 1613.51 39.66 o 3 18 0 386.18 371.62 24.12 o 4 18 0 615.98 615.32 42.48 o 5 18 0 1128.04 1040.58 52.54 o 6 18 0 1620.49 1856.83 87.55 o 7 18 0 1048.88 915.92 85.74 o 8 18 0 71.65 46.13 43.45 o 9 18 0 3.96 -38.01 144.69 o 1 19 0 2947.45 2963.60 68.20 o 2 19 0 35.22 28.58 10.72 o 3 19 0 30.41 2.98 10.31 o 4 19 0 75.67 35.45 42.87 o 5 19 0 1060.66 1068.82 187.57 o 6 19 0 480.41 447.70 46.35 o 7 19 0 315.00 243.65 47.25 o 8 19 0 520.62 434.18 69.42 o 9 19 0 22.00 -53.93 61.63 o 0 20 0 983.00 1041.40 48.83 o 1 20 0 809.56 856.94 58.95 o 2 20 0 84.36 64.31 12.86 o 3 20 0 1698.35 1896.26 75.03 o 4 20 0 254.94 244.38 45.55 o 5 20 0 880.09 819.75 57.92 o 6 20 0 1468.67 1403.65 117.90 o 7 20 0 52.31 29.13 43.45 o 8 20 0 379.71 311.09 74.34 o 9 20 0 15.52 47.30 88.24 o 1 21 0 1525.44 1610.81 47.54 o 2 21 0 2466.38 2637.95 68.20 o 3 21 0 5.37 14.29 26.80 o 4 21 0 47.02 40.19 37.89 o 5 21 0 0.03 22.97 64.31 o 6 21 0 392.18 466.62 62.44 o 7 21 0 698.17 581.99 79.31 o 8 21 0 69.35 62.76 70.81 o 0 22 0 159.50 187.87 24.41 o 1 22 0 734.61 727.03 30.73 o 2 22 0 49.31 43.15 18.76 o 3 22 0 0.32 23.73 15.51 o 4 22 0 419.61 407.26 47.25 o 5 22 0 177.13 106.69 41.17 o 6 22 0 7.08 -29.47 45.47 o 7 22 0 392.08 232.61 68.20 o 8 22 0 535.60 669.42 115.16 o 1 23 0 17.60 -2.44 26.80 o 2 23 0 1.21 -10.72 19.17 o 3 23 0 357.29 302.76 48.23 o 4 23 0 71.47 83.73 72.35 o 5 23 0 418.98 369.31 73.26 o 6 23 0 128.22 146.80 91.10 o 7 23 0 72.49 48.23 61.75 o 0 24 0 123.31 125.40 42.87 o 1 24 0 15.60 17.54 20.58 o 2 24 0 14.61 28.58 34.83 o 3 24 0 306.59 234.54 32.15 o 4 24 0 94.35 107.95 51.45 o 5 24 0 137.74 35.01 56.46 o 6 24 0 498.52 498.56 115.22 o 7 24 0 876.04 881.42 135.79 o 1 25 0 61.31 51.53 24.41 o 2 25 0 2.00 -4.10 24.73 o 3 25 0 79.90 29.37 46.35 o 4 25 0 8.15 0.40 51.05 o 5 25 0 0.27 39.24 57.92 o 6 25 0 89.46 82.79 86.02 o 0 26 0 4361.05 4789.60 672.56 o 1 26 0 14.30 -20.36 26.75 o 2 26 0 250.06 226.29 53.59 o 3 26 0 111.71 86.67 54.07 o 4 26 0 1130.15 1334.58 200.96 o 5 26 0 112.11 104.27 91.10 o 1 27 0 1452.91 1741.69 117.90 o 2 27 0 819.68 927.11 112.54 o 3 27 0 194.88 88.99 69.67 o 4 27 0 12.26 -13.22 83.06 o 0 28 0 895.90 1141.47 144.69 o 1 28 0 112.29 139.33 48.23 o 2 28 0 5.24 182.21 133.98 o 3 28 0 12.88 -123.26 123.26 o 1 29 0 182.00 203.64 53.59 o -12 1 1 214.48 