#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2009175.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_2009175_Fobs loop_ _publ_author_name 'Kresge, A. J.' 'Lough, A. J.' 'Popik, V. V.' _publ_section_title ; 1,3-Dihydrobenzo[c]thiophene-1-carboxylic acid ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900139 _journal_volume 55 _journal_year 1999 _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 123.817 _cell_angle_gamma 90.000 _cell_length_a 27.2196 _cell_length_b 4.1574 _cell_length_c 17.2303 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7720 _[local]_cod_data_source_file qb0112sup2.hkl _[local]_cod_data_source_block k9956 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k9956 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.29 _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 0 296.79 332.74 13.05 o 8 0 0 27556.92 26810.85 876.74 o 10 0 0 188.76 202.21 13.05 o 12 0 0 1378.04 1387.78 48.30 o 14 0 0 1763.01 1803.10 61.37 o 16 0 0 6605.60 6905.53 246.02 o 18 0 0 722.12 747.64 33.92 o 20 0 0 3390.81 3654.59 125.39 o 22 0 0 1173.81 1139.20 46.98 o 24 0 0 31.29 9.13 26.09 o 26 0 0 20.87 5.22 39.13 o 28 0 0 89.87 104.35 46.96 o 1 1 0 3150.54 3032.77 142.80 o 3 1 0 11556.19 11305.24 395.54 o 5 1 0 40221.02 40902.98 1258.78 o 7 1 0 15.72 0.00 6.52 o 9 1 0 3259.00 3496.24 88.91 o 11 1 0 414.54 378.37 13.05 o 13 1 0 4040.27 4076.14 103.28 o 15 1 0 325.25 290.92 11.74 o 17 1 0 84.72 75.66 6.52 o 19 1 0 780.48 782.87 23.49 o 21 1 0 102.34 129.14 16.96 o 23 1 0 17.28 9.13 14.35 o 25 1 0 1059.06 1072.56 41.75 o 27 1 0 773.57 811.51 53.49 o 0 2 0 138.39 156.54 19.57 o 2 2 0 557.31 621.12 39.15 o 4 2 0 4668.77 4969.46 321.88 o 6 2 0 1184.10 1447.61 48.30 o 8 2 0 373.45 397.92 15.66 o 10 2 0 183.74 140.89 13.04 o 12 2 0 42.13 46.96 14.35 o 14 2 0 691.75 681.09 27.40 o 16 2 0 3368.95 3385.63 109.72 o 18 2 0 139.11 135.66 20.87 o 20 2 0 0.68 -14.35 14.35 o 22 2 0 58.75 57.39 15.65 o 24 2 0 176.26 178.71 22.18 o 26 2 0 3.50 57.39 49.57 o 1 3 0 395.29 437.05 24.79 o 3 3 0 1644.31 1770.10 82.24 o 5 3 0 1166.09 1175.87 71.78 o 7 3 0 19.47 -3.91 26.09 o 9 3 0 1421.92 1343.01 57.43 o 11 3 0 1766.35 1708.64 66.57 o 13 3 0 0.19 -3.91 16.96 o 15 3 0 526.48 557.07 30.01 o 17 3 0 329.01 341.78 26.09 o 19 3 0 679.40 610.58 32.62 o 21 