#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016785.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_2016785_Fobs loop_ _publ_author_name 'Pett, Virginia B.' 'Haynes, LeRoy W.' _publ_section_title ; Conformation and hydrogen bonding for the bicyclic compound 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide ; _journal_coeditor_code SQ3155 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o485 _journal_page_last o488 _journal_volume 64 _journal_year 2008 _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 112.051 _cell_angle_gamma 90.000 _cell_length_a 18.4970 _cell_length_b 6.1203 _cell_length_c 17.1876 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7448 _[local]_cod_data_source_file sq3155IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' tricyclic compound in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 263.05 _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 0.26 -1.28 2.86 o 2 0 0 63.45 80.99 8.22 o 3 0 0 3.68 33.81 11.99 o 4 0 0 12560.83 11915.67 640.50 o 5 0 0 369.97 374.07 20.59 o 6 0 0 36160.48 32097.21 139.67 o 7 0 0 1699.32 1609.65 78.81 o 8 0 0 5728.33 5284.52 184.37 o 9 0 0 709.51 713.07 55.29 o 10 0 0 2242.59 2151.77 63.24 o 11 0 0 1493.35 1514.77 50.43 o 12 0 0 1088.75 1067.24 41.11 o 13 0 0 211.51 202.88 32.11 o 14 0 0 154.53 204.31 52.54 o 15 0 0 138.36 332.41 49.29 o 16 0 0 141.18 187.77 64.21 o 17 0 0 226.10 339.22 78.48 o 18 0 0 813.29 675.20 68.75 o 19 0 0 162.26 255.55 81.72 o 20 0 0 303.39 355.11 88.54 o 21 0 0 188.04 313.28 89.83 o 22 0 0 141.61 357.06 97.62 o 1 1 0 69.78 87.31 6.76 o 2 1 0 13275.30 13481.90 311.03 o 3 1 0 3.77 7.05 9.45 o 4 1 0 586.78 499.93 16.13 o 5 1 0 0.64 -9.45 9.62 o 6 1 0 3371.10 3333.95 84.23 o 7 1 0 196.72 194.71 12.56 o 8 1 0 189.27 154.06 15.82 o 9 1 0 10.93 11.88 13.94 o 10 1 0 356.44 358.55 18.29 o 11 1 0 175.14 196.62 22.62 o 12 1 0 955.13 917.44 32.90 o 13 1 0 1380.68 1398.34 42.49 o 14 1 0 76.80 82.19 27.70 o 15 1 0 34.65 -8.78 28.04 o 16 1 0 47.44 51.05 41.86 o 17 1 0 231.59 198.88 40.09 o 18 1 0 993.74 971.23 55.94 o 19 1 0 0.02 -23.70 44.80 o 20 1 0 2.02 -12.12 47.60 o 21 1 0 14.88 -5.54 47.36 o 22 1 0 94.54 140.78 62.42 o 0 2 0 25832.89 23151.93 1338.08 o 1 2 0 5102.86 5903.00 281.79 o 2 2 0 3217.48 3609.14 89.24 o 3 2 0 2074.60 2339.41 