#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203328.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_2203328_Fobs loop_ _publ_author_name 'Pei, Wen' 'Shao, Yueshui' 'Sun, Li' _publ_section_title ; (5SR,6RS)-6-Phenyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o374 _journal_page_last o375 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.319 _cell_angle_beta 104.509 _cell_angle_gamma 104.854 _cell_length_a 8.6363 _cell_length_b 9.6144 _cell_length_c 12.0887 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file ob6341Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OB1162' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.29 _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' 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 2 0 0 4752.53 4043.59 15.09 o 3 0 0 8.07 7.96 0.50 o 4 0 0 121.88 143.03 2.32 o 5 0 0 18.23 23.03 0.47 o 6 0 0 51.83 50.33 0.50 o 7 0 0 32.43 34.29 0.59 o 8 0 0 120.21 118.95 0.69 o 9 0 0 4.41 3.86 0.70 o -9 1 0 19.39 18.14 1.35 o -8 1 0 1.54 1.66 0.59 o -7 1 0 366.13 359.10 1.14 o -6 1 0 170.72 175.89 3.08 o -5 1 0 31.00 26.30 0.42 o -4 1 0 27.77 30.84 0.52 o -3 1 0 225.74 197.04 0.71 o -2 1 0 3863.93 3406.85 17.38 o 1 1 0 6310.49 5025.55 45.22 o 2 1 0 204.66 217.88 0.47 o 3 1 0 1098.90 1157.73 14.12 o 4 1 0 660.75 719.32 4.83 o 5 1 0 190.27 192.80 0.65 o 6 1 0 4.92 6.55 0.43 o 7 1 0 97.73 93.20 0.71 o 8 1 0 90.09 87.96 0.89 o -9 2 0 22.31 18.45 0.96 o -8 2 0 15.96 16.33 0.67 o -7 2 0 9.02 10.02 0.83 o -6 2 0 1.35 0.35 0.47 o -5 2 0 59.08 64.15 1.48 o -4 2 0 332.35 378.77 1.64 o -3 2 0 2.36 6.06 0.46 o -2 2 0 368.22 347.81 2.52 o -1 2 0 301.01 311.41 4.67 o 0 2 0 5551.73 4646.07 14.46 o 1 2 0 3.98 6.73 2.16 o 2 2 0 29.29 38.84 0.26 o 3 2 0 571.07 646.78 2.08 o 4 2 0 46.82 47.38 1.53 o 5 2 0 0.04 1.66 0.78 o 6 2 0 0.97 0.60 0.43 o 7 2 0 3.95 3.73 0.51 o 8 2 0 2.71 2.35 1.12 o -9 3 0 6.41 7.75 0.99 o -8 3 0 38.34 37.12 1.86 o -7 3 0 41.99 45.36 1.57 o -6 3 0 159.24 162.58 0.80 o -5 3 0 5.77 9.55 0.46 o -4 3 0 34.42 33.26 0.63 o -3 3 0 690.13 679.92 4.28 o -2 3 0 1682.69 1696.49 20.39 o -1 3 0 1436.20 