#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181233 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231164.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_2231164_Fobs loop_ _publ_author_name 'Mehta, Goverdhan' 'Sen, Saikat' _publ_section_title ; (1S*,3S*,8S*,10S*)-10-Fluoro-15-oxatetracyclo[6.6.1.0^1,10^.0^3,8^]pentadeca-5,12-dien-3-ol ; _journal_coeditor_code IS2740 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1985 _journal_volume 67 _journal_year 2011 _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 96.285 _cell_angle_gamma 90.000 _cell_length_a 8.1603 _cell_length_b 10.9148 _cell_length_c 13.5558 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7987 _cod_data_source_file is2740Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' transdiflur in Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.86 _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 0 856.33 871.69 13.14 o 2 0 0 1396.97 1320.35 13.26 o 3 0 0 5492.89 5596.26 65.26 o 4 0 0 18.03 37.06 2.76 o 5 0 0 1142.14 1140.70 13.89 o 6 0 0 75.77 86.32 2.67 o 7 0 0 8.17 11.42 0.71 o 8 0 0 299.11 268.06 4.82 o 9 0 0 33.74 34.25 2.42 o 10 0 0 0.21 1.39 1.28 o 1 1 0 1374.98 1386.79 9.94 o 2 1 0 646.23 662.83 4.86 o 3 1 0 0.58 2.67 0.26 o 4 1 0 104.54 95.18 1.17 o 5 1 0 18.53 17.23 0.55 o 6 1 0 63.85 62.23 1.09 o 7 1 0 19.82 18.87 0.70 o 8 1 0 12.75 11.92 0.81 o 9 1 0 30.61 34.06 1.25 o 10 1 0 14.52 17.35 1.09 o 0 2 0 12309.84 10712.50 108.53 o 1 2 0 1485.30 1497.45 12.24 o 2 2 0 2823.82 2741.01 20.59 o 3 2 0 263.90 249.47 2.13 o 4 2 0 0.01 1.33 0.23 o 5 2 0 43.92 39.33 0.78 o 6 2 0 61.06 64.75 1.09 o 7 2 0 0.03 -0.42 0.42 o 8 2 0 57.95 60.65 1.49 o 9 2 0 0.48 0.15 0.58 o 10 2 0 0.35 0.76 0.74 o 1 3 0 1463.49 1414.06 11.60 o 2 3 0 124.55 121.76 1.24 o 3 3 0 91.50 112.59 1.30 o 4 3 0 130.05 148.69 1.51 o 5 3 0 14.53 13.52 0.59 o 6 3 0 58.30 56.61 1.21 o 7 3 0 222.81 204.35 2.70 o 8 3 0 1.33 1.62 0.58 o 9 3 0 8.32 10.46 0.86 o 0 4 0 320.96 348.43 4.45 o 1 4 0 4129.51 4067.06 30.70 o 2 4 0 3.47 1.39 0.25 o 3 4 0 32.59 32.79 0.96 o 4 4 0 432.63 414.40 3.91 o 