110.52 o 4 2 0 580.99 556.85 14.73 o 5 2 0 4118.76 3960.00 130.93 o 6 2 0 648.47 576.46 22.88 o 7 2 0 2.58 8.73 11.82 o 8 2 0 700.57 611.15 20.92 o 9 2 0 514.35 478.56 20.26 o 10 2 0 86.76 130.19 20.96 o 11 2 0 4.91 -17.42 17.42 o 12 2 0 34.95 34.92 23.50 o 13 2 0 1215.15 1266.32 39.92 o 14 2 0 19.01 26.20 38.70 o 15 2 0 5.85 -4.37 26.04 o 16 2 0 332.79 333.99 41.19 o 17 2 0 152.84 237.90 34.38 o 18 2 0 37.51 31.41 39.35 o 19 2 0 4.14 -25.49 63.56 o 20 2 0 27.34 52.90 54.98 o 21 2 0 20.34 39.23 70.86 o 22 2 0 42.19 46.70 106.05 o 1 3 0 19.10 23.58 9.81 o 2 3 0 2895.98 3170.09 122.47 o 3 3 0 72.09 91.41 8.91 o 4 3 0 3507.41 3941.48 92.25 o 5 3 0 136.84 161.97 9.83 o 6 3 0 114.92 117.83 11.61 o 7 3 0 455.51 461.77 22.35 o 8 3 0 1154.13 1096.51 23.08 o 9 3 0 641.85 673.93 27.01 o 10 3 0 800.96 804.02 25.58 o 11 3 0 424.23 372.49 24.21 o 12 3 0 770.56 682.84 27.94 o 13 3 0 961.72 863.11 31.64 o 14 3 0 3204.04 3000.47 109.00 o 15 3 0 1111.87 1034.81 42.62 o 16 3 0 1.88 -20.51 31.22 o 17 3 0 363.18 347.61 36.16 o 18 3 0 631.03 620.82 41.40 o 19 3 0 260.82 248.07 49.04 o 20 3 0 301.03 353.49 66.81 o 21 3 0 944.83 1053.34 92.75 o 0 4 0 1115.21 908.02 85.14 o 1 4 0 2597.11 2283.80 100.53 o 2 4 0 5356.73 5081.39 152.77 o 3 4 0 1719.35 1626.14 31.51 o 4 4 0 588.27 562.59 18.08 o 5 4 0 1829.84 1836.70 48.96 o 6 4 0 439.03 416.99 18.65 o 7 4 0 0.35 -8.94 14.65 o 8 4 0 933.22 950.38 24.54 o 9 4 0 708.18 679.81 22.04 o 10 4 0 2371.71 2180.84 58.66 o 11 4 0 558.09 517.74 50.87 o 12 4 0 11.56 -17.56 24.26 o 13 4 0 369.28 362.75 29.04 o 14 4 0 9.79 32.05 30.03 o 15 4 0 0.24 -6.61 42.70 o 16 4 0 29.47 7.88 35.87 o 17 4 0 0.46 -7.22 71.51 o 18 4 0 240.24 292.20 95.83 o 19 4 0 101.23 118.02 69.08 o 20 4 0 0.42 24.97 76.21 o 1 5 0 316.25 325.92 17.62 o 2 5 0 10.56 11.37 11.82 o 3 5 0 256.61 245.78 15.27 o 4 5 0 2.39 -14.24 16.20 o 5 5 0 2.81 18.19 16.79 o 6 5 0 1553.40 1366.14 71.59 o 7 5 0 444.46 474.53 31.85 o 8 5 0 55.71 52.15 26.44 o 9 5 0 74.36 95.55 26.68 o 10 5 0 43.14 58.19 28.11 o 11 5 0 970.18 1037.67 39.41 o 12 5 0 1.87 -16.30 44.35 o 13 5 0 232.91 278.34 35.57 o 14 5 0 317.63 330.10 42.07 o 15 5 0 683.37 728.28 53.53 o 16 5 0 124.54 83.95 49.94 o 17 5 0 246.34 264.96 86.91 o 18 5 0 27.57 29.51 78.16 o 0 6 0 348.97 315.77 24.21 o 1 6 0 1638.86 1533.98 44.94 o 2 6 