1505.03 9.18 o 0 3 0 649.53 657.15 7.22 o 1 3 0 228.17 267.67 2.08 o 2 3 0 7.61 12.54 2.57 o 3 3 0 32.78 27.21 0.47 o 4 3 0 62.52 77.15 0.42 o 5 3 0 165.10 160.76 0.61 o 6 3 0 114.43 106.79 0.95 o 7 3 0 10.49 10.67 0.40 o 8 3 0 9.78 8.85 0.44 o -10 4 0 2.41 0.02 1.15 o -9 4 0 2.14 2.96 1.02 o -8 4 0 23.27 21.78 1.09 o -7 4 0 4.52 4.74 0.68 o -6 4 0 175.86 176.53 2.13 o -5 4 0 1.58 2.89 0.49 o -4 4 0 361.61 371.63 0.92 o -3 4 0 172.07 166.46 0.99 o -2 4 0 1825.39 1869.26 4.63 o -1 4 0 2027.38 2158.52 17.72 o 0 4 0 296.59 296.69 3.14 o 1 4 0 716.35 816.59 11.90 o 2 4 0 0.24 0.51 0.26 o 3 4 0 75.63 73.98 0.92 o 4 4 0 7.75 7.15 0.57 o 5 4 0 0.01 0.29 0.28 o 6 4 0 37.55 39.29 0.48 o 7 4 0 16.11 13.41 0.61 o -9 5 0 0.09 -0.87 0.87 o -8 5 0 6.89 7.52 0.82 o -7 5 0 0.42 -0.64 0.89 o -6 5 0 0.32 1.09 1.03 o -5 5 0 70.32 72.25 0.68 o -4 5 0 223.67 210.32 2.23 o -3 5 0 541.91 542.25 9.12 o -2 5 0 430.19 425.27 0.87 o -1 5 0 301.18 313.40 4.86 o 0 5 0 96.63 92.73 0.96 o 1 5 0 409.75 406.34 2.29 o 2 5 0 6.54 8.17 0.36 o 3 5 0 64.57 57.72 0.67 o 4 5 0 5.92 5.57 0.61 o 5 5 0 10.23 11.13 0.32 o 6 5 0 1.06 0.23 0.41 o -9 6 0 9.82 10.01 0.91 o -8 6 0 12.74 11.94 0.84 o -7 6 0 38.37 37.52 1.51 o -6 6 0 194.43 186.10 2.10 o -5 6 0 56.63 47.19 0.85 o -4 6 0 107.95 100.47 2.71 o -3 6 0 2.86 2.14 0.67 o -2 6 0 146.65 144.12 3.17 o -1 6 0 176.39 197.81 1.44 o 0 6 0 236.16 238.75 2.81 o 1 6 0 33.01 37.88 0.37 o 2 6 0 35.06 37.37 0.72 o 3 6 0 48.98 47.98 1.07 o 4 6 0 2.19 2.31 0.41 o 5 6 0 4.96 4.63 0.37 o -9 7 0 4.55 5.40 1.24 o -8 7 0 15.27 15.37 1.26 o -7 7 0 27.10 27.11 1.11 o -6 7 0 225.45 223.02 1.48 o -5 7 0 2.49 4.06 0.99 o -4 7 0 434.97 429.91 4.30 o -3 7 0 63.16 59.87 1.36 o -2 7 0 2.73 3.05 0.44 o -1 7 0 122.26 107.68 1.99 o 0 7 0 31.73 30.72 0.56 o 1 7 0 284.00 276.38 2.28 o 2 7 0 53.90 52.47 1.11 o 3 7 0 31.25 30.76 1.83 o 4 7 0 2.38 1.98 0.57 o -9 8 0 2.60 1.70 1.02 o -8 8 0 76.44 72.82 1.16 o -7 8 0 107.07 110.81 1.71 o -6 8 0 95.80 91.72 1.59 o -5 8 0 314.91 298.05 1.79 o -4 8 0 10.89 12.59 0.73 o -3 8 0 17.76 22.33 0.67 o -2 8 0 73.31 70.52 0.61 o -1 8 0 0.22 -0.03 0.45 o 0 8 0 