5 4 0 2.66 1.49 0.34 o 6 4 0 43.15 47.83 1.40 o 7 4 0 82.20 83.43 1.59 o 8 4 0 0.51 0.31 0.54 o 9 4 0 2.82 3.08 0.86 o 1 5 0 251.92 293.51 2.60 o 2 5 0 189.97 196.13 2.05 o 3 5 0 0.04 -0.22 0.22 o 4 5 0 117.53 120.13 1.55 o 5 5 0 0.59 -0.17 0.31 o 6 5 0 8.90 7.17 0.57 o 7 5 0 200.24 200.49 3.52 o 8 5 0 17.30 18.14 1.10 o 9 5 0 14.29 14.93 1.39 o 0 6 0 41.67 52.44 1.19 o 1 6 0 100.47 110.04 1.28 o 2 6 0 121.48 137.24 1.51 o 3 6 0 5.83 12.69 0.50 o 4 6 0 24.68 29.36 1.06 o 5 6 0 62.15 67.98 1.21 o 6 6 0 2.97 3.67 0.52 o 7 6 0 87.60 91.76 2.17 o 8 6 0 6.58 5.40 1.38 o 9 6 0 9.01 13.62 1.44 o 1 7 0 53.98 54.52 0.94 o 2 7 0 125.80 130.73 1.80 o 3 7 0 1.27 2.65 0.50 o 4 7 0 82.65 67.36 1.18 o 5 7 0 172.32 178.56 2.85 o 6 7 0 73.74 68.58 2.11 o 7 7 0 7.65 5.31 0.96 o 8 7 0 1.28 1.13 0.87 o 0 8 0 785.03 821.14 12.21 o 1 8 0 133.35 138.36 2.10 o 2 8 0 40.21 42.29 1.08 o 3 8 0 64.11 54.15 1.26 o 4 8 0 23.07 18.51 0.86 o 5 8 0 2.44 4.44 0.71 o 6 8 0 0.00 -0.17 0.82 o 7 8 0 3.42 1.67 0.87 o 8 8 0 5.61 6.56 1.70 o 1 9 0 66.96 58.68 1.40 o 2 9 0 165.64 150.44 2.38 o 3 9 0 10.26 12.70 0.90 o 4 9 0 0.41 -0.43 0.53 o 5 9 0 123.90 107.08 3.27 o 6 9 0 71.44 67.68 2.73 o 7 9 0 15.09 13.01 1.55 o 0 10 0 608.59 600.25 13.78 o 1 10 0 66.83 61.07 2.19 o 2 10 0 8.16 7.03 0.91 o 3 10 0 36.76 26.33 1.66 o 4 10 0 56.64 59.03 2.41 o 5 10 0 68.25 71.56 2.73 o 6 10 0 0.22 0.06 0.91 o 1 11 0 11.52 9.21 1.07 o 2 11 0 50.23 46.38 1.96 o 3 11 0 47.00 50.83 2.25 o 4 11 0 76.49 71.17 2.73 o 5 11 0 11.16 11.86 1.59 o 6 11 0 0.28 1.63 1.01 o 0 12 0 124.44 117.23 4.85 o 1 12 0 2.99 3.09 1.01 o 2 12 0 3.06 4.33 0.84 o 3 12 0 0.21 1.18 0.91 o 4 12 0 1.40 2.04 1.07 o 1 13 0 53.36 57.64 3.27 o 2 13 0 26.96 30.10 4.09 o 3 13 0 4.23 7.08 1.29 o -10 1 1 2.25 3.24 0.83 o -9 1 1 33.19 27.59 1.15 o -8 1 1 2.51 6.66 0.80 o -7 1 1 2.25 0.56 0.36 o -6 1 1 0.96 1.16 0.30 o -5 1 1 116.03 136.02 1.80 o -4 1 1 150.32 158.64 1.57 o -3 1 1 3219.31 3258.03 21.70 o -2 1 1 109.09 104.90 1.60 o -1 1 1 14769.29 12911.31 153.85 o 0 1 1 73.00 81.77 1.00 o 1 1 1 124.35 132.84 1.09 o 2 1 1 50.11 61.25 0.65 o 3 1 1 