#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011955.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_2011955_Fobs loop_ _publ_author_name 'Parvez, Masood' 'Senthil, Govindaraji' 'Yadav, Veejendra K.' _publ_section_title ; 7-Phenyl-1-oxa-4-thiaspiro[4.5]decan-7-ol stereoisomers ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 577 _journal_page_last 579 _journal_volume 57 _journal_year 2001 _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 114.170 _cell_angle_gamma 90.000 _cell_length_a 22.1360 _cell_length_b 10.1440 _cell_length_c 24.9230 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.8311 _[local]_cod_data_source_file da1168IIbsup3.hkl _[local]_cod_data_source_block IIb #BEGIN Tags that were not found in dictionaries: _shelx_title ' IIb ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 617.52 _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 4 0 0 381334.38 400474.81 4335.06 o 6 0 0 274.43 216.96 15.53 o 8 0 0 7918.12 8356.96 109.74 o 10 0 0 153.56 140.26 19.59 o 12 0 0 49.25 98.12 16.31 o 14 0 0 0.56 -7.38 18.58 o 16 0 0 288.23 271.14 28.82 o 18 0 0 16.55 27.78 20.74 o 20 0 0 1036.40 850.21 49.15 o 22 0 0 24.69 3.78 19.89 o 5 1 0 714.54 642.53 17.19 o 7 1 0 1508.03 1444.83 32.33 o 9 1 0 12484.23 13579.02 168.25 o 11 1 0 1742.12 1717.63 46.02 o 13 1 0 1204.61 1106.61 41.37 o 15 1 0 2997.36 2927.09 74.80 o 17 1 0 2371.82 2290.73 69.56 o 19 1 0 802.13 636.45 42.97 o 21 1 0 152.22 154.31 23.79 o 0 2 0 404.62 376.63 13.10 o 2 2 0 8365.63 8413.39 98.27 o 4 2 0 71.42 52.28 10.77 o 6 2 0 38.42 67.68 10.87 o 8 2 0 24.24 13.95 12.20 o 10 2 0 1571.36 1615.70 43.58 o 12 2 0 7.69 4.21 18.51 o 14 2 0 376.24 264.43 28.63 o 16 2 0 25.29 56.67 24.08 o 18 2 0 432.56 379.33 36.29 o 20 2 0 50.82 58.13 22.90 o 22 2 0 0.25 16.62 20.63 o 1 3 0 15735.27 13769.74 157.44 o 3 3 0 3087.84 2922.33 48.64 o 5 3 0 4368.69 4122.13 64.76 o 7 3 0 193.98 172.20 17.30 o 9 3 0 4480.38 4384.77 78.14 o 11 3 0 1010.16 1035.73 39.55 o 13 3 0 2631.31 2797.65 71.26 o 15 3 0 55.93 34.41 23.70 o 17 3 0 6345.64 6321.41 127.85 o 19 3 0 242.33 222.88 32.82 o 21 3 0 10.43 29.83 21.03 o 23 3 0 99.14 93.67 20.23 o 0 4 0 49076.75 47445.60 503.16 o 2 4 0 20.25 38.57 13.64 o 4 4 0 8623.14 9559.33 125.82 o 6 4 