119.67 102.17 0.62 o 1 8 0 78.85 76.66 2.22 o 2 8 0 38.10 33.79 2.01 o 3 8 0 44.88 44.14 1.93 o -8 9 0 28.81 24.91 1.51 o -7 9 0 0.39 1.04 1.67 o -6 9 0 77.12 82.94 1.08 o -5 9 0 8.71 5.94 1.73 o -4 9 0 188.67 190.63 1.17 o -3 9 0 1.61 2.64 1.04 o -2 9 0 2.66 2.26 0.86 o -1 9 0 4.27 5.51 0.53 o 0 9 0 0.70 2.03 0.48 o 1 9 0 20.81 18.31 0.85 o 2 9 0 2.15 3.10 1.17 o -7 10 0 1.71 2.73 1.04 o -6 10 0 2.46 4.96 0.80 o -5 10 0 23.87 28.14 0.95 o -4 10 0 5.71 6.45 0.70 o -3 10 0 50.20 49.47 1.10 o -2 10 0 25.61 23.94 0.67 o -1 10 0 9.42 10.79 0.59 o 0 10 0 6.46 8.53 0.93 o 2 -11 1 10.79 11.20 0.72 o 3 -11 1 6.89 8.83 0.86 o 4 -11 1 12.39 13.05 1.55 o 5 -11 1 7.36 8.16 1.16 o -1 -10 1 2.67 3.68 0.53 o 0 -10 1 3.57 1.93 0.60 o 1 -10 1 22.75 25.65 0.64 o 2 -10 1 21.72 23.75 0.67 o 3 -10 1 41.22 43.25 1.64 o 4 -10 1 6.86 8.28 1.23 o 5 -10 1 10.14 11.49 0.75 o 6 -10 1 9.03 8.36 0.98 o 7 -10 1 4.23 6.32 1.49 o -2 -9 1 5.62 5.28 0.61 o -1 -9 1 0.24 0.20 0.47 o 0 -9 1 4.56 5.60 0.52 o 1 -9 1 65.28 59.40 0.89 o 2 -9 1 9.66 6.21 0.58 o 3 -9 1 0.01 -0.02 0.60 o 4 -9 1 0.08 -0.77 0.77 o 5 -9 1 4.81 6.44 0.88 o 6 -9 1 28.95 31.05 0.99 o 7 -9 1 2.76 1.98 1.39 o 8 -9 1 11.22 11.95 1.50 o -4 -8 1 26.90 28.88 1.04 o -3 -8 1 8.64 11.10 1.73 o -2 -8 1 3.14 3.74 1.00 o -1 -8 1 25.98 24.22 0.58 o 0 -8 1 3.84 4.44 0.45 o 1 -8 1 0.33 0.88 0.51 o 2 -8 1 366.53 356.49 2.35 o 3 -8 1 12.68 14.45 0.58 o 4 -8 1 24.97 24.91 1.42 o 5 -8 1 1.53 1.90 0.77 o 6 -8 1 42.69 45.43 1.35 o 7 -8 1 1.09 1.98 0.88 o 8 -8 1 8.98 7.62 1.21 o -5 -7 1 18.93 17.65 0.70 o -4 -7 1 20.37 23.68 0.81 o -3 -7 1 32.15 35.39 0.68 o -2 -7 1 0.87 0.35 0.50 o -1 -7 1 241.78 255.88 3.19 o 0 -7 1 1.70 1.81 0.50 o 1 -7 1 33.44 32.71 0.62 o 2 -7 1 45.43 43.97 0.69 o 3 -7 1 202.85 200.73 8.13 o 4 -7 1 43.70 43.81 1.31 o 5 -7 1 78.60 75.86 1.15 o 6 -7 1 25.12 24.58 1.15 o 7 -7 1 17.64 18.28 0.86 o 8 -7 1 12.01 9.70 1.54 o 9 -7 1 0.93 3.20 0.97 o -6 -6 1 9.64 11.27 0.43 o -5 -6 1 21.74 23.29 1.51 o -4 -6 1 96.28 102.59 1.05 o -3 -6 1 26.85 29.33 0.58 o -2 -6 1 176.51 177.30 0.94 o -1 -6 1 61.53 61.77 0.83 o 0 -6 1 28.63 23.65 0.57 o 1 -6 1 11.20 12.57 0.77 o 2 -6 1 701.58 682.02 4.35 o 3 -6 1 0.41 1.00 0.76 o 4 -6 1 446.59 440.65 3.41 o 5 -6 1 38.35 35.13 0.97 o 6 -6 1 96.90 94.35 0.88 o 7 -6 1 154.67 148.69 1.55 o 8 -6 1 0.07 1.29 1.11 o 9 -6 1 12.20 11.35 2.57 o -7 -5 1 11.36 12.32 0.45 o -6 -5 1 7.27 4.64 0.38 o -5 -5 1 19.80 21.89 0.98 o -4 -5 1 52.38 58.92 0.68 o -3 -5 1 79.88 80.55 1.31 o -2 -5 1 45.80 50.44 0.40 o -1 -5 1 988.01 1027.83 7.76 o 0 -5 1 3.09 6.48 0.92 o 1 -5 1 337.67 316.52 1.71 o 2 -5 1 200.75 211.73 1.71 o 3 -5 1 1019.52 1018.33 2.76 o 4 -5 1 78.21 70.90 0.71 o 5 -5 1 17.62 14.86 0.70 o 6 -5 1 110.17 105.04 0.82 o 7 -5 1 5.71 7.46 0.75 o 8 -5 1 18.62 19.95 0.78 o 9 -5 1 40.71 41.40 0.96 o -7 -4 1 4.19 2.69 0.57 o -6 -4 1 26.53 25.94 0.56 o -5 -4 1 59.26 52.04 0.68 o -4 -4 1 476.56 488.94 2.18 o -3 -4 1 20.27 24.32 0.61 o -2 -4 1 5.57 8.55 0.76 o -1 -4 1 402.78 445.07 2.01 o 0 -4 1 558.36 635.60 4.31 o 1 -4 1 279.14 309.58 1.89 o 2 -4 1 320.89 305.50 1.04 o 3 -4 1 0.25 1.31 0.41 o 4 -4 1 388.79 399.29 3.50 o 5 -4 1 51.86 52.56 1.73 o 6 -4 1 77.50 78.50 0.73 o 7 -4 1 437.60 427.83 1.43 o 8 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381.31 1.28 o -3 1 1 283.14 269.56 2.73 o -2 1 1 9051.24 7299.01 20.70 o 1 1 1 143.16 137.27 1.66 o 2 1 1 1.00 1.40 0.29 o 3 1 1 98.87 84.19 0.80 o 4 1 1 179.24 213.96 1.93 o 5 1 1 117.88 124.78 1.50 o 6 1 1 45.16 42.42 0.39 o 7 1 1 1.35 2.21 0.48 o 8 1 1 16.06 16.85 0.62 o -10 2 1 5.38 7.04 0.82 o -9 2 1 31.24 33.96 1.01 o -8 2 1 8.20 6.85 1.37 o -7 2 1 110.55 113.08 3.48 o -6 2 1 36.67 41.06 1.03 o -5 2 1 124.26 116.24 0.61 o -4 2 1 3.45 6.93 0.39 o -3 2 1 2396.18 2262.67 6.67 o -2 2 1 30.41 56.14 13.94 o -1 2 1 4306.70 3842.91 27.82 o 0 2 1 3559.24 3182.52 22.08 o 1 2 1 1128.99 1150.90 9.91 o 2 2 1 1067.91 1067.54 11.88 o 3 2 1 103.57 111.94 1.31 o 4 2 1 211.96 206.57 4.09 o 5 2 1 90.39 88.84 0.70 o 6 2 1 39.36 42.12 0.96 o 7 2 1 0.01 0.44 0.53 o 8 2 1 24.83 24.94 1.85 o -10 3 1 27.37 26.75 1.13 o -9 3 1 10.86 8.92 1.26 o -8 3 1 34.77 34.50 0.78 o -7 3 1 148.17 142.14 2.56 o -6 3 1 3.75 2.83 0.53 o -5 3 1 98.04 103.23 2.06 o -4 3 1 21.18 