327.62 354.99 2.86 o 4 1 1 1585.27 1650.80 12.69 o 5 1 1 1.34 3.87 0.35 o 6 1 1 7.92 10.37 0.53 o 7 1 1 1.36 1.37 0.41 o 8 1 1 113.80 99.75 1.90 o 9 1 1 3.80 6.05 0.77 o 10 1 1 0.49 -0.29 0.64 o -10 2 1 0.06 0.09 0.69 o -9 2 1 11.34 14.36 1.17 o -8 2 1 79.66 79.77 1.68 o -7 2 1 7.68 7.13 0.62 o -6 2 1 2.54 1.32 0.51 o -5 2 1 70.02 67.56 1.66 o -4 2 1 196.30 202.15 2.22 o -3 2 1 84.61 88.02 1.06 o -2 2 1 417.15 411.45 3.60 o -1 2 1 335.87 375.41 3.70 o 0 2 1 2397.88 2325.32 19.10 o 1 2 1 4251.92 4096.56 29.48 o 2 2 1 396.24 434.11 3.32 o 3 2 1 0.42 0.37 0.17 o 4 2 1 1.37 0.26 0.22 o 5 2 1 4.13 4.04 0.34 o 6 2 1 34.09 32.89 0.85 o 7 2 1 301.34 279.57 3.02 o 8 2 1 108.86 109.87 2.01 o 9 2 1 13.24 15.79 0.96 o -9 3 1 0.26 -0.05 0.62 o -8 3 1 16.82 14.79 0.84 o -7 3 1 52.25 49.47 1.25 o -6 3 1 28.69 28.25 0.88 o -5 3 1 0.75 0.38 0.30 o -4 3 1 3.16 0.79 0.26 o -3 3 1 543.56 538.31 4.74 o -2 3 1 3876.86 3819.78 30.86 o -1 3 1 2659.05 2755.10 22.28 o 0 3 1 217.97 212.31 1.84 o 1 3 1 163.51 180.30 1.58 o 2 3 1 816.44 854.62 6.28 o 3 3 1 187.56 203.06 2.08 o 4 3 1 10.00 10.00 0.38 o 5 3 1 23.24 21.20 0.72 o 6 3 1 14.14 13.98 0.71 o 7 3 1 0.02 0.28 0.47 o 8 3 1 21.49 20.48 0.95 o 9 3 1 23.16 32.76 1.96 o -9 4 1 58.59 63.14 2.00 o -8 4 1 3.77 1.82 0.61 o -7 4 1 0.02 0.29 0.45 o -6 4 1 160.32 150.03 2.08 o -5 4 1 340.55 323.38 3.36 o -4 4 1 387.02 389.95 3.82 o -3 4 1 86.78 77.92 1.76 o -2 4 1 2299.49 2414.28 19.69 o -1 4 1 351.38 344.22 3.13 o 0 4 1 60.09 51.95 0.67 o 1 4 1 391.16 377.02 3.15 o 2 4 1 1990.38 2184.40 16.67 o 3 4 1 3322.18 3440.56 27.83 o 4 4 1 138.40 154.50 1.93 o 5 4 1 81.55 85.75 1.21 o 6 4 1 536.45 509.52 5.23 o 7 4 1 32.53 28.04 0.92 o 8 4 1 3.47 3.23 0.62 o 9 4 1 22.98 27.81 1.67 o -9 5 1 3.66 5.75 0.94 o -8 5 1 7.54 9.34 0.97 o -7 5 1 9.94 13.93 0.75 o -6 5 1 89.03 87.94 2.36 o -5 5 1 1.20 0.85 0.29 o -4 5 1 18.04 15.12 0.58 o -3 5 1 25.14 20.79 0.60 o -2 5 1 1824.08 1870.30 15.62 o -1 5 1 61.91 57.35 0.81 o 0 5 1 226.26 239.05 2.18 o 1 5 1 1068.66 1096.66 9.22 o 2 5 1 276.13 302.32 2.71 o 3 5 1 113.92 116.03 1.45 o 4 5 1 2.22 2.32 0.30 o 5 