0 28.89 19.92 15.60 o 8 4 0 19282.01 20071.13 243.89 o 10 4 0 0.54 -18.04 18.04 o 12 4 0 411.12 499.81 34.03 o 14 4 0 18.21 -17.90 26.34 o 16 4 0 30.97 57.02 30.09 o 18 4 0 4.84 -22.41 24.69 o 20 4 0 110.70 101.70 28.69 o 22 4 0 0.06 25.65 18.54 o 1 5 0 9479.10 10155.22 136.45 o 3 5 0 1290.97 1300.58 39.00 o 5 5 0 1813.52 2057.62 52.47 o 7 5 0 8253.63 8420.39 128.20 o 9 5 0 2528.66 2509.18 64.95 o 11 5 0 34.20 36.12 24.42 o 13 5 0 710.23 750.48 45.02 o 15 5 0 695.40 790.65 47.61 o 17 5 0 737.11 798.06 46.40 o 19 5 0 0.07 6.85 24.41 o 21 5 0 40.21 33.61 21.62 o 0 6 0 367.43 400.39 27.46 o 2 6 0 1102.47 1102.94 40.98 o 4 6 0 9.10 -21.55 21.55 o 6 6 0 92.01 81.30 24.11 o 8 6 0 94.88 104.82 24.81 o 10 6 0 213.77 281.86 31.63 o 12 6 0 77.82 98.95 27.36 o 14 6 0 1000.27 940.74 51.96 o 16 6 0 0.09 -7.89 27.63 o 18 6 0 196.24 217.58 31.63 o 20 6 0 37.67 25.37 23.34 o 1 7 0 11.21 58.88 24.04 o 3 7 0 91.42 88.45 28.15 o 5 7 0 198.88 169.55 27.83 o 7 7 0 248.13 255.11 34.43 o 9 7 0 2.41 10.78 29.27 o 11 7 0 3361.46 3303.09 90.09 o 13 7 0 1.22 0.00 28.31 o 15 7 0 35.99 15.21 30.43 o 17 7 0 248.03 260.25 31.39 o 19 7 0 172.23 146.81 25.88 o 0 8 0 1670.53 1679.84 62.69 o 2 8 0 56.57 80.29 29.60 o 4 8 0 154.96 213.51 33.13 o 6 8 0 62.27 198.87 33.76 o 8 8 0 2786.78 2863.70 82.55 o 10 8 0 0.14 31.17 26.09 o 12 8 0 77.50 50.54 33.13 o 14 8 0 49.00 29.69 29.29 o 16 8 0 93.08 51.44 28.08 o 18 8 0 24.29 16.70 20.10 o 1 9 0 13.71 27.75 31.19 o 3 9 0 1847.68 1884.15 67.60 o 5 9 0 229.27 252.91 32.70 o 7 9 0 232.73 211.50 36.29 o 9 9 0 62.72 130.18 33.04 o 11 9 0 168.25 183.24 31.50 o 13 9 0 5.11 13.61 26.40 o 15 9 0 409.52 418.25 32.97 o 0 10 0 28.06 55.30 31.17 o 2 10 0 808.19 799.69 46.37 o 4 10 0 1.17 -27.72 30.17 o 6 10 0 166.74 177.19 35.67 o 8 10 0 47.97 -21.90 29.29 o 10 10 0 76.01 68.77 27.97 o 12 10 0 9.36 -8.89 24.13 o -23 1 1 139.07 87.01 21.12 o -21 1 1 95.91 88.91 20.23 o -19 1 1 766.77 679.28 40.96 o -17 1 1 1497.87 1524.32 57.39 o -15 1 1 4285.17 4288.17 92.08 o -13 1 1 1852.75 2252.90 57.28 o -11 1 1 234.47 242.07 19.80 o -9 1 1 26490.47 27938.03 311.77 o -7 1 1 12205.42 10828.69 131.48 o -5 1 1 5153.19 4814.29 64.02 o 1 1 1 25.16 42.08 5.85 o 3 1 1 3280.94 2464.12 36.20 o 5 1 1 6246.60 6057.54 78.78 o 