229.40 57.92 o -11 1 1 464.52 391.50 37.89 o -10 1 1 72.86 50.61 16.74 o -9 1 1 70.38 68.48 16.74 o -8 1 1 801.31 826.50 33.48 o -7 1 1 217.30 196.09 18.76 o -6 1 1 2892.46 3134.01 54.85 o -5 1 1 3581.57 3695.91 60.63 o -4 1 1 598.58 587.41 18.76 o -3 1 1 455.50 447.50 11.37 o -2 1 1 2263.86 2145.94 28.23 o -1 1 1 402.16 352.74 10.72 o 1 1 1 2132.57 1881.26 34.10 o 2 1 1 11038.68 10478.29 171.24 o 3 1 1 73.04 64.31 8.92 o 4 1 1 1894.49 2041.61 50.22 o 5 1 1 1765.62 1835.94 41.68 o 6 1 1 6.69 10.72 11.37 o 7 1 1 690.42 762.94 53.59 o 8 1 1 94.74 100.95 18.95 o 9 1 1 27.87 25.82 20.58 o 10 1 1 325.96 314.09 45.55 o 11 1 1 97.58 81.33 32.04 o 12 1 1 2.93 -32.04 32.04 o -12 2 1 714.41 646.41 84.25 o -11 2 1 1225.61 1162.43 60.28 o -10 2 1 26.95 16.08 21.44 o -9 2 1 313.75 324.42 22.74 o -8 2 1 273.61 241.84 24.12 o -7 2 1 149.95 117.90 12.86 o -6 2 1 324.45 326.99 15.16 o -5 2 1 18.92 13.40 8.04 o -4 2 1 74.33 75.41 7.58 o -3 2 1 42.27 37.51 3.79 o -2 2 1 989.41 1010.24 15.16 o -1 2 1 32.39 46.97 8.04 o 1 2 1 337.70 316.27 11.37 o 2 2 1 2200.73 2116.61 72.35 o 3 2 1 491.83 468.93 15.16 o 4 2 1 908.47 868.30 28.23 o 5 2 1 0.50 2.68 13.40 o 6 2 1 270.27 244.00 16.74 o 7 2 1 69.28 60.14 16.74 o 8 2 1 77.00 58.95 21.44 o 9 2 1 94.89 85.26 20.58 o 10 2 1 422.73 349.76 48.23 o 11 2 1 626.74 581.60 50.30 o 12 2 1 2.69 -45.00 45.00 o -12 3 1 769.33 826.71 87.55 o -11 3 1 745.90 785.00 47.25 o -10 3 1 459.68 477.68 40.19 o -9 3 1 246.96 210.10 20.58 o -8 3 1 692.14 714.20 32.15 o -7 3 1 1268.15 1379.15 35.85 o -6 3 1 281.56 303.17 24.12 o -5 3 1 230.31 230.94 11.37 o -4 3 1 154.53 182.77 24.12 o -3 3 1 1632.44 1584.92 28.23 o -2 3 1 2.11 5.36 3.79 o -1 3 1 9743.92 8816.25 104.16 o 0 3 1 5781.94 5408.34 112.54 o 1 3 1 3852.68 3560.52 96.46 o 2 3 1 2968.49 2845.66 53.05 o 3 3 1 330.72 387.64 21.44 o 4 3 1 1452.52 1608.66 75.03 o 5 3 1 166.00 167.47 16.74 o 6 3 1 2397.45 2476.01 88.42 o 7 3 1 2031.40 1990.97 49.26 o 8 3 1 123.91 135.73 24.12 o 9 3 1 110.52 78.92 20.58 o 10 3 1 72.02 96.05 24.41 o 11 3 1 387.38 449.40 49.49 o 12 3 1 189.36 142.91 50.22 o -12 4 1 98.11 98.76 49.49 o -11 4 1 349.88 314.77 45.55 o -10 4 1 659.86 677.96 42.87 o -9 4 1 152.58 157.08 18.95 o -8 4 1 1346.15 1423.23 41.68 o -7 4 1 133.02 139.33 12.86 o -6 4 1 256.88 247.41 24.12 o -5 4 1 75.44 