5 1 0.95 0.53 0.30 o 6 5 1 29.29 31.03 0.99 o 7 5 1 14.87 17.49 0.95 o 8 5 1 0.51 2.38 0.73 o 9 5 1 27.63 30.67 1.82 o -9 6 1 11.39 17.80 1.50 o -8 6 1 25.73 24.91 1.86 o -7 6 1 12.91 13.61 0.86 o -6 6 1 2.88 4.55 0.62 o -5 6 1 280.36 282.15 2.84 o -4 6 1 2.74 2.02 0.37 o -3 6 1 290.34 260.19 2.72 o -2 6 1 1095.86 1227.59 9.57 o -1 6 1 473.50 505.70 4.29 o 0 6 1 134.23 128.75 1.44 o 1 6 1 230.12 258.23 2.61 o 2 6 1 138.62 147.11 1.69 o 3 6 1 228.55 233.93 2.46 o 4 6 1 30.52 33.73 0.79 o 5 6 1 6.20 5.20 0.44 o 6 6 1 422.27 414.73 4.36 o 7 6 1 10.53 10.46 0.94 o 8 6 1 14.28 15.59 1.34 o 9 6 1 7.87 9.09 1.39 o -8 7 1 0.27 -0.05 0.87 o -7 7 1 16.64 12.42 0.97 o -6 7 1 106.48 113.37 2.04 o -5 7 1 11.29 9.28 0.70 o -4 7 1 161.10 151.52 2.14 o -3 7 1 11.44 9.19 0.47 o -2 7 1 255.23 249.69 2.44 o -1 7 1 253.88 270.06 2.77 o 0 7 1 273.14 285.73 3.92 o 1 7 1 18.99 22.82 0.66 o 2 7 1 40.76 42.14 0.91 o 3 7 1 22.61 21.82 0.65 o 4 7 1 1.74 1.32 0.34 o 5 7 1 43.92 40.94 1.24 o 6 7 1 3.94 3.26 0.94 o 7 7 1 24.79 22.82 1.42 o 8 7 1 2.13 0.48 1.03 o -8 8 1 17.80 18.83 2.20 o -7 8 1 14.32 14.92 1.28 o -6 8 1 23.31 21.50 1.27 o -5 8 1 99.08 104.16 2.06 o -4 8 1 7.31 6.69 0.75 o -3 8 1 139.40 149.67 2.40 o -2 8 1 174.02 182.86 2.14 o -1 8 1 4.14 7.90 0.51 o 0 8 1 100.77 114.75 1.83 o 1 8 1 0.09 -0.16 0.35 o 2 8 1 533.48 522.23 4.87 o 3 8 1 0.77 2.65 0.38 o 4 8 1 28.01 27.26 0.94 o 5 8 1 8.76 11.58 1.16 o 6 8 1 10.69 9.40 1.08 o 7 8 1 12.39 14.27 1.76 o 8 8 1 0.74 -0.87 0.87 o -7 9 1 0.31 1.08 2.04 o -6 9 1 0.14 -0.36 0.67 o -5 9 1 6.88 6.55 1.19 o -4 9 1 0.69 0.30 0.53 o -3 9 1 75.81 63.99 1.53 o -2 9 1 11.05 9.06 0.62 o -1 9 1 316.10 303.91 4.49 o 0 9 1 7.65 6.22 0.89 o 1 9 1 292.34 294.42 4.43 o 2 9 1 27.25 27.63 1.25 o 3 9 1 63.24 59.64 1.72 o 4 9 1 11.76 16.09 1.04 o 5 9 1 110.58 105.17 3.27 o 6 9 1 8.11 9.83 1.51 o 7 9 1 2.36 3.09 0.97 o -6 10 1 16.85 17.29 3.18 o -5 10 1 17.43 17.81 1.50 o -4 10 1 43.41 50.38 3.20 o -3 10 1 6.67 9.56 0.90 o -2 10 1 0.01 -0.43 0.58 o -1 10 1 209.57 199.22 4.23 o 0 10 1 25.77 26.84 1.61 o 1 10 1 258.60 237.47 4.87 o 2 10 1 30.37 