#------------------------------------------------------------------------------ #$Date: 2011-09-16 16:46:08 +0100 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: svn://www.crystallography.net/cod/hkl/2/2008406.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_2008406_Fobs loop_ _publ_author_name 'Bats, J. W.' 'Kr\"amer, N. H.' 'Linde, H. F. G.' _publ_section_title ; 1\a,4\a,4a\b,9\b,10\b,10a\b-Hexahydro-9,10-epithioanthracene-1,4-diol ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900027 _journal_volume 55 _journal_year 1999 _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 93.636 _cell_angle_gamma 90.000 _cell_length_a 7.3176 _cell_length_b 8.9755 _cell_length_c 17.9090 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8215 _[local]_cod_data_source_file qa0104sup2.hkl _[local]_cod_data_source_block linde #BEGIN Tags that were not found in dictionaries: _shelx_title ' linde' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.19 _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 0 501.50 504.40 5.70 o 2 0 0 266.61 304.39 1.28 o 3 0 0 761.13 839.04 2.73 o 4 0 0 768.49 976.18 3.53 o 5 0 0 686.10 696.94 3.69 o 6 0 0 80.91 64.74 0.92 o 7 0 0 186.20 212.39 2.45 o 8 0 0 5.98 5.81 0.31 o 1 1 0 12778.43 11809.21 48.42 o 2 1 0 97.14 90.48 0.77 o 3 1 0 27.99 18.48 0.25 o 4 1 0 249.82 276.48 2.11 o 5 1 0 80.27 70.52 0.96 o 6 1 0 1542.31 1558.15 6.86 o 7 1 0 0.20 0.79 0.33 o 8 1 0 87.08 77.33 1.08 o 0 2 0 188.38 196.00 0.97 o 1 2 0 5403.64 5318.32 32.22 o 2 2 0 2272.91 2389.44 22.48 o 3 2 0 810.57 854.51 3.09 o 4 2 0 1.61 4.55 0.21 o 5 2 0 197.90 180.73 2.06 o 6 2 0 58.54 68.68 0.95 o 7 2 0 392.27 332.39 3.22 o 8 2 0 0.56 0.54 0.32 o 1 3 0 893.55 742.09 6.48 o 2 3 0 182.81 211.68 1.45 o 3 3 0 329.52 292.11 1.97 o 4 3 0 926.81 908.66 4.12 o 5 3 0 365.50 350.02 2.95 o 6 3 0 238.32 230.41 2.74 o 7 3 0 13.56 17.26 0.41 o 8 3 0 57.39 51.01 0.71 o 0 4 0 355.56 273.15 1.78 o 1 4 0 58.10 45.26 0.62 o 2 4 0 143.28 111.42 1.21 o 3 4 0 1012.88 972.28 4.03 o 4 4 0 14.16 11.73 0.29 o 5 4 0 204.36 196.98 2.37 o 6 4 0 88.59 86.21 1.24 o 7 4 0 0.67 1.37 0.28 o 8 4 0 0.22 1.12 0.24 o 1 5 0 6.20 4.51 0.17 o 2 5 0 327.25 308.09 