7 1 1 9.96 23.39 11.14 o 9 1 1 231.79 217.30 17.11 o 11 1 1 76.67 52.33 16.76 o 13 1 1 4326.03 4579.93 89.70 o 15 1 1 1727.67 1691.01 58.84 o 17 1 1 401.19 364.20 36.07 o 19 1 1 451.99 361.35 35.38 o 21 1 1 124.18 100.91 22.01 o -22 2 1 187.74 192.70 25.04 o -20 2 1 2.87 -6.27 20.44 o -18 2 1 1105.56 1188.22 52.08 o -16 2 1 12.94 -20.96 24.52 o -14 2 1 59.23 76.84 20.98 o -12 2 1 66.38 83.90 18.02 o -10 2 1 23819.66 24664.05 286.37 o -8 2 1 94.83 113.53 14.63 o -6 2 1 45.78 62.70 10.54 o -4 2 1 10.36 13.21 9.36 o -2 2 1 159803.77 184030.58 2182.14 o 0 2 1 0.16 0.83 7.59 o 4 2 1 10.27 18.38 9.56 o 6 2 1 35324.68 35506.86 381.92 o 8 2 1 101.85 101.10 14.54 o 10 2 1 11727.72 13110.71 171.86 o 12 2 1 0.61 14.29 16.19 o 14 2 1 4674.87 4937.64 101.01 o 16 2 1 6.95 -26.62 26.62 o 18 2 1 33.77 36.08 25.30 o 20 2 1 0.33 -19.24 21.70 o 22 2 1 166.70 182.22 25.37 o -23 3 1 159.93 163.93 22.32 o -21 3 1 66.28 55.78 24.68 o -19 3 1 155.85 162.31 30.23 o -17 3 1 4289.72 4204.47 100.97 o -15 3 1 139.23 127.08 25.71 o -13 3 1 658.54 697.93 35.11 o -11 3 1 88.67 91.80 20.37 o -9 3 1 1219.01 1363.16 39.79 o -7 3 1 3833.21 3873.12 65.61 o -5 3 1 9471.06 9123.16 116.29 o -3 3 1 1272.75 1254.79 26.35 o -1 3 1 8562.56 7669.70 96.04 o 1 3 1 4844.81 4041.00 58.92 o 3 3 1 947.04 855.10 21.78 o 5 3 1 737.53 728.72 25.21 o 7 3 1 246.23 159.64 18.03 o 9 3 1 4500.77 4221.81 77.31 o 11 3 1 538.22 538.54 31.31 o 13 3 1 3622.42 3604.11 83.83 o 15 3 1 4031.55 4170.56 96.45 o 17 3 1 1977.00 2127.57 71.14 o 19 3 1 1574.26 1470.90 57.83 o 21 3 1 27.27 22.00 23.19 o 23 3 1 33.60 33.78 18.93 o -22 4 1 13.61 44.20 19.54 o -20 4 1 702.28 665.41 42.27 o -18 4 1 3.50 6.48 25.00 o -16 4 1 0.88 -14.53 27.26 o -14 4 1 30.63 27.71 25.80 o -12 4 1 972.98 1009.47 43.77 o -10 4 1 39.08 46.61 18.39 o -8 4 1 142.83 122.67 18.46 o -6 4 1 43.26 38.82 14.84 o -4 4 1 261.90 307.75 19.98 o -2 4 1 186.07 197.82 16.94 o 0 4 1 11316.49 12248.86 244.33 o 2 4 1 164.73 173.29 16.08 o 4 4 1 972.62 1043.44 31.95 o 6 4 1 90.60 101.74 18.88 o 8 4 1 756.15 966.11 36.12 o 10 4 1 61.70 77.64 19.92 o 12 4 1 600.74 663.53 38.62 o 14 4 1 2.15 6.11 25.82 o 16 4 1 245.05 268.83 37.40 o 18 4 1 37.42 39.25 24.98 o 20 4 1 3.34 -6.44 26.81 o 22 4 1 18.99 14.67 20.69 o -21 