31.36 1.43 o 3 10 1 61.64 49.00 2.03 o 4 10 1 7.04 9.92 1.36 o 5 10 1 4.56 6.23 1.21 o 6 10 1 0.69 -0.80 0.80 o -6 11 1 2.84 0.53 1.07 o -5 11 1 0.04 0.00 1.29 o -4 11 1 2.76 2.73 1.07 o -3 11 1 74.81 69.67 2.57 o -2 11 1 12.38 8.41 0.93 o -1 11 1 140.26 135.81 3.48 o 0 11 1 0.55 1.29 0.86 o 1 11 1 98.82 97.64 4.17 o 2 11 1 16.15 15.38 1.30 o 3 11 1 4.15 2.80 0.96 o 4 11 1 15.66 14.70 1.49 o 5 11 1 1.74 2.02 2.04 o -4 12 1 2.91 2.51 1.01 o -3 12 1 18.58 18.54 1.59 o -2 12 1 15.34 17.98 1.22 o -1 12 1 39.33 42.13 2.03 o 0 12 1 0.04 0.45 0.75 o 1 12 1 10.75 10.75 0.99 o 2 12 1 22.94 22.49 1.61 o 3 12 1 15.10 10.90 1.34 o 4 12 1 54.30 56.48 3.03 o -3 13 1 6.04 6.57 1.29 o -2 13 1 46.01 55.49 2.01 o -1 13 1 1.38 -0.29 0.98 o 0 13 1 2.14 -0.10 0.91 o 1 13 1 9.57 12.13 1.13 o 2 13 1 33.76 41.26 2.24 o -10 0 2 1.34 1.78 1.23 o -9 0 2 29.02 28.11 2.05 o -8 0 2 101.91 107.97 4.31 o -7 0 2 137.07 124.65 2.79 o -6 0 2 45.95 45.48 1.51 o -5 0 2 1225.16 1140.04 13.83 o -4 0 2 5839.89 6220.57 61.07 o -3 0 2 6824.08 6508.29 63.70 o -2 0 2 1553.31 1522.88 15.23 o -1 0 2 9466.69 8886.19 73.72 o 0 0 2 18187.74 15135.63 221.06 o 1 0 2 260.83 259.32 2.54 o 2 0 2 309.91 331.90 3.29 o 3 0 2 1.34 2.16 0.25 o 4 0 2 624.65 639.83 7.04 o 5 0 2 276.97 258.81 3.43 o 6 0 2 92.38 86.14 1.75 o 7 0 2 25.12 23.92 1.62 o 8 0 2 88.61 76.02 2.34 o 9 0 2 74.96 80.37 2.59 o -10 1 2 2.63 4.11 0.84 o -9 1 2 22.36 22.55 1.05 o -8 1 2 1.23 0.85 0.53 o -7 1 2 14.15 12.89 0.89 o -6 1 2 1.17 1.07 0.29 o -5 1 2 59.43 58.38 0.87 o -4 1 2 264.41 314.35 3.11 o -3 1 2 52.69 56.81 0.77 o -2 1 2 3.90 3.09 0.18 o -1 1 2 1296.00 1231.20 11.05 o 0 1 2 1073.14 1030.90 8.56 o 1 1 2 917.58 870.00 5.65 o 2 1 2 1134.48 1166.81 8.36 o 3 1 2 101.14 101.87 1.17 o 4 1 2 57.99 52.20 0.85 o 5 1 2 699.16 700.40 5.89 o 6 1 2 383.95 368.41 3.59 o 7 1 2 77.18 68.32 1.18 o 8 1 2 1.05 2.03 0.52 o 9 1 2 9.97 14.55 0.93 o -10 2 2 0.01 0.62 0.73 o -9 2 2 0.17 -0.62 0.62 o -8 2 2 5.21 4.99 0.73 o -7 2 2 33.39 33.43 1.07 o -6 2 2 204.44 203.51 2.52 o -5 2 2 12.16 5.15 0.42 o -4 2 2 579.78 611.42 5.46 o -3 2 2 345.30 338.58 2.95 