2.36 o 3 5 0 912.56 856.30 4.22 o 4 5 0 31.22 31.76 0.47 o 5 5 0 106.47 108.35 1.47 o 6 5 0 37.01 40.88 0.59 o 7 5 0 1.90 2.34 0.29 o 0 6 0 889.29 780.05 4.14 o 1 6 0 10.63 16.03 0.32 o 2 6 0 375.16 333.49 2.81 o 3 6 0 23.12 20.05 0.39 o 4 6 0 405.66 417.78 3.54 o 5 6 0 1.29 1.48 0.31 o 6 6 0 26.52 28.97 0.51 o 7 6 0 59.09 59.83 0.86 o 1 7 0 523.69 537.62 3.85 o 2 7 0 199.31 192.73 2.39 o 3 7 0 30.63 36.06 0.53 o 4 7 0 31.90 29.56 0.54 o 5 7 0 67.28 73.68 1.05 o 6 7 0 61.31 65.39 0.89 o 0 8 0 136.34 132.53 1.81 o 1 8 0 359.58 357.75 3.42 o 2 8 0 117.50 116.79 1.69 o 3 8 0 44.10 39.77 0.58 o 4 8 0 6.72 8.16 0.35 o 5 8 0 58.19 56.72 0.77 o 6 8 0 0.02 0.18 0.17 o 1 9 0 210.15 211.96 2.56 o 2 9 0 3.12 3.07 0.31 o 3 9 0 0.28 0.72 0.26 o 4 9 0 6.53 7.72 0.27 o 5 9 0 5.88 6.06 0.22 o 0 10 0 59.42 60.67 0.83 o 1 10 0 63.20 68.51 0.95 o 2 10 0 2.96 3.61 0.23 o 3 10 0 3.33 4.15 0.20 o -8 1 1 4.95 5.20 0.32 o -7 1 1 23.85 19.18 0.45 o -6 1 1 193.49 189.03 2.42 o -5 1 1 392.14 405.86 3.10 o -4 1 1 8.39 6.32 0.21 o -3 1 1 964.08 1173.77 14.78 o -2 1 1 1.45 1.84 0.09 o -1 1 1 8.31 9.43 0.13 o 0 1 1 525.53 548.04 6.56 o 1 1 1 515.73 522.19 6.73 o 2 1 1 241.88 219.32 1.26 o 3 1 1 1058.09 1210.32 9.79 o 4 1 1 1978.50 2393.15 29.64 o 5 1 1 74.65 82.34 1.14 o 6 1 1 5.08 11.65 0.40 o 7 1 1 1.99 3.64 0.36 o 8 1 1 0.29 0.87 0.30 o -8 2 1 0.00 0.04 0.26 o -7 2 1 1.14 1.95 0.33 o -6 2 1 34.21 40.04 0.58 o -5 2 1 174.74 180.87 2.01 o -4 2 1 439.46 480.57 2.71 o -3 2 1 353.44 362.47 1.98 o -2 2 1 134.11 133.70 1.02 o -1 2 1 743.44 684.48 8.44 o 0 2 1 1961.69 2060.07 18.04 o 1 2 1 1377.23 1412.75 14.82 o 2 2 1 67.63 68.59 0.76 o 3 2 1 295.76 348.70 2.01 o 4 2 1 18.56 21.52 0.32 o 5 2 1 0.21 0.69 0.23 o 6 2 1 61.54 56.02 0.77 o 7 2 1 339.79 300.05 3.13 o 8 2 1 0.09 0.54 0.27 o -8 3 1 10.41 8.55 0.30 o -7 3 1 0.07 0.04 0.29 o -6 3 1 93.62 97.29 1.40 o -5 3 1 89.85 90.26 1.27 o -4 3 1 38.52 37.93 0.54 o -3 3 1 155.74 147.72 1.40 o -2 3 1 3.17 3.97 0.12 o -1 3 1 1096.92 1058.58 13.79 o 0 3 1 1895.01 1999.89 21.09 o 1 3 1 703.40 686.23 2.36 o 2 3 1 5.10 6.03 0.14 o 3 3 1 835.03 894.67 3.51 o 4 3 1 5.36 7.65 0.25 o 5 3 1 151.18 153.37 2.04 o 6 3 1 171.07 