0 387.29 340.10 18.87 o 3 6 0 2993.70 2830.20 65.45 o 4 6 0 13.98 16.71 21.53 o 5 6 0 640.96 679.41 30.98 o 6 6 0 204.50 170.54 28.06 o 7 6 0 533.93 590.56 54.73 o 8 6 0 34.57 -1.09 27.46 o 9 6 0 1085.29 1191.03 55.47 o 10 6 0 16.05 12.38 38.38 o 11 6 0 3.58 19.85 27.38 o 12 6 0 250.39 300.05 44.78 o 13 6 0 476.24 641.81 82.37 o 14 6 0 131.76 225.89 57.40 o 15 6 0 79.08 152.75 73.94 o 1 7 0 1.51 7.73 19.13 o 2 7 0 0.05 7.20 25.41 o 3 7 0 372.52 377.12 26.85 o 4 7 0 322.47 325.96 27.48 o 5 7 0 105.86 107.26 27.35 o 6 7 0 383.04 338.13 30.63 o 7 7 0 5.67 -24.82 24.82 o 8 7 0 3.57 10.74 25.35 o 9 7 0 91.96 40.23 27.68 o 10 7 0 0.01 43.48 34.64 o 11 7 0 30.15 72.15 54.81 o 0 8 0 120.05 98.59 63.56 o 1 8 0 719.97 792.67 63.40 o 2 8 0 0.00 -26.74 49.64 o 3 8 0 1382.11 1147.60 76.49 o 4 8 0 4.38 23.91 59.42 o -23 1 1 669.43 716.71 84.64 o -22 1 1 2.46 -30.97 54.10 o -21 1 1 1518.45 1439.01 69.65 o -20 1 1 228.98 267.92 48.13 o -19 1 1 560.43 539.28 47.10 o -18 1 1 287.28 274.99 40.00 o -17 1 1 3813.83 3626.40 85.46 o -16 1 1 217.82 198.62 41.04 o -15 1 1 1925.76 1824.49 60.55 o -14 1 1 386.35 364.56 37.22 o -13 1 1 4447.26 4245.94 62.96 o -12 1 1 269.09 301.21 24.36 o -11 1 1 876.63 841.02 28.04 o -10 1 1 8441.98 8797.94 125.82 o -9 1 1 7820.18 7709.68 56.34 o -8 1 1 2910.89 3093.80 67.87 o -7 1 1 4323.89 4638.88 114.71 o -6 1 1 6179.08 6198.65 113.08 o -5 1 1 158.58 152.84 13.65 o -4 1 1 7622.18 6972.27 110.62 o -3 1 1 7972.94 8124.92 449.00 o -2 1 1 4639.56 5218.73 187.36 o -1 1 1 1809.59 2011.30 59.50 o 0 1 1 7356.55 7794.49 275.37 o 1 1 1 91.13 125.17 8.41 o 2 1 1 17053.67 15950.58 282.23 o 3 1 1 5108.70 4615.81 27.63 o 4 1 1 2793.14 2521.42 25.04 o 5 1 1 4473.54 4506.98 50.04 o 6 1 1 3050.03 3169.73 51.30 o 7 1 1 779.72 714.51 19.48 o 8 1 1 24.12 50.58 15.59 o 9 1 1 1048.48 916.86 25.65 o 10 1 1 3108.85 3126.63 89.55 o 11 1 1 2040.08 1880.61 89.29 o 12 1 1 157.82 163.24 30.30 o 13 1 1 4354.77 3809.27 162.74 o 14 1 1 166.10 206.85 30.19 o 15 1 1 4240.52 3984.65 85.57 o 16 1 1 16.45 13.42 38.84 o 17 1 1 459.25 609.04 47.99 o 18 1 1 0.02 -22.61 38.06 o 19 1 1 2214.25 1975.46 75.68 o 20 1 1 814.47 851.40 107.18 o 21 1 1 2014.59 2212.98 203.18 o 22 1 1 42.76 -12.97 99.24 o -22 2 1 159.22 322.81 59.27 o -21 2 1 6.41 -64.21 64.21 o -20 2 1 105.20 157.21 49.28 