#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/08/2220891.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_2220891_Fobs loop_ _publ_author_name 'Xia, Aibao' 'Tang, Jie' 'Wang, Yifeng' 'Jiang, Junrong' 'Luo, Shuping' _publ_section_title ; (1S,4S,5S,6R)-6-(4-Bromophenyl)-5-nitrobicyclo[2.2.2]octan-2-one ; _journal_coeditor_code PV2129 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o326 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.4675 _cell_length_b 10.0007 _cell_length_c 20.1084 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file pv2129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd28507 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 216.47 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0 145.73 157.14 8.10 o 4 0 0 7820.69 7891.70 172.33 o 6 0 0 8.51 27.94 14.35 o 1 1 0 3691.47 3653.44 220.53 o 2 1 0 8475.73 7667.69 292.17 o 3 1 0 3278.70 3258.13 27.99 o 4 1 0 10.13 11.19 5.57 o 5 1 0 63.66 69.59 8.86 o 6 1 0 52.36 50.86 9.29 o 7 1 0 47.93 50.78 14.25 o 8 1 0 9.01 -0.76 22.26 o 0 2 0 50.65 58.73 6.14 o 1 2 0 46859.07 40464.26 1134.81 o 2 2 0 37.84 42.51 4.23 o 3 2 0 7611.77 7628.51 415.63 o 4 2 0 3.19 7.06 6.28 o 5 2 0 764.98 800.67 18.79 o 6 2 0 2.10 11.81 8.68 o 7 2 0 1.96 -2.15 17.66 o 8 2 0 22.35 22.82 24.72 o 1 3 0 8456.53 9236.01 183.51 o 2 3 0 2651.48 2557.25 165.69 o 3 3 0 2181.42 2065.41 67.27 o 4 3 0 817.11 777.43 22.37 o 5 3 0 77.04 76.34 10.73 o 6 3 0 103.25 121.79 21.07 o 7 3 0 21.80 15.52 17.97 o 8 3 0 19.72 53.40 32.15 o 0 4 0 16290.62 18626.54 161.55 o 1 4 0 486.18 536.82 23.08 o 2 4 0 4.99 13.95 5.06 o 3 4 0 72.65 75.14 7.90 o 4 4 0 1973.75 2056.60 91.46 o 5 4 0 14.43 12.03 10.89 o 6 4 0 138.62 176.90 24.10 o 7 4 0 10.87 18.30 19.03 o 1 5 0 290.27 305.44 19.52 o 2 5 0 5177.90 5616.91 170.69 o 3 5 0 1136.38 1104.43 39.63 o 4 5 0 43.33 52.86 11.76 o 5 5 0 85.99 86.33 18.64 o 6 5 0 142.70 130.29 21.93 o 7 5 0 105.48 134.72 26.23 o 0 6 0 1.58 3.76 13.73 o 1 6 0 4467.45 4823.49 165.62 o 2 6 0 1.72 3.62 7.08 o 3 6 0 637.96 652.30 34.20 o 4 6 0 11.25 22.94 15.93 o 5 6 0 1119.89 1049.00 104.72 o 6 6 0 57.84 68.02 21.15 o 7 6 0 11.90 3.86 20.77 o 1 7 0 822.16 872.21 22.42 o 2 7 0 25.71 21.13 9.87 o 3 7 0 