169.63 2.19 o 7 3 1 0.15 1.98 0.31 o 8 3 1 0.00 0.22 0.21 o -8 4 1 10.98 11.01 0.32 o -7 4 1 28.63 26.77 0.51 o -6 4 1 35.01 29.20 0.53 o -5 4 1 27.49 25.18 0.46 o -4 4 1 214.95 225.18 2.24 o -3 4 1 214.73 217.71 1.92 o -2 4 1 3.16 2.89 0.14 o -1 4 1 222.42 202.93 1.53 o 0 4 1 465.69 481.64 2.38 o 1 4 1 20.85 17.52 0.24 o 2 4 1 7.57 5.63 0.16 o 3 4 1 604.98 651.22 3.36 o 4 4 1 10.81 10.58 0.27 o 5 4 1 29.69 33.89 0.51 o 6 4 1 353.09 338.06 3.32 o 7 4 1 6.12 5.63 0.33 o 8 4 1 31.89 32.83 0.46 o -7 5 1 0.09 0.00 0.08 o -6 5 1 162.38 159.79 1.98 o -5 5 1 4.70 6.17 0.34 o -4 5 1 148.90 145.35 1.99 o -3 5 1 629.83 629.64 3.69 o -2 5 1 621.52 594.58 3.31 o -1 5 1 85.25 106.25 1.34 o 0 5 1 106.20 87.66 1.18 o 1 5 1 4.98 4.47 0.18 o 2 5 1 65.98 63.13 0.91 o 3 5 1 0.89 0.87 0.19 o 4 5 1 156.18 145.07 1.84 o 5 5 1 12.43 10.40 0.37 o 6 5 1 138.94 123.26 1.74 o 7 5 1 25.51 26.66 0.46 o -7 6 1 0.46 0.32 0.23 o -6 6 1 0.47 0.76 0.30 o -5 6 1 225.25 220.29 2.73 o -4 6 1 37.60 41.49 0.56 o -3 6 1 63.86 61.32 0.87 o -2 6 1 6.21 6.89 0.25 o -1 6 1 393.68 399.17 3.00 o 0 6 1 355.37 364.90 2.79 o 1 6 1 814.84 812.34 4.21 o 2 6 1 142.86 134.21 1.82 o 3 6 1 125.26 125.26 1.58 o 4 6 1 325.83 314.28 3.06 o 5 6 1 347.37 349.69 3.38 o 6 6 1 1.05 0.97 0.30 o 7 6 1 60.22 63.60 0.88 o -6 7 1 0.54 0.83 0.24 o -5 7 1 1.18 0.83 0.31 o -4 7 1 277.46 262.41 2.92 o -3 7 1 66.05 65.88 0.93 o -2 7 1 225.00 225.00 2.59 o -1 7 1 40.45 44.76 0.64 o 0 7 1 3.43 2.38 0.25 o 1 7 1 5.46 6.17 0.30 o 2 7 1 78.66 77.88 1.08 o 3 7 1 3.76 4.47 0.29 o 4 7 1 16.53 15.38 0.42 o 5 7 1 46.85 48.46 0.69 o 6 7 1 1.59 0.61 0.22 o -6 8 1 1.13 1.48 0.18 o -5 8 1 3.60 4.69 0.27 o -4 8 1 76.34 81.32 1.14 o -3 8 1 140.37 131.55 1.80 o -2 8 1 6.58 6.75 0.35 o -1 8 1 0.28 1.91 0.28 o 0 8 1 2.21 4.37 0.29 o 1 8 1 26.00 25.79 0.48 o 2 8 1 163.03 151.77 1.93 o 3 8 1 44.66 45.63 0.62 o 4 8 1 0.60 0.94 0.28 o 5 8 1 2.41 2.71 0.24 o 6 8 1 1.51 2.09 0.19 o -5 9 1 9.57 8.88 0.24 o -4 9 1 6.53 6.42 0.26 o -3 9 1 64.94 63.94 0.89 o -2 9 1 20.94 21.16 0.46 o -1 9 1 0.16 0.54 0.26 o 0 9 1 6.72 7.11 0.33 o 1 9 1 0.61 0.69 0.26 o 2 9 1 221.23 213.12 2.46 o 3 9 1 1.96 2.42 0.29 o 4 9 1 2.47 2.56 0.22 o -3 