o -19 2 1 329.32 335.93 46.02 o -18 2 1 2071.62 1950.67 68.88 o -17 2 1 1.83 6.27 28.98 o -16 2 1 357.81 312.15 39.56 o -15 2 1 545.53 480.26 30.42 o -14 2 1 441.38 466.54 32.00 o -13 2 1 99.16 135.36 29.66 o -12 2 1 258.68 254.20 21.01 o -11 2 1 1306.85 1218.46 40.86 o -10 2 1 214.51 201.26 17.28 o -9 2 1 127.24 159.40 17.38 o -8 2 1 805.58 792.67 24.83 o -7 2 1 739.11 810.36 19.99 o -6 2 1 319.78 258.58 13.89 o -5 2 1 4726.88 4916.95 318.68 o -4 2 1 777.25 884.58 60.76 o -3 2 1 6428.66 7222.77 99.94 o -2 2 1 16184.08 18103.44 559.44 o -1 2 1 15.85 50.14 9.65 o 0 2 1 319.56 289.70 12.45 o 1 2 1 7829.33 8296.04 283.15 o 2 2 1 1726.76 1787.87 49.91 o 3 2 1 734.74 742.76 89.69 o 4 2 1 872.54 819.21 32.73 o 5 2 1 49.27 39.94 9.33 o 6 2 1 1690.10 1783.99 24.44 o 7 2 1 85.27 104.42 15.01 o 8 2 1 836.86 825.92 21.19 o 9 2 1 117.51 174.34 21.00 o 10 2 1 105.33 139.36 19.92 o 11 2 1 148.29 191.20 28.14 o 12 2 1 3388.35 3390.49 76.87 o 13 2 1 900.85 874.99 35.55 o 14 2 1 105.66 167.13 35.02 o 15 2 1 90.19 114.34 34.16 o 16 2 1 1120.49 1093.48 44.10 o 17 2 1 31.55 36.25 46.30 o 18 2 1 5.65 -4.47 50.09 o 19 2 1 0.23 -46.91 46.91 o 20 2 1 39.06 67.98 63.24 o 21 2 1 276.22 341.14 51.96 o -21 3 1 26.31 27.89 71.02 o -20 3 1 63.36 99.89 68.75 o -19 3 1 444.07 474.80 47.86 o -18 3 1 1346.04 1437.73 74.05 o -17 3 1 141.03 172.01 39.33 o -16 3 1 479.10 454.80 33.45 o -15 3 1 247.46 271.79 46.71 o -14 3 1 11.95 5.94 22.36 o -13 3 1 230.21 231.39 23.59 o -12 3 1 565.81 514.02 34.08 o -11 3 1 20.60 18.37 18.23 o -10 3 1 1847.60 1692.67 61.21 o -9 3 1 88.52 128.78 18.01 o -8 3 1 107.49 135.32 14.87 o -7 3 1 0.14 -7.13 11.81 o -6 3 1 1052.92 1196.18 72.46 o -5 3 1 1002.43 1147.19 43.89 o -4 3 1 2648.65 2721.88 71.15 o -3 3 1 149.42 150.82 8.29 o -2 3 1 4084.92 4472.88 107.23 o -1 3 1 1638.96 1518.52 60.51 o 0 3 1 119.64 162.61 10.26 o 1 3 1 33.48 39.61 8.06 o 2 3 1 747.25 689.17 22.47 o 3 3 1 276.31 298.88 17.60 o 4 3 1 665.49 669.83 34.50 o 5 3 1 51.49 56.61 19.02 o 6 3 1 65.26 96.46 11.87 o 7 3 1 171.01 173.56 14.70 o 8 3 1 1582.39 1426.21 28.21 o 9 3 1 13.75 -2.78 15.56 o 10 3 1 1315.74 1268.77 40.63 o 11 3 1 2317.87 2198.42 82.57 o 12 3 1 664.38 567.79 43.35 o 13 3 1 344.47 344.72 24.16 o 14 3 1 1183.02 1208.55 86.64 o 15 3 1 3.61 11.78 32.60 o 16 3 1 4.45 12.51 31.96 