401.22 414.71 30.98 o 4 7 0 400.88 426.63 29.44 o 5 7 0 45.33 38.45 19.70 o 6 7 0 22.67 32.36 22.02 o 0 8 0 3057.02 3412.61 56.52 o 1 8 0 342.51 336.60 29.48 o 2 8 0 818.87 808.64 34.14 o 3 8 0 10.86 9.84 15.86 o 4 8 0 674.69 632.94 33.82 o 5 8 0 38.04 30.03 18.40 o 6 8 0 52.78 68.63 26.06 o 1 9 0 18.24 9.05 9.67 o 2 9 0 130.85 139.04 20.53 o 3 9 0 123.55 155.23 23.75 o 4 9 0 2.70 -0.18 18.12 o 5 9 0 5.10 2.73 18.23 o 0 10 0 232.73 213.76 31.56 o 1 10 0 613.75 623.58 52.09 o 2 10 0 29.41 35.72 18.46 o 3 10 0 51.45 44.19 21.69 o 4 10 0 0.90 -7.69 17.72 o 5 10 0 112.05 100.05 26.84 o 1 11 0 15.33 3.47 16.83 o 2 11 0 85.99 139.61 36.22 o 3 11 0 17.78 19.07 20.79 o 4 11 0 42.68 63.29 26.73 o 0 12 0 79.19 72.86 31.02 o 1 12 0 13.87 34.98 28.39 o 2 12 0 47.75 37.52 29.92 o 1 0 1 7326.86 6256.33 124.47 o 2 0 1 14280.27 14121.48 250.30 o 3 0 1 132.58 138.29 6.73 o 4 0 1 1760.47 1962.35 80.11 o 5 0 1 152.05 152.62 9.58 o 6 0 1 566.46 606.82 26.06 o 7 0 1 0.03 -5.25 10.25 o 8 0 1 1.44 15.46 27.97 o -8 1 1 3.64 4.77 23.91 o -7 1 1 5.75 6.33 10.12 o -6 1 1 183.77 185.29 12.12 o -5 1 1 556.44 561.74 28.52 o -4 1 1 428.26 430.62 13.32 o -3 1 1 1564.80 1736.66 49.60 o -2 1 1 3448.50 3586.47 85.32 o -1 1 1 2738.00 2956.99 120.32 o 0 1 1 300.93 383.31 21.44 o 1 1 1 3479.41 3643.38 76.58 o 2 1 1 3142.95 3377.40 95.42 o 3 1 1 1271.28 1437.29 17.69 o 4 1 1 493.46 463.02 11.97 o 5 1 1 529.22 560.47 16.29 o 6 1 1 140.78 154.59 12.09 o 7 1 1 6.67 6.83 13.88 o 8 1 1 4.32 10.70 18.44 o -8 2 1 0.71 -1.35 21.63 o -7 2 1 102.30 139.54 30.82 o -6 2 1 62.55 56.18 11.36 o -5 2 1 108.79 113.23 10.25 o -4 2 1 18.43 35.74 7.32 o -3 2 1 4444.19 4425.00 123.14 o -2 2 1 921.75 816.23 41.39 o -1 2 1 2344.67 2264.34 39.76 o 0 2 1 9952.85 9884.58 89.44 o 1 2 1 2077.22 2240.09 71.56 o 2 2 1 880.72 886.13 31.62 o 3 2 1 4187.20 4175.72 164.56 o 4 2 1 13.20 23.10 6.17 o 5 2 1 137.97 144.84 10.59 o 6 2 1 60.59 60.56 12.15 o 7 2 1 76.76 117.99 26.23 o 8 2 1 0.91 -9.84 28.01 o -8 3 1 4.67 -1.01 24.21 o -7 3 1 0.26 4.14 22.01 o -6 3 1 98.44 122.09 15.59 o -5 3 1 261.09 265.55 14.78 o -4 3 1 696.80 660.90 29.98 o -3 3 1 130.58 138.97 12.13 o -2 3 1 794.26 780.42 49.93 o -1 3 1 2301.39 2389.50 46.09 o 0 3 1 12695.12 