5 1 56.24 59.49 24.47 o -19 5 1 4.92 32.74 22.82 o -17 5 1 899.12 930.82 49.58 o -15 5 1 1091.45 1155.09 56.36 o -13 5 1 1076.76 1116.83 50.76 o -11 5 1 30.82 67.91 23.66 o -9 5 1 332.19 320.06 28.70 o -7 5 1 3699.42 3694.26 74.96 o -5 5 1 618.42 622.97 31.02 o -3 5 1 1066.23 1196.75 37.30 o -1 5 1 1.50 25.99 17.62 o 1 5 1 24626.66 25466.98 292.58 o 3 5 1 603.65 594.88 28.60 o 5 5 1 1316.81 1487.45 44.31 o 7 5 1 2990.69 2928.90 66.65 o 9 5 1 3459.77 3381.65 75.83 o 11 5 1 237.01 204.95 30.17 o 13 5 1 287.01 309.83 36.59 o 15 5 1 253.00 213.32 35.03 o 17 5 1 161.83 135.07 32.97 o 19 5 1 3.30 22.22 23.28 o 21 5 1 43.35 60.67 21.42 o -20 6 1 6.44 16.74 21.54 o -18 6 1 565.92 542.61 40.91 o -16 6 1 57.72 4.80 27.57 o -14 6 1 638.46 592.79 41.20 o -12 6 1 17.28 6.20 26.49 o -10 6 1 534.95 545.23 38.82 o -8 6 1 68.75 55.22 24.85 o -6 6 1 777.30 772.24 36.42 o -4 6 1 12.42 11.38 20.25 o -2 6 1 6724.84 6842.63 110.51 o 0 6 1 9.62 9.82 13.13 o 2 6 1 10827.00 11879.08 164.75 o 4 6 1 31.45 28.73 21.26 o 6 6 1 2536.30 2729.41 67.74 o 8 6 1 3.37 7.85 22.66 o 10 6 1 1232.97 1243.25 54.85 o 12 6 1 14.25 -3.18 29.62 o 14 6 1 594.11 613.99 43.99 o 16 6 1 8.89 -27.33 27.33 o 18 6 1 122.89 92.24 26.46 o 20 6 1 4.48 -17.04 20.47 o -19 7 1 129.25 146.88 24.97 o -17 7 1 191.52 200.93 31.51 o -15 7 1 97.50 124.07 31.88 o -13 7 1 8.95 13.12 27.93 o -11 7 1 76.50 124.25 30.85 o -9 7 1 21.69 -15.23 28.99 o -7 7 1 475.46 541.09 37.38 o -5 7 1 62.91 64.80 26.95 o -3 7 1 91.40 98.04 25.78 o -1 7 1 238.60 218.38 26.57 o 1 7 1 372.50 389.89 32.60 o 3 7 1 3.01 21.71 24.00 o 5 7 1 26.25 46.04 29.43 o 7 7 1 1773.75 1833.70 63.21 o 9 7 1 120.26 98.31 34.94 o 11 7 1 5598.97 5678.02 119.42 o 13 7 1 332.60 430.11 39.23 o 15 7 1 12.17 -29.78 29.78 o 17 7 1 311.61 351.37 33.06 o 19 7 1 114.88 106.98 24.10 o -18 8 1 8.60 -0.86 20.40 o -16 8 1 1086.60 1066.98 47.42 o -14 8 1 5.95 -10.15 29.04 o -12 8 1 2313.90 2311.48 72.55 o -10 8 1 88.97 88.68 29.30 o -8 8 1 2.95 22.69 30.32 o -6 8 1 72.82 56.51 31.24 o -4 8 1 1470.18 1737.22 62.52 o -2 8 1 21.06 19.30 29.13 o 0 8 1 5875.70 5984.93 83.35 o 2 8 1 66.45 26.90 30.41 o 4 8 1 663.97 695.86 46.38 o 6 8 1 35.18 23.85 33.38 o 8 8 1 399.20 397.03 39.92 o 10 8 1 85.21 65.41 30.95 o 12 8 1 152.76 