o 17 3 1 537.32 619.81 49.78 o 18 3 1 360.54 492.57 44.73 o 19 3 1 1053.09 1067.30 65.57 o 20 3 1 549.14 604.18 77.83 o -20 4 1 2.45 71.12 58.70 o -19 4 1 308.35 371.51 110.43 o -18 4 1 572.23 599.10 82.86 o -17 4 1 300.71 350.24 41.95 o -16 4 1 734.03 716.07 43.57 o -15 4 1 896.38 830.09 39.70 o -14 4 1 65.09 20.82 27.63 o -13 4 1 5.80 14.53 22.58 o -12 4 1 0.85 13.33 21.26 o -11 4 1 3005.56 3075.70 59.82 o -10 4 1 2650.58 2508.59 81.59 o -9 4 1 614.23 607.55 22.13 o -8 4 1 363.35 359.05 27.24 o -7 4 1 57.51 117.00 16.45 o -6 4 1 280.10 330.98 18.92 o -5 4 1 1366.69 1476.72 80.09 o -4 4 1 7.25 -0.43 12.64 o -3 4 1 155.98 180.20 17.04 o -2 4 1 10931.60 10783.52 179.46 o -1 4 1 289.22 313.00 13.71 o 0 4 1 201.56 158.86 13.20 o 1 4 1 1887.53 1800.46 70.51 o 2 4 1 286.77 257.85 12.78 o 3 4 1 25.19 50.85 17.83 o 4 4 1 1900.96 1784.11 65.61 o 5 4 1 3.90 -3.45 20.69 o 6 4 1 2231.76 2297.57 81.97 o 7 4 1 747.54 789.46 29.53 o 8 4 1 235.28 241.16 17.58 o 9 4 1 1168.53 1244.14 29.81 o 10 4 1 794.39 771.16 38.85 o 11 4 1 545.71 535.11 28.96 o 12 4 1 267.71 229.00 24.39 o 13 4 1 125.04 124.74 47.14 o 14 4 1 305.91 323.18 29.26 o 15 4 1 5.08 -9.71 38.44 o 16 4 1 137.86 174.67 63.73 o 17 4 1 851.12 950.29 52.44 o 18 4 1 108.81 220.03 50.11 o 19 4 1 224.76 320.41 79.78 o -18 5 1 74.36 211.12 80.10 o -17 5 1 1.50 -47.53 47.53 o -16 5 1 1331.76 1401.97 97.29 o -15 5 1 432.51 562.88 86.43 o -14 5 1 500.80 466.17 46.77 o -13 5 1 669.99 700.40 41.40 o -12 5 1 1753.97 1810.03 57.69 o -11 5 1 816.47 875.18 53.10 o -10 5 1 174.01 162.61 44.15 o -9 5 1 1405.13 1361.79 30.02 o -8 5 1 1492.45 1561.52 56.87 o -7 5 1 181.92 214.71 20.27 o -6 5 1 71.61 68.92 19.32 o -5 5 1 1054.34 1051.93 52.89 o -4 5 1 778.18 649.11 18.90 o -3 5 1 986.87 889.99 30.70 o -2 5 1 290.58 250.34 19.90 o -1 5 1 1039.02 921.45 37.57 o 0 5 1 3413.19 2987.95 89.13 o 1 5 1 336.42 278.32 13.93 o 2 5 1 16.72 41.89 12.55 o 3 5 1 308.32 265.30 15.28 o 4 5 1 1620.58 1464.30 52.43 o 5 5 1 343.15 307.40 26.47 o 6 5 1 308.26 251.01 28.76 o 7 5 1 154.74 189.17 27.16 o 8 5 1 48.40 69.74 25.45 o 9 5 1 2.23 -11.97 23.36 o 10 5 1 84.11 120.10 29.56 o 11 5 1 7.59 29.86 28.14 o 12 5 1 1525.49 1557.75 80.85 o 13 5 1 27.34 72.52 33.46 o 14 5 1 693.40 723.98 50.71 o 15 5 1 90.95 94.58 48.96 o 16 5 1 456.53 527.84 51.47 