3 0 892.27 1008.56 100.46 o 23 3 0 426.64 410.93 40.44 o 0 4 0 864.95 835.06 56.11 o 2 4 0 818.56 799.82 46.97 o 4 4 0 424.96 384.85 27.40 o 6 4 0 625.39 654.94 54.80 o 8 4 0 1257.12 1363.67 71.77 o 10 4 0 598.09 591.00 44.36 o 12 4 0 1053.32 957.74 50.89 o 14 4 0 533.61 542.71 57.40 o 16 4 0 738.72 788.02 73.06 o 18 4 0 284.92 279.16 58.70 o 1 5 0 3.98 -14.35 40.44 o 3 5 0 544.99 592.28 49.57 o 5 5 0 66.49 39.13 33.91 o 7 5 0 114.89 95.22 44.35 o 9 5 0 67.63 65.22 37.83 o -29 1 1 494.46 386.15 36.53 o -27 1 1 292.90 331.34 35.22 o -25 1 1 377.85 349.61 22.18 o -23 1 1 28.76 45.65 16.96 o -21 1 1 742.90 726.74 23.49 o -19 1 1 5537.31 5619.25 112.44 o -17 1 1 1601.49 1544.21 32.63 o -15 1 1 3683.61 3689.24 82.33 o -13 1 1 47.34 36.52 7.83 o -11 1 1 4904.91 4742.57 117.78 o -9 1 1 19.28 52.18 6.52 o -7 1 1 4012.43 3715.57 85.10 o -5 1 1 12752.52 12549.23 337.27 o -3 1 1 20221.15 19922.18 717.05 o -1 1 1 27161.48 27075.10 1657.63 o 1 1 1 16973.84 16440.67 1019.63 o 3 1 1 10797.47 10096.66 330.04 o 5 1 1 4423.08 4253.02 125.74 o 7 1 1 217.62 182.64 7.83 o 9 1 1 2297.67 2078.50 62.71 o 11 1 1 1070.38 1045.46 27.41 o 13 1 1 5244.73 5604.58 136.03 o 15 1 1 21.46 23.48 7.83 o 17 1 1 2029.35 2054.85 41.78 o 19 1 1 802.03 815.48 26.10 o 21 1 1 1081.52 1089.57 40.45 o 23 1 1 125.15 105.66 19.57 o 25 1 1 352.42 309.17 33.92 o 27 1 1 73.35 116.09 28.70 o -28 2 1 18.77 20.87 52.17 o -26 2 1 12.75 10.43 46.96 o -24 2 1 1353.93 1490.24 60.03 o -22 2 1 410.59 410.93 20.87 o -20 2 1 72.64 69.13 22.17 o -18 2 1 155.73 159.14 16.96 o -16 2 1 859.29 936.88 37.84 o -14 2 1 2923.42 2872.19 88.82 o -12 2 1 47.42 44.35 13.04 o -10 2 1 1059.07 960.57 26.10 o -8 2 1 1306.40 1251.86 36.55 o -6 2 1 5810.17 5843.11 191.15 o -4 2 1 4.52 19.57 16.96 o -2 2 1 4095.94 4018.55 248.54 o 0 2 1 1790.15 1743.52 109.70 o 2 2 1 7580.49 7348.86 456.27 o 4 2 1 1636.42 1933.81 79.65 o 6 2 1 10298.22 10309.25 345.17 o 8 2 1 14159.74 15059.93 433.81 o 10 2 1 0.14 -3.91 13.04 o 12 2 1 816.80 840.33 27.40 o 14 2 1 1119.90 1111.86 33.93 o 16 2 1 4384.74 4782.35 156.80 o 18 2 1 129.46 118.70 15.65 o 20 2 1 58.38 44.35 14.35 o 22 2 1 892.86 936.81 33.92 o 24 2 1 2927.14 3779.57 271.55 o 26 2 1 6.56 -13.04 49.57 o -25 3 1 22.49 13.04 33.91 o -23 3 1 1.34 31.30 46.96 o -21 3 1 233.03 238.72 46.96 o -19 3 1 189.72 190.45 22.18 o -17 3 1 0.01 -5.22 19.57 o -15 3 1 97.19 73.05 18.26 o -13 3 1 6.69 11.74 15.65 o -11 3 1 811.98 777.66 33.92 o -9 3 1 1379.81 1384.76 49.60 o -7 3 1 0.34 31.30 26.09 o -5 3 1 2336.09 2500.60 180.20 o -3 3 1 136.28 150.01 27.39 o -1 3 1 772.44 777.69 32.62 o 1 3 1 30.55 50.87 18.26 o 3 3 1 3152.97 3567.50 173.74 o 5 3 1 253.70 281.78 31.31 o 7 3 1 1406.16 1687.58 90.06 o 9 3 1 325.09 263.52 18.26 o 11 3 1 5581.88 5810.78 213.08 o 13 3 1 96.87 76.96 20.87 o 15 3 1 4.80 9.13 19.57 o 17 3 1 66.57 82.18 24.78 o 19 3 1 1060.20 1250.01 83.51 o 21 3 1 334.37 284.38 28.70 o 23 3 1 14.93 54.78 39.13 o -20 4 1 75.02 131.74 58.70 o -18 4 1 317.70 322.21 57.40 o -16 4 1 0.23 22.17 46.96 o -14 4 1 10.18 5.22 43.04 o -12 4 1 22.98 36.52 31.30 o -10 4 1 224.85 176.10 31.31 o -8 4 1 638.68 581.88 54.80 o -6 4 1 176.16 275.24 41.74 o -4 4 1 444.06 448.77 33.92 o -2 4 1 0.33 -24.78 24.78 o 0 4 1 0.06 -11.74 19.57 o 2 4 1 22.45 16.96 22.17 o 4 4 1 92.62 142.18 30.00 o 6 4 1 22.82 22.17 36.52 o 8 4 1 371.93 373.10 35.22 o 10 4 1 287.38 203.50 27.39 o 12 4 1 415.90 360.05 35.22 o 14 4 1 415.82 403.10 54.79 o 16 4 1 153.39 160.44 50.87 o 18 4 1 41.12 -3.91 54.78 o -11 5 1 103.32 61.31 44.35 o -9 5 1 12.64 13.04 44.35 o -7 5 1 384.88 378.31 43.05 o -5 5 1 303.54 333.95 46.96 o -3 5 1 356.89 392.66 46.96 o -1 5 1 92.83 100.44 35.22 o 1 5 1 428.42 423.97 37.83 o 3 5 1 389.40 407.01 41.74 o 5 5 1 207.54 185.23 45.66 o 7 5 1 0.01 31.30 44.35 o 9 5 1 63.84 106.96 61.31 o -30 0 2 404.00 431.80 60.01 o -28 0 2 290.27 232.20 48.27 o -26 0 2 5918.25 6845.97 318.90 o -24 0 2 1500.40 1493.01 66.56 o -22 0 2 398.23 430.51 27.40 o -20 0 2 323.85 280.48 22.18 o -18 0 2 2805.47 2690.61 97.96 o -16 0 2 3876.72 3786.67 126.79 o -14 0 2 240.52 251.78 15.65 o -12 0 2 597.29 615.93 22.18 o -10 0 2 8696.78 8006.28 256.32 o -8 0 2 8128.13 7671.66 193.50 o -6 0 2 2041.66 1910.34 71.96 o 2 0 2 19408.34 18797.16 477.84 o 4 0 2 2230.45 2186.79 57.55 o 6 0 2 8776.41 8696.71 239.35 o 8 0 2 2140.75 2294.22 65.33 o 10 0 2 13601.23 14523.55 372.36 o 12 0 2 42.38 9.13 11.74 o 14 0 2 9062.88 9619.45 355.06 o 16 0 2 460.58 470.97 24.79 o 18 0 2 111.10 118.70 19.57 o 20 0 2 1102.44 1012.60 56.11 o 22 0 2 1952.65 2041.40 99.20 o 24 0 2 960.41 694.14 91.33 o 26 0 2 63.33 9.13 