13627.72 123.23 o 1 3 1 2038.06 2252.26 83.28 o 2 3 1 817.03 802.02 38.49 o 3 3 1 60.37 69.78 6.77 o 4 3 1 554.52 570.58 15.97 o 5 3 1 225.72 248.81 15.61 o 6 3 1 76.17 97.26 15.77 o 7 3 1 0.16 -11.94 17.83 o 8 3 1 2.28 5.62 29.87 o -7 4 1 0.96 5.38 20.11 o -6 4 1 52.82 57.00 19.00 o -5 4 1 0.21 3.63 10.43 o -4 4 1 160.75 159.15 14.34 o -3 4 1 353.58 366.14 16.55 o -2 4 1 2443.90 2493.95 125.27 o -1 4 1 320.46 333.11 21.56 o 0 4 1 1780.54 1953.61 40.69 o 1 4 1 357.31 381.20 12.01 o 2 4 1 2562.02 2667.92 96.90 o 3 4 1 313.46 333.25 13.22 o 4 4 1 169.87 171.16 15.94 o 5 4 1 0.67 -0.32 13.53 o 6 4 1 45.17 61.83 18.61 o 7 4 1 1.56 4.16 18.29 o -7 5 1 8.38 14.71 20.36 o -6 5 1 22.31 26.49 18.25 o -5 5 1 130.27 117.83 17.63 o -4 5 1 248.39 246.80 17.03 o -3 5 1 74.98 80.00 9.34 o -2 5 1 282.12 285.78 20.68 o -1 5 1 3471.09 3912.59 200.82 o 0 5 1 2196.47 2596.20 54.01 o 1 5 1 3405.95 3937.50 97.00 o 2 5 1 265.27 288.92 10.74 o 3 5 1 54.50 43.81 9.92 o 4 5 1 200.69 187.90 19.45 o 5 5 1 107.41 141.99 21.88 o 6 5 1 20.58 45.37 19.91 o 7 5 1 9.80 14.22 21.98 o -7 6 1 24.87 30.66 23.09 o -6 6 1 1.75 1.39 18.19 o -5 6 1 107.74 82.79 19.08 o -4 6 1 132.26 135.41 25.27 o -3 6 1 1335.71 1323.84 65.67 o -2 6 1 62.05 67.08 9.77 o -1 6 1 3340.63 3811.87 189.76 o 0 6 1 427.80 473.72 16.38 o 1 6 1 3164.76 3591.21 95.12 o 2 6 1 85.67 93.44 9.70 o 3 6 1 1566.79 1600.80 163.64 o 4 6 1 127.84 131.98 19.09 o 5 6 1 102.01 90.45 20.16 o 6 6 1 2.17 23.77 18.89 o 7 6 1 16.35 16.00 23.92 o -6 7 1 19.99 43.60 22.59 o -5 7 1 64.16 69.94 19.45 o -4 7 1 73.93 77.25 19.14 o -3 7 1 143.59 148.43 15.52 o -2 7 1 91.28 81.41 12.40 o -1 7 1 1037.39 1018.78 44.35 o 0 7 1 1339.08 1387.25 64.23 o 1 7 1 835.42 865.34 42.47 o 2 7 1 83.58 94.70 10.82 o 3 7 1 191.94 224.39 22.52 o 4 7 1 57.52 96.98 20.31 o 5 7 1 38.60 52.41 19.92 o 6 7 1 30.07 36.28 21.99 o -6 8 1 31.22 27.95 23.45 o -5 8 1 43.47 56.22 21.32 o -4 8 1 2.33 17.62 17.09 o -3 8 1 163.60 162.10 21.68 o -2 8 1 2272.04 2150.04 62.77 o -1 8 1 329.30 310.31 33.42 o 0 8 1 17.92 27.45 8.63 o 1 8 1 360.84 369.21 17.97 o 2 8 1 2300.40 2385.09 157.73 o 3 8 1 179.67 202.81 22.79 o 4 8 1 6.10 13.54 18.75 o 5 8 1 40.43 28.43 20.98 o 6 8 1 23.27 34.96 25.10 o -5 