197.57 34.18 o 14 8 1 2.69 15.06 27.00 o 16 8 1 273.43 305.96 30.71 o -15 9 1 494.87 442.95 33.98 o -13 9 1 14.47 25.56 26.44 o -11 9 1 136.55 92.57 32.10 o -9 9 1 206.79 273.70 37.24 o -7 9 1 114.99 124.00 31.66 o -5 9 1 207.78 221.73 35.03 o -3 9 1 279.56 262.00 37.00 o -1 9 1 43.47 -1.63 31.19 o 1 9 1 274.13 361.05 38.73 o 3 9 1 1003.58 838.03 50.89 o 5 9 1 14.96 90.27 28.77 o 7 9 1 120.52 114.97 31.46 o 9 9 1 221.63 252.53 35.32 o 11 9 1 276.70 339.49 33.83 o 13 9 1 223.29 187.76 30.63 o 15 9 1 64.51 86.27 24.53 o -14 10 1 1.95 -6.91 20.89 o -12 10 1 6.24 -24.62 24.62 o -10 10 1 195.85 129.94 30.11 o -8 10 1 22.57 31.97 28.04 o -6 10 1 1467.60 1317.75 56.10 o -4 10 1 36.92 77.29 27.92 o -2 10 1 13.54 -3.15 30.98 o 0 10 1 0.77 69.84 67.87 o 2 10 1 245.21 211.34 36.14 o 4 10 1 34.49 29.05 32.47 o 6 10 1 173.41 129.77 31.54 o 8 10 1 5.59 20.11 27.77 o 10 10 1 508.26 431.95 37.06 o 12 10 1 6.84 31.91 21.16 o -20 0 2 280.72 293.41 31.19 o -18 0 2 14.75 11.22 18.49 o -16 0 2 2456.05 2642.53 71.18 o -14 0 2 124.52 125.06 19.14 o -12 0 2 4650.68 5653.67 94.59 o -10 0 2 123.58 132.96 15.41 o -8 0 2 9728.41 10336.10 128.06 o -6 0 2 11.80 1.40 14.31 o 2 0 2 0.52 3.32 6.00 o 4 0 2 16603.92 15897.25 175.15 o 6 0 2 139.89 113.64 10.57 o 8 0 2 4698.77 5130.55 78.63 o 10 0 2 32.48 42.59 12.70 o 12 0 2 3491.32 4092.03 81.59 o 14 0 2 1.31 -10.70 19.57 o 16 0 2 1802.28 1808.50 64.40 o 18 0 2 0.09 -4.92 20.29 o 20 0 2 628.28 529.53 38.06 o 22 0 2 0.23 19.61 16.67 o -23 1 2 19.20 26.97 19.02 o -21 1 2 10.40 -19.81 22.03 o -19 1 2 78.49 91.96 25.56 o -17 1 2 1382.44 1327.07 54.47 o -15 1 2 1993.35 1935.20 59.23 o -13 1 2 4292.48 4941.92 90.49 o -11 1 2 856.24 936.50 32.37 o -9 1 2 15780.75 16188.56 192.37 o -7 1 2 16490.09 14522.42 168.10 o -5 1 2 21397.58 19414.27 210.44 o -3 1 2 289.25 242.78 9.23 o -1 1 2 1583.33 1367.01 21.36 o 1 1 2 15249.02 14297.45 152.71 o 3 1 2 1381.20 1326.60 25.56 o 5 1 2 18.98 29.91 8.86 o 7 1 2 15.12 14.03 11.43 o 9 1 2 1181.58 1505.08 40.18 o 11 1 2 255.95 239.97 22.85 o 13 1 2 6654.67 7043.33 121.98 o 15 1 2 1272.80 1314.70 52.18 o 17 1 2 965.24 952.53 50.22 o 19 1 2 113.45 121.81 29.49 o 21 1 2 0.19 -2.57 18.00 o -24 2 2 2.52 41.46 16.86 o -22 2 2 17.24 -21.39 21.39 o -20 2 2 1.72 