44.35 o -29 1 2 116.67 99.14 33.91 o -27 1 2 3.82 7.83 28.70 o -25 1 2 110.09 88.70 19.57 o -23 1 2 190.23 191.75 16.96 o -21 1 2 1945.21 2072.94 57.44 o -19 1 2 1371.22 1342.99 28.71 o -17 1 2 81.22 87.40 6.52 o -15 1 2 47.22 43.05 9.13 o -13 1 2 2130.05 2077.94 50.94 o -11 1 2 675.59 631.61 18.27 o -9 1 2 170.01 216.55 10.44 o -7 1 2 4792.78 4533.89 132.35 o -5 1 2 10.89 16.96 5.22 o -3 1 2 14448.87 14386.20 561.59 o 1 1 2 3292.95 3209.16 129.62 o 3 1 2 3331.25 3613.34 87.68 o 5 1 2 20654.26 21221.96 585.26 o 7 1 2 96.63 121.31 7.83 o 9 1 2 398.25 430.55 11.74 o 11 1 2 1198.46 1203.42 28.72 o 13 1 2 76.51 71.74 7.83 o 15 1 2 69.38 69.13 9.13 o 17 1 2 796.68 743.73 20.88 o 19 1 2 1125.63 1114.40 37.84 o 21 1 2 61.77 50.87 15.65 o 23 1 2 99.57 138.27 22.17 o 25 1 2 1665.93 1889.69 109.62 o -28 2 2 10.25 -18.26 50.87 o -26 2 2 478.87 460.51 27.40 o -24 2 2 9.79 5.22 14.35 o -22 2 2 18.09 11.74 19.57 o -20 2 2 2088.43 2189.15 65.27 o -18 2 2 546.72 493.16 24.79 o -16 2 2 34.23 24.78 15.65 o -14 2 2 683.18 688.93 26.10 o -12 2 2 371.09 358.77 16.96 o -10 2 2 5263.92 5175.35 137.36 o -8 2 2 4401.41 4767.13 122.94 o -6 2 2 205.00 157.85 13.05 o -4 2 2 29.33 10.44 16.96 o -2 2 2 1835.23 1841.49 111.01 o 0 2 2 155.21 146.10 23.48 o 2 2 2 119.79 88.70 18.26 o 4 2 2 1505.99 1600.64 65.28 o 6 2 2 2087.67 2089.48 62.68 o 8 2 2 38.79 11.74 10.44 o 10 2 2 383.83 390.08 18.26 o 12 2 2 505.55 457.94 20.87 o 14 2 2 1428.99 1359.95 44.37 o 16 2 2 101.82 93.92 14.35 o 18 2 2 134.55 112.18 16.96 o 20 2 2 142.38 125.22 16.96 o 22 2 2 44.03 35.22 15.65 o 24 2 2 223.29 256.98 53.48 o -25 3 2 208.15 203.49 44.35 o -23 3 2 654.08 681.02 63.93 o -21 3 2 905.83 986.39 65.24 o -19 3 2 384.12 386.14 27.40 o -17 3 2 12.04 37.83 19.57 o -15 3 2 138.61 101.75 20.87 o -13 3 2 473.74 447.48 23.48 o -11 3 2 2931.71 2900.58 112.31 o -9 3 2 107.71 79.57 15.65 o -7 3 2 658.59 707.18 43.06 o -5 3 2 2119.62 2364.56 154.07 o -3 3 2 21.44 31.31 24.78 o -1 3 2 237.29 234.81 18.26 o 1 3 2 868.89 833.83 33.93 o 3 3 2 595.28 613.22 40.45 o 5 3 2 2263.12 2228.80 168.43 o 7 3 2 1007.41 1028.28 45.67 o 9 3 2 8685.23 9109.15 344.26 o 11 3 2 1097.49 1026.97 39.15 o 13 3 2 399.35 386.15 26.09 o 15 3 2 1.11 7.83 19.57 o 17 3 2 774.44 739.76 39.14 o 19 3 2 108.78 71.74 27.39 o 21 3 2 893.79 904.17 61.32 