10 1 71.16 66.02 0.96 o -2 10 1 88.09 83.90 1.15 o -1 10 1 0.05 0.32 0.21 o 0 10 1 5.26 6.21 0.30 o 1 10 1 37.71 36.37 0.51 o 2 10 1 24.83 23.01 0.35 o 3 10 1 8.89 9.71 0.24 o -8 0 2 77.63 68.77 0.95 o -7 0 2 578.39 565.75 4.13 o -6 0 2 182.63 168.82 2.29 o -5 0 2 338.54 335.25 2.81 o -4 0 2 174.00 228.25 1.97 o -3 0 2 569.50 585.35 2.64 o -2 0 2 451.19 443.91 1.89 o -1 0 2 5240.03 5229.10 31.37 o 0 0 2 2472.19 2570.69 17.72 o 1 0 2 3254.46 3481.48 23.03 o 2 0 2 886.08 973.81 13.21 o 3 0 2 496.44 564.14 2.39 o 4 0 2 1209.93 1249.21 4.32 o 5 0 2 214.47 220.84 2.16 o 6 0 2 259.03 251.53 2.68 o 7 0 2 128.32 113.67 1.63 o 8 0 2 7.89 6.17 0.32 o -8 1 2 21.99 21.56 0.44 o -7 1 2 122.97 117.12 1.66 o -6 1 2 100.77 99.26 1.41 o -5 1 2 0.23 2.16 0.25 o -4 1 2 2212.10 2373.98 31.50 o -3 1 2 40.84 62.83 0.85 o -2 1 2 3385.33 3710.54 28.85 o -1 1 2 8337.04 8003.07 40.38 o 0 1 2 9000.54 8641.18 39.96 o 1 1 2 3955.39 4046.82 26.15 o 2 1 2 195.25 228.12 1.34 o 3 1 2 112.10 99.26 1.11 o 4 1 2 580.61 696.95 3.38 o 5 1 2 261.87 252.30 2.44 o 6 1 2 86.06 96.82 1.32 o 7 1 2 233.48 214.70 2.64 o 8 1 2 143.73 145.15 1.94 o -8 2 2 13.89 13.83 0.38 o -7 2 2 150.22 138.89 1.85 o -6 2 2 408.85 406.04 3.57 o -5 2 2 498.83 502.86 3.46 o -4 2 2 6.43 4.62 0.20 o -3 2 2 564.48 537.24 2.52 o -2 2 2 676.11 747.46 2.47 o -1 2 2 1933.10 1840.90 17.65 o 0 2 2 2851.65 2926.80 23.10 o 1 2 2 3450.19 3491.83 26.43 o 2 2 2 1816.38 1906.17 21.48 o 3 2 2 190.47 211.24 1.67 o 4 2 2 636.64 613.14 3.36 o 5 2 2 469.14 455.90 3.46 o 6 2 2 48.06 53.31 0.75 o 7 2 2 309.00 328.70 3.27 o 8 2 2 0.98 2.71 0.28 o -8 3 2 28.13 30.39 0.44 o -7 3 2 21.94 20.62 0.47 o -6 3 2 399.95 397.48 3.53 o -5 3 2 171.99 205.33 2.30 o -4 3 2 425.05 397.16 2.69 o -3 3 2 25.65 43.65 0.63 o -2 3 2 395.81 362.89 1.91 o -1 3 2 2124.69 2019.91 21.79 o 0 3 2 4113.71 4350.33 34.13 o 1 3 2 140.31 116.13 1.03 o 2 3 2 64.98 65.05 0.86 o 3 3 2 21.57 30.31 0.44 o 4 3 2 84.58 88.10 1.18 o 5 3 2 632.41 661.40 4.28 o 6 3 2 310.08 318.99 3.22 o 7 3 2 232.25 243.06 2.69 o 8 3 2 54.05 59.11 0.85 o -8 4 2 52.54 51.08 0.71 o -7 4 2 180.71 184.12 2.39 o -6 4 2 97.70 93.00 1.33 o -5 4 2 358.58 352.28 3.17 o -4 4 2 180.63 