26.91 0.44 o -3 3 1 282.60 278.42 2.81 o -2 3 1 1352.19 1358.30 1.30 o -1 3 1 670.05 711.63 1.79 o 0 3 1 2584.78 2497.06 7.42 o 1 3 1 859.30 912.93 3.60 o 2 3 1 98.40 98.14 0.39 o 3 3 1 230.22 246.11 1.29 o 4 3 1 101.33 110.06 1.00 o 5 3 1 3.12 2.92 0.45 o 6 3 1 0.05 0.90 0.71 o 7 3 1 27.55 29.99 0.40 o -10 4 1 13.19 17.64 0.96 o -9 4 1 55.06 57.01 1.23 o -8 4 1 55.15 54.79 1.11 o -7 4 1 3.82 3.10 0.66 o -6 4 1 10.04 10.22 0.74 o -5 4 1 67.88 62.61 1.22 o -4 4 1 69.62 82.91 0.56 o -3 4 1 318.37 304.94 0.93 o -2 4 1 0.79 3.67 0.29 o -1 4 1 34.92 51.05 0.89 o 0 4 1 242.31 260.12 4.29 o 1 4 1 396.26 457.37 2.12 o 2 4 1 754.56 794.00 19.98 o 3 4 1 209.58 201.03 1.01 o 4 4 1 4.34 4.19 0.26 o 5 4 1 2.49 1.67 0.31 o 6 4 1 4.37 3.82 0.47 o 7 4 1 2.32 3.11 1.22 o -10 5 1 48.78 46.52 1.13 o -9 5 1 15.04 16.97 1.14 o -8 5 1 178.09 178.07 3.42 o -7 5 1 29.85 27.21 1.23 o -6 5 1 32.11 31.68 1.38 o -5 5 1 14.70 15.74 1.09 o -4 5 1 157.70 153.53 1.88 o -3 5 1 8.53 15.04 0.45 o -2 5 1 341.06 345.28 2.38 o -1 5 1 106.61 136.62 1.96 o 0 5 1 181.37 176.98 0.76 o 1 5 1 12.34 10.66 0.32 o 2 5 1 48.73 50.32 1.50 o 3 5 1 0.13 0.28 0.47 o 4 5 1 0.03 0.10 0.21 o 5 5 1 2.45 2.25 0.54 o 6 5 1 5.62 4.26 1.20 o -9 6 1 48.31 49.27 1.70 o -8 6 1 5.84 5.48 0.85 o -7 6 1 79.94 80.33 1.16 o -6 6 1 14.94 14.98 0.70 o -5 6 1 196.21 192.95 1.80 o -4 6 1 13.93 12.86 0.79 o -3 6 1 14.96 15.46 1.08 o -2 6 1 46.59 39.69 0.45 o -1 6 1 0.03 0.98 0.52 o 0 6 1 347.80 352.37 2.18 o 1 6 1 40.96 35.98 1.09 o 2 6 1 121.99 114.41 1.73 o 3 6 1 250.99 241.89 3.30 o 4 6 1 0.16 0.47 0.35 o 5 6 1 1.30 1.31 1.17 o -9 7 1 18.05 18.93 1.82 o -8 7 1 18.90 15.66 0.94 o -7 7 1 50.06 45.93 1.43 o -6 7 1 69.75 64.41 0.89 o -5 7 1 6.38 6.19 0.69 o -4 7 1 237.04 227.29 4.56 o -3 7 1 5.70 7.46 0.62 o -2 7 1 21.10 18.62 0.49 o -1 7 1 61.89 55.59 1.06 o 0 7 1 34.67 42.09 1.29 o 1 7 1 58.50 53.66 0.69 o 2 7 1 12.61 9.64 0.78 o 3 7 1 39.63 35.83 1.89 o 4 7 1 6.11 6.77 1.26 o -9 8 1 4.56 3.56 2.05 o -8 8 1 82.82 79.87 1.13 o -7 8 1 0.10 -0.88 0.88 o -6 8 1 10.41 10.92 0.84 o -5 8 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