o -20 4 2 58.27 37.83 54.78 o -18 4 2 607.78 641.87 65.23 o -16 4 2 651.86 643.19 65.23 o -14 4 2 0.18 -11.74 20.87 o -12 4 2 34.96 35.22 30.00 o -10 4 2 116.73 100.44 26.09 o -8 4 2 650.19 559.70 58.71 o -6 4 2 265.12 314.38 41.74 o -4 4 2 738.87 828.50 46.97 o -2 4 2 173.88 217.84 31.31 o 0 4 2 1242.65 1268.43 71.77 o 2 4 2 160.63 186.54 27.39 o 4 4 2 824.60 795.90 39.14 o 6 4 2 373.21 401.80 45.66 o 8 4 2 2714.52 2856.61 174.95 o 10 4 2 436.23 270.04 30.00 o 12 4 2 253.16 230.89 48.27 o 14 4 2 1923.89 2084.32 137.04 o 16 4 2 744.81 876.73 78.28 o -11 5 2 6.19 -30.00 60.00 o -9 5 2 134.97 153.92 45.65 o -7 5 2 422.56 421.36 43.05 o -5 5 2 42.50 49.57 33.91 o -3 5 2 106.90 121.31 43.05 o -1 5 2 3.69 26.09 41.74 o 1 5 2 67.64 67.83 40.44 o 3 5 2 589.27 681.00 48.27 o 5 5 2 8.76 -35.22 36.52 o 7 5 2 13.60 24.78 44.35 o -31 1 3 29.32 24.78 37.83 o -29 1 3 1895.12 2042.53 118.77 o -27 1 3 847.43 1032.04 46.97 o -25 1 3 1866.10 1910.84 57.43 o -23 1 3 379.39 360.06 20.87 o -21 1 3 548.48 540.13 14.35 o -19 1 3 631.12 638.02 23.49 o -17 1 3 489.70 519.26 15.66 o -15 1 3 330.00 311.80 11.74 o -13 1 3 4828.20 4721.77 121.67 o -11 1 3 96.05 168.27 9.13 o -9 1 3 2815.18 2784.82 74.52 o -7 1 3 581.32 678.65 20.88 o -5 1 3 14386.57 13704.46 545.69 o -3 1 3 2.08 0.00 9.13 o -1 1 3 3045.47 2787.69 136.11 o 1 1 3 0.31 6.52 6.52 o 3 1 3 10534.08 10382.47 347.53 o 5 1 3 107.26 147.41 7.83 o 7 1 3 1093.85 1110.82 27.41 o 9 1 3 669.01 850.78 23.49 o 11 1 3 3205.10 3272.85 73.17 o 13 1 3 2663.66 2742.56 60.08 o 15 1 3 363.14 328.75 11.74 o 17 1 3 1105.71 1089.61 28.71 o 19 1 3 1015.72 986.46 31.32 o 21 1 3 11.03 0.00 18.26 o 23 1 3 134.89 96.53 23.48 o 25 1 3 59.45 24.78 31.31 o -28 2 3 538.81 530.96 52.18 o -26 2 3 1203.42 1163.94 61.33 o -24 2 3 1565.76 1479.94 61.34 o -22 2 3 76.28 57.39 14.35 o -20 2 3 3458.33 3589.20 117.55 o -18 2 3 2516.01 2663.69 84.87 o -16 2 3 132.08 134.36 13.04 o -14 2 3 136.98 142.19 14.35 o -12 2 3 94.73 91.31 13.04 o -10 2 3 6736.15 6583.51 171.53 o -8 2 3 1174.15 1157.80 31.33 o -6 2 3 182.26 183.94 15.65 o -4 2 3 952.92 918.86 57.43 o -2 2 3 5860.64 5816.72 402.01 o 0 2 3 267.77 241.35 22.18 o 2 2 3 1311.34 1391.59 73.10 o 4 2 3 627.88 869.03 37.84 o 6 2 3 2664.63 2376.07 77.07 o 8 2 3 4328.08 4377.79 155.56 o 10 2 3 51.51 40.44 13.04 