173.39 1.97 o -3 4 2 79.01 69.78 0.96 o -2 4 2 146.46 127.98 1.34 o -1 4 2 1800.77 1800.78 24.06 o 0 4 2 1173.23 1106.52 15.74 o 1 4 2 1151.67 1169.03 3.79 o 2 4 2 821.32 743.88 3.30 o 3 4 2 99.10 91.82 1.21 o 4 4 2 156.20 130.28 1.62 o 5 4 2 200.63 192.05 2.39 o 6 4 2 292.51 285.10 3.05 o 7 4 2 105.09 99.64 1.45 o 8 4 2 1.51 2.89 0.24 o -7 5 2 198.96 191.11 2.28 o -6 5 2 28.51 31.00 0.53 o -5 5 2 0.76 2.89 0.29 o -4 5 2 344.62 311.86 2.92 o -3 5 2 56.36 55.77 0.83 o -2 5 2 645.43 615.65 3.37 o -1 5 2 356.66 324.65 2.36 o 0 5 2 313.55 332.26 2.31 o 1 5 2 2450.50 2345.22 32.44 o 2 5 2 97.23 94.24 1.22 o 3 5 2 406.64 346.15 2.72 o 4 5 2 4.74 5.34 0.29 o 5 5 2 129.72 128.05 1.78 o 6 5 2 165.34 161.28 2.09 o 7 5 2 13.55 13.97 0.37 o -7 6 2 88.39 96.34 1.28 o -6 6 2 87.91 83.66 1.15 o -5 6 2 22.86 24.27 0.49 o -4 6 2 62.28 61.09 0.84 o -3 6 2 70.71 70.32 0.99 o -2 6 2 214.55 195.27 2.19 o -1 6 2 341.23 320.02 2.68 o 0 6 2 926.37 928.37 4.52 o 1 6 2 10.99 7.33 0.25 o 2 6 2 470.63 443.55 3.25 o 3 6 2 325.68 318.86 2.88 o 4 6 2 574.52 566.90 4.14 o 5 6 2 148.80 150.21 1.97 o 6 6 2 28.31 30.31 0.51 o 7 6 2 29.13 24.07 0.35 o -6 7 2 178.82 170.78 2.05 o -5 7 2 90.88 87.07 1.21 o -4 7 2 45.53 45.20 0.61 o -3 7 2 225.58 230.15 2.68 o -2 7 2 420.89 406.90 3.49 o -1 7 2 754.19 733.51 4.62 o 0 7 2 21.78 17.34 0.38 o 1 7 2 165.50 150.56 1.93 o 2 7 2 9.37 9.56 0.32 o 3 7 2 151.39 150.27 1.88 o 4 7 2 180.35 174.86 2.38 o 5 7 2 184.15 189.47 2.43 o 6 7 2 0.22 0.61 0.22 o -6 8 2 14.89 14.27 0.25 o -5 8 2 117.83 119.01 1.50 o -4 8 2 0.03 0.72 0.28 o -3 8 2 700.63 687.04 4.67 o -2 8 2 336.80 349.41 3.37 o -1 8 2 53.38 52.16 0.75 o 0 8 2 170.17 173.05 2.37 o 1 8 2 36.87 42.21 0.60 o 2 8 2 49.31 44.09 0.61 o 3 8 2 0.20 1.48 0.26 o 4 8 2 51.31 53.50 0.73 o 5 8 2 1.39 1.15 0.22 o -5 9 2 35.22 34.62 0.47 o -4 9 2 286.32 281.11 2.45 o -3 9 2 36.94 34.16 0.51 o -2 9 2 123.11 121.80 1.65 o -1 9 2 17.95 18.70 0.41 o 0 9 2 4.47 6.71 0.32 o 1 9 2 11.44 13.57 0.38 o 2 9 2 16.07 13.61 0.38 o 3 9 2 206.73 217.13 2.37 o 4 9 2 1.06 0.65 0.20 o -3 10 2 92.12 86.60 1.14 o -2 10 2 8.80 6.75 0.25 o -1 10 2 85.76 88.08 1.22 o 0 10 2 14.27 13.68 0.35 o 1 10 2 4.66 