0.00 21.75 o -18 2 2 780.18 678.21 44.43 o -16 2 2 6.22 24.91 21.19 o -14 2 2 191.54 117.39 23.99 o -12 2 2 26.57 39.13 14.71 o -10 2 2 6037.89 6811.66 102.30 o -8 2 2 7.67 24.71 12.81 o -6 2 2 2435.83 2511.01 44.36 o -4 2 2 85.63 77.42 10.91 o -2 2 2 6036.58 5816.37 72.15 o 0 2 2 117.91 117.37 6.98 o 2 2 2 2215.10 2242.32 37.20 o 4 2 2 44.93 134.30 11.11 o 6 2 2 1371.85 1303.60 32.81 o 8 2 2 47.57 69.16 14.12 o 10 2 2 18.59 38.49 16.35 o 12 2 2 33.28 51.95 17.55 o 14 2 2 3296.11 3429.38 82.77 o 16 2 2 9.83 33.54 22.98 o 18 2 2 694.91 646.18 42.72 o 20 2 2 1.72 -17.01 23.80 o 22 2 2 6.03 45.51 18.13 o -23 3 2 15.33 26.42 19.65 o -21 3 2 153.56 120.16 28.19 o -19 3 2 62.74 71.47 25.90 o -17 3 2 572.65 688.87 43.55 o -15 3 2 10.45 11.43 23.04 o -13 3 2 4.88 14.34 18.04 o -11 3 2 127.65 190.87 20.75 o -9 3 2 145.13 49.67 17.50 o -7 3 2 2441.33 2358.19 47.46 o -5 3 2 3993.44 3521.38 57.63 o -3 3 2 1182.94 1170.31 25.39 o -1 3 2 1008.01 931.70 22.21 o 1 3 2 322.76 365.39 15.43 o 3 3 2 1750.26 1735.81 36.67 o 5 3 2 145.13 119.17 14.91 o 7 3 2 527.72 469.76 24.08 o 9 3 2 1443.26 1280.78 41.57 o 11 3 2 216.42 221.69 26.18 o 13 3 2 1689.78 1856.58 58.97 o 15 3 2 4330.85 4492.88 101.89 o 17 3 2 26.14 36.09 27.46 o 19 3 2 884.85 730.26 44.87 o 21 3 2 74.94 36.37 21.80 o -22 4 2 21.43 36.20 21.07 o -20 4 2 294.91 278.70 33.61 o -18 4 2 10.28 -16.33 26.63 o -16 4 2 1.90 1.60 27.17 o -14 4 2 3.36 -5.72 24.08 o -12 4 2 2347.59 2410.90 64.74 o -10 4 2 19.94 0.00 16.79 o -8 4 2 1926.86 1624.15 44.68 o -6 4 2 113.35 94.92 16.43 o -4 4 2 66555.04 65586.09 688.47 o -2 4 2 14.08 15.35 13.47 o 0 4 2 64673.84 63827.74 681.13 o 2 4 2 6.19 6.00 13.04 o 4 4 2 461.44 419.50 22.85 o 6 4 2 14.07 10.40 14.82 o 8 4 2 5706.91 6188.77 102.45 o 10 4 2 22.69 18.51 21.33 o 12 4 2 531.89 673.76 38.45 o 14 4 2 1.66 17.18 24.74 o 16 4 2 1252.23 1221.89 54.60 o 18 4 2 0.35 0.00 26.20 o 20 4 2 189.12 186.19 27.47 o 22 4 2 0.25 -0.77 18.95 o -21 5 2 3.13 -6.76 21.74 o -19 5 2 121.25 86.52 28.26 o -17 5 2 1111.39 1174.36 53.99 o -15 5 2 1088.39 1231.18 56.06 o -13 5 2 177.23 165.70 32.93 o -11 5 2 6.61 -7.68 22.62 o -9 5 2 422.19 531.23 31.97 o -7 5 2 49.70 60.14 20.32 o -5 5 2 7734.09 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