o 12 2 3 67.69 65.22 13.04 o 14 2 3 2070.21 2046.93 62.66 o 16 2 3 1020.27 1043.89 32.62 o 18 2 3 34.37 49.57 16.96 o 20 2 3 158.71 140.88 19.57 o 22 2 3 1584.65 1911.83 153.99 o 24 2 3 226.64 262.19 53.48 o -25 3 3 41.28 39.13 50.87 o -23 3 3 1065.23 991.65 90.03 o -21 3 3 102.71 99.14 22.17 o -19 3 3 205.51 186.54 26.09 o -17 3 3 263.06 229.59 23.48 o -15 3 3 1710.45 1712.46 65.26 o -13 3 3 17.85 9.13 16.96 o -11 3 3 16.58 14.35 16.96 o -9 3 3 47.67 70.44 27.39 o -7 3 3 1866.87 2214.09 127.94 o -5 3 3 318.96 296.13 32.61 o -3 3 3 177.73 242.63 20.87 o -1 3 3 9.05 22.17 18.26 o 1 3 3 644.38 563.65 39.14 o 3 3 3 46.27 43.04 26.09 o 5 3 3 22.78 18.26 26.09 o 7 3 3 77.66 80.87 18.26 o 9 3 3 310.06 242.64 16.96 o 11 3 3 395.91 363.97 23.48 o 13 3 3 293.71 277.86 22.18 o 15 3 3 81.64 63.92 19.57 o 17 3 3 46.98 49.57 20.87 o 19 3 3 60.06 63.92 31.31 o 21 3 3 390.57 388.75 41.74 o -20 4 3 55.44 60.00 53.48 o -18 4 3 29.93 57.39 48.26 o -16 4 3 11.50 -14.35 44.35 o -14 4 3 5.12 16.96 32.61 o -12 4 3 871.41 741.10 41.75 o -10 4 3 282.05 293.51 32.61 o -8 4 3 1085.29 1285.30 74.38 o -6 4 3 0.04 0.00 19.57 o -4 4 3 1.22 1.30 24.78 o -2 4 3 398.06 417.46 31.31 o 0 4 3 1.58 -2.61 19.57 o 2 4 3 5.73 16.96 24.78 o 4 4 3 212.04 237.41 40.44 o 6 4 3 239.12 245.24 43.05 o 8 4 3 124.70 58.70 31.31 o 10 4 3 7.89 -22.17 26.09 o 12 4 3 156.20 142.18 46.96 o 14 4 3 296.15 189.15 52.18 o 16 4 3 45.39 9.13 53.48 o -11 5 3 158.99 139.57 46.96 o -9 5 3 19.77 27.39 44.35 o -7 5 3 59.68 61.31 35.22 o -5 5 3 627.71 707.10 50.88 o -3 5 3 705.70 795.84 61.32 o -1 5 3 152.30 144.79 44.35 o 1 5 3 149.08 150.01 43.05 o 3 5 3 149.15 160.44 44.35 o 5 5 3 217.36 258.28 40.44 o 7 5 3 6.49 48.26 46.96 o -32 0 4 262.18 412.21 62.61 o -30 0 4 395.41 421.36 56.09 o -28 0 4 2311.95 2396.65 105.73 o -26 0 4 1678.73 1888.54 84.83 o -24 0 4 2605.72 2632.22 113.59 o -22 0 4 28.90 6.52 18.26 o -20 0 4 6266.78 6539.25 248.54 o -18 0 4 3571.50 3530.82 124.14 o -16 0 4 13970.12 13625.77 381.31 o -14 0 4 1527.48 1583.80 37.86 o -12 0 4 22776.06 23131.96 595.92 o -10 0 4 2705.10 2436.10 69.30 o -8 0 4 1838.37 1735.74 44.44 o -6 0 4 13969.75 12399.02 382.53 o -4 0 4 10256.40 9228.72 266.06 o -2 0 4 10493.97 10521.36 535.99 o 0 0 4 2.33 10.43 2.61 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