6.39 0.26 o 2 10 2 149.37 159.87 1.79 o 3 10 2 6.64 6.75 0.22 o -8 1 3 0.56 0.47 0.32 o -7 1 3 37.47 36.69 0.60 o -6 1 3 768.14 790.04 5.12 o -5 1 3 21.07 17.91 0.37 o -4 1 3 219.47 282.33 2.19 o -3 1 3 674.06 790.70 3.07 o -2 1 3 9.43 8.85 0.15 o -1 1 3 434.90 408.21 1.50 o 0 1 3 151.54 159.81 0.88 o 1 1 3 1329.28 1298.68 14.40 o 2 1 3 9.79 11.74 0.17 o 3 1 3 1425.95 1636.76 13.76 o 4 1 3 21.02 22.40 0.34 o 5 1 3 0.26 0.54 0.22 o 6 1 3 0.98 1.12 0.31 o 7 1 3 132.30 111.41 1.53 o 8 1 3 12.55 11.48 0.35 o -8 2 3 3.25 3.61 0.29 o -7 2 3 0.90 1.05 0.30 o -6 2 3 537.27 521.83 4.06 o -5 2 3 194.80 202.93 2.24 o -4 2 3 105.58 128.44 1.52 o -3 2 3 194.00 215.72 1.63 o -2 2 3 219.74 238.24 1.48 o -1 2 3 67.25 79.86 0.75 o 0 2 3 6417.88 6644.57 40.55 o 1 2 3 1150.02 1146.78 14.75 o 2 2 3 94.99 108.22 1.03 o 3 2 3 23.09 23.96 0.32 o 4 2 3 669.86 779.82 3.90 o 5 2 3 11.55 10.25 0.33 o 6 2 3 364.10 316.13 3.21 o 7 2 3 2.91 2.35 0.35 o 8 2 3 3.88 7.40 0.30 o -8 3 3 4.67 4.26 0.29 o -7 3 3 42.33 41.51 0.59 o -6 3 3 7.53 7.54 0.38 o -5 3 3 253.27 274.27 2.73 o -4 3 3 103.37 131.75 1.62 o -3 3 3 163.13 171.27 1.60 o -2 3 3 64.02 65.95 0.90 o -1 3 3 16.64 16.11 0.23 o 0 3 3 2055.56 2127.27 23.27 o 1 3 3 1074.15 1060.06 14.00 o 2 3 3 68.63 64.40 0.83 o 3 3 3 12.04 17.40 0.29 o 4 3 3 116.96 138.71 1.76 o 5 3 3 172.20 189.35 2.32 o 6 3 3 9.29 9.17 0.41 o 7 3 3 159.09 137.90 1.75 o 8 3 3 0.65 0.51 0.22 o -8 4 3 3.85 2.99 0.29 o -7 4 3 93.53 86.95 1.21 o -6 4 3 196.33 200.25 2.66 o -5 4 3 204.59 202.26 2.45 o -4 4 3 50.88 43.05 0.60 o -3 4 3 74.66 101.29 1.34 o -2 4 3 19.75 21.46 0.30 o -1 4 3 460.96 447.58 2.37 o 0 4 3 115.78 115.07 1.19 o 1 4 3 2469.01 2549.78 30.15 o 2 4 3 70.33 74.81 0.92 o 3 4 3 207.04 208.20 1.99 o 4 4 3 3.06 3.28 0.25 o 5 4 3 133.45 135.93 1.83 o 6 4 3 23.84 24.70 0.51 o 7 4 3 9.03 10.90 0.37 o 8 4 3 2.54 2.38 0.22 o -7 5 3 27.41 29.05 0.51 o -6 5 3 11.02 10.86 0.42 o -5 5 3 73.88 79.49 1.09 o -4 5 3 18.58 17.69 0.39 o -3 5 3 254.68 268.02 2.45 o -2 5 3 67.61 60.71 0.86 o -1 5 3 173.79 159.53 1.69 o 0 5 3 122.16 121.26 1.43 o 1 5 3 800.10 840.81 3.84 o 2 5 3 9.30 8.63 0.23 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