o 17 5 1 356.59 430.68 71.02 o -15 6 1 0.25 151.32 151.77 o -14 6 1 1.31 -42.58 46.12 o -13 6 1 913.35 894.65 59.98 o -12 6 1 19.80 103.81 40.90 o -11 6 1 296.41 358.22 38.50 o -10 6 1 1560.95 1668.70 58.89 o -9 6 1 74.32 80.25 30.52 o -8 6 1 581.29 637.18 41.11 o -7 6 1 74.49 41.75 28.99 o -6 6 1 0.17 -23.84 23.84 o -5 6 1 220.21 252.52 26.45 o -4 6 1 18.99 -17.21 17.41 o -3 6 1 548.14 448.41 18.07 o -2 6 1 1483.46 1361.90 47.28 o -1 6 1 16.83 11.64 14.71 o 0 6 1 53.44 45.91 15.05 o 1 6 1 23.97 21.96 13.85 o 2 6 1 58.73 38.03 18.46 o 3 6 1 3.76 -15.08 17.21 o 4 6 1 89.35 50.99 28.11 o 5 6 1 380.47 319.38 25.27 o 6 6 1 10.42 -19.87 21.85 o 7 6 1 1065.61 1015.18 35.40 o 8 6 1 0.26 6.65 25.27 o 9 6 1 18.84 -24.97 24.97 o 10 6 1 97.90 95.40 31.02 o 11 6 1 0.42 54.44 33.72 o 12 6 1 788.33 929.71 51.32 o 13 6 1 51.90 77.31 46.55 o 14 6 1 1163.48 1367.71 75.89 o -11 7 1 61.19 48.38 42.03 o -10 7 1 196.42 290.57 35.28 o -9 7 1 8.62 12.54 27.48 o -8 7 1 580.89 630.01 63.99 o -7 7 1 577.43 575.52 37.84 o -6 7 1 0.56 -11.53 34.36 o -5 7 1 198.98 205.78 28.37 o -4 7 1 0.71 34.28 35.19 o -3 7 1 80.54 94.55 27.77 o -2 7 1 233.43 264.84 29.56 o -1 7 1 705.55 650.02 24.47 o 0 7 1 2.00 -17.78 20.23 o 1 7 1 534.95 485.24 24.71 o 2 7 1 586.62 518.92 31.06 o 3 7 1 524.21 496.54 31.22 o 4 7 1 584.91 606.92 30.64 o 5 7 1 1900.46 1834.26 49.78 o 6 7 1 343.47 328.09 30.03 o 7 7 1 527.58 562.47 31.35 o 8 7 1 532.77 578.16 33.32 o 9 7 1 49.12 16.57 26.49 o 10 7 1 1844.53 1881.41 88.75 o 11 7 1 210.85 209.63 48.84 o -5 8 1 38.86 60.97 45.08 o -4 8 1 73.40 99.24 76.54 o -3 8 1 120.47 178.14 54.07 o -2 8 1 100.99 202.63 63.24 o -1 8 1 19.58 -47.34 49.68 o 0 8 1 291.08 304.42 63.73 o 1 8 1 135.48 132.38 48.27 o 2 8 1 50.65 25.49 25.71 o 3 8 1 7.20 -28.38 29.92 o 4 8 1 11.54 -19.86 43.62 o -23 0 2 3017.19 2842.21 133.61 o -22 0 2 51.47 86.59 83.67 o -21 0 2 3181.70 3024.79 127.78 o -20 0 2 45.97 108.64 61.29 o -19 0 2 3768.15 3743.46 129.40 o -18 0 2 116.67 106.05 62.92 o -17 0 2 2621.51 2407.32 98.91 o -16 0 2 249.62 241.61 60.32 o -15 0 2 11000.71 10487.71 177.72 o -14 0 2 165.24 212.41 35.19 o -13 0 2 15917.10 15753.76 359.33 o -12 0 2 675.83 656.35 33.84 o -11 0 2 7775.31 7248.41 85.66 o -10 0 2 665.02 754.91 31.98 o -9 0 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