o -2 2 2 812.19 828.26 6.43 o -1 2 2 479.31 482.42 5.69 o 0 2 2 7999.62 7607.67 125.31 o 1 2 2 2122.85 2140.53 14.61 o 2 2 2 77.14 83.81 0.78 o 3 2 2 23.64 12.68 0.52 o 4 2 2 47.69 41.62 0.78 o 5 2 2 128.63 123.03 1.56 o 6 2 2 32.77 26.63 0.79 o 7 2 2 23.66 19.49 0.75 o 8 2 2 40.77 40.45 1.24 o 9 2 2 10.72 12.26 0.92 o -9 3 2 0.00 0.36 0.60 o -8 3 2 3.58 2.56 0.58 o -7 3 2 50.18 48.61 1.22 o -6 3 2 120.88 124.39 1.73 o -5 3 2 1103.77 1097.45 9.52 o -4 3 2 119.63 127.14 1.59 o -3 3 2 183.76 200.02 2.07 o -2 3 2 1213.21 1161.05 9.67 o -1 3 2 520.20 531.98 5.05 o 0 3 2 3191.80 3138.11 31.65 o 1 3 2 592.99 597.59 5.09 o 2 3 2 564.02 595.99 4.51 o 3 3 2 1774.00 1799.69 16.35 o 4 3 2 142.16 134.77 1.50 o 5 3 2 137.70 146.69 1.77 o 6 3 2 902.49 857.24 7.24 o 7 3 2 173.64 160.40 2.40 o 8 3 2 0.25 1.03 0.53 o 9 3 2 9.39 10.59 0.98 o -9 4 2 4.34 3.74 0.88 o -8 4 2 17.41 15.38 0.93 o -7 4 2 0.41 0.01 0.53 o -6 4 2 294.79 292.29 3.27 o -5 4 2 244.93 237.31 2.68 o -4 4 2 455.27 428.97 3.73 o -3 4 2 156.60 154.57 1.88 o -2 4 2 64.67 62.41 0.89 o -1 4 2 235.72 223.23 2.15 o 0 4 2 97.94 105.88 1.35 o 1 4 2 9.30 6.82 0.25 o 2 4 2 139.24 142.38 1.34 o 3 4 2 13.28 11.62 0.39 o 4 4 2 74.47 80.57 1.16 o 5 4 2 130.50 140.30 1.60 o 6 4 2 149.55 144.82 1.91 o 7 4 2 1.59 1.19 0.52 o 8 4 2 11.24 11.19 0.92 o 9 4 2 0.29 -0.65 0.67 o -9 5 2 13.91 11.44 1.11 o -8 5 2 0.00 -0.42 0.54 o -7 5 2 59.41 59.98 2.24 o -6 5 2 62.77 63.06 1.30 o -5 5 2 696.46 672.52 6.21 o -4 5 2 53.97 45.53 1.01 o -3 5 2 397.78 441.94 4.13 o -2 5 2 5.00 6.72 0.34 o -1 5 2 535.22 588.70 5.16 o 0 5 2 1497.39 1553.02 11.99 o 1 5 2 69.25 71.86 0.91 o 2 5 2 496.06 574.18 4.74 o 3 5 2 828.78 860.83 7.43 o 4 5 2 123.94 136.40 3.01 o 5 5 2 250.08 247.19 3.55 o 6 5 2 127.67 120.65 1.83 o 7 5 2 59.65 56.56 1.73 o 8 5 2 0.73 0.71 0.69 o 9 5 2 0.59 1.01 0.97 o -9 6 2 2.03 2.78 0.99 o -8 6 2 0.57 0.87 0.68 o -7 6 2 3.18 3.16 0.62 o -6 6 2 27.05 29.87 1.09 o -5 6 2 78.79 82.13 1.23 o -4 6 2 44.69 42.04 1.00 o -3 6 2 269.81 295.44 3.02 o -2 6 2 112.45 116.71 1.35 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