72.28 10.72 o -4 4 1 932.86 876.71 20.58 o -3 4 1 2587.12 2312.43 34.10 o -2 4 1 5074.67 4732.24 62.43 o -1 4 1 13194.54 12039.97 136.42 o 0 4 1 2009.59 1842.15 28.23 o 1 4 1 7198.03 6586.77 131.30 o 2 4 1 23691.65 22201.71 320.19 o 3 4 1 9503.59 9293.76 149.65 o 4 4 1 1004.27 806.13 24.41 o 5 4 1 273.99 295.14 18.95 o 6 4 1 991.27 1010.34 91.10 o 7 4 1 2060.66 2165.50 51.05 o 8 4 1 2623.60 2765.33 67.89 o 9 4 1 5.35 -16.08 18.95 o 10 4 1 73.87 82.14 58.95 o 11 4 1 211.71 174.69 32.04 o 12 4 1 415.75 308.14 57.52 o -12 5 1 572.65 561.87 78.59 o -11 5 1 496.44 481.40 39.65 o -10 5 1 128.45 128.62 48.23 o -9 5 1 1061.82 1149.52 41.68 o -8 5 1 20.34 25.26 12.86 o -7 5 1 2244.12 2373.28 48.83 o -6 5 1 14.02 5.36 11.37 o -5 5 1 1.10 10.72 7.58 o -4 5 1 2576.67 2536.80 41.17 o -3 5 1 312.51 380.79 11.37 o -2 5 1 21011.20 19671.30 219.69 o -1 5 1 502.87 514.69 11.37 o 0 5 1 8922.75 8269.66 105.90 o 1 5 1 590.44 589.69 15.16 o 2 5 1 24222.70 22848.34 329.61 o 3 5 1 7327.38 6845.73 111.74 o 4 5 1 6.05 20.36 8.92 o 5 5 1 111.75 96.76 11.37 o 6 5 1 708.38 705.54 26.53 o 7 5 1 3539.03 3709.51 93.78 o 8 5 1 554.43 525.95 28.23 o 9 5 1 32.24 8.04 18.95 o 10 5 1 12.57 -20.58 20.58 o 11 5 1 291.11 255.26 34.10 o 12 5 1 133.52 236.29 50.25 o -12 6 1 28.30 81.94 56.48 o -11 6 1 315.46 298.29 39.66 o -10 6 1 97.11 85.74 20.58 o -9 6 1 28.94 26.80 16.08 o -8 6 1 441.80 469.67 22.74 o -7 6 1 1133.75 1091.14 32.04 o -6 6 1 2255.84 2371.78 48.83 o -5 6 1 368.99 408.53 16.74 o -4 6 1 719.34 692.32 16.74 o -3 6 1 2356.50 2225.58 37.51 o -2 6 1 9214.81 8849.00 121.08 o -1 6 1 5.45 5.36 3.79 o 0 6 1 4258.77 3999.29 56.46 o 1 6 1 6748.78 6161.49 93.83 o 2 6 1 1126.97 1207.30 28.23 o 3 6 1 6238.00 6131.11 102.31 o 4 6 1 2577.07 2658.08 49.26 o 5 6 1 625.21 599.56 34.83 o 6 6 1 2423.26 2569.34 57.92 o 7 6 1 22.06 40.19 24.12 o 8 6 1 407.31 432.17 25.72 o 9 6 1 9.87 5.36 17.84 o 10 6 1 324.41 266.77 28.23 o 11 6 1 194.49 169.11 45.55 o 12 6 1 183.48 192.93 64.31 o -12 7 1 1471.71 1704.17 155.41 o -11 7 1 950.81 942.23 107.18 o -10 7 1 38.24 21.44 26.80 o -9 7 1 904.18 914.15 37.33 o -8 7 1 930.12 959.39 30.32 o -7 7 1 10128.96 10955.12 170.40 o -6 7 1 46.69 54.13 7.58 o -5 7 1 146.74 137.98 13.40 o -4 7 1 420.90 419.44 40.19 o -3 7 1 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