9 1 53.33 64.98 23.12 o -4 9 1 42.73 32.51 21.77 o -3 9 1 16.14 25.47 16.91 o -2 9 1 247.66 237.37 24.20 o -1 9 1 220.62 210.93 30.30 o 0 9 1 226.88 219.21 19.47 o 1 9 1 149.21 164.57 15.94 o 2 9 1 233.39 202.07 22.39 o 3 9 1 15.03 17.54 18.47 o 4 9 1 42.71 47.69 21.34 o 5 9 1 40.52 52.73 24.06 o -5 10 1 0.38 9.79 22.23 o -4 10 1 22.09 16.07 19.30 o -3 10 1 179.25 172.90 25.09 o -2 10 1 83.95 88.27 19.87 o -1 10 1 352.05 291.37 36.33 o 0 10 1 33.23 26.59 16.13 o 1 10 1 354.27 367.74 23.85 o 2 10 1 107.15 84.77 21.79 o 3 10 1 133.73 129.05 24.11 o 4 10 1 21.96 7.12 19.21 o 5 10 1 1.35 -8.03 23.55 o -4 11 1 43.31 37.96 22.01 o -3 11 1 10.85 10.09 19.43 o -2 11 1 56.02 57.78 20.88 o -1 11 1 57.48 65.25 30.34 o 0 11 1 102.54 134.43 32.97 o 1 11 1 41.58 31.07 20.03 o 2 11 1 49.39 54.39 28.57 o 3 11 1 14.95 28.45 21.60 o 4 11 1 26.18 16.77 22.87 o -2 12 1 84.57 73.63 34.28 o -1 12 1 5.67 17.07 27.93 o 0 12 1 5.81 6.17 17.36 o 1 12 1 4.21 11.62 27.50 o 2 12 1 67.81 60.63 24.97 o 0 0 2 2550.65 2471.46 32.87 o 1 0 2 1749.68 1900.30 32.85 o 2 0 2 304.65 302.58 7.06 o 3 0 2 3822.72 4023.67 30.80 o 4 0 2 1161.32 1147.46 26.22 o 5 0 2 9.17 2.80 5.86 o 6 0 2 93.20 130.46 11.23 o 7 0 2 18.11 12.66 10.43 o 8 0 2 3.07 4.42 17.68 o -7 1 2 55.87 75.13 13.22 o -6 1 2 139.18 138.98 11.96 o -5 1 2 21.20 24.94 7.50 o -4 1 2 264.92 282.00 11.76 o -3 1 2 2124.91 2138.40 43.49 o -2 1 2 2688.85 2786.46 132.89 o -1 1 2 2148.79 2386.44 133.24 o 0 1 2 114.63 114.32 4.79 o 1 1 2 2488.59 2650.97 51.80 o 2 1 2 2778.73 2916.43 112.03 o 3 1 2 1918.45 2036.68 21.98 o 4 1 2 253.71 272.90 10.08 o 5 1 2 30.54 30.71 7.52 o 6 1 2 125.82 133.17 12.02 o 7 1 2 59.01 72.40 19.61 o 8 1 2 46.98 65.68 20.51 o -8 2 2 11.49 23.62 24.46 o -7 2 2 9.10 6.52 14.30 o -6 2 2 146.85 153.61 13.34 o -5 2 2 653.98 685.08 19.59 o -4 2 2 316.08 322.25 14.06 o -3 2 2 490.98 498.08 18.04 o -2 2 2 2606.49 2639.31 66.93 o -1 2 2 6712.13 6145.78 178.83 o 0 2 2 262.44 269.84 8.85 o 1 2 2 5176.06 5344.10 108.46 o 2 2 2 2581.70 2792.43 56.14 o 3 2 2 664.59 681.46 13.17 o 4 2 2 318.44 283.18 36.32 o 5 2 2 582.79 610.52 31.04 o 6 2 2 143.02 147.54 16.14 o 7 2 2 9.85 8.35 15.90 o 8 2 2 11.45 15.26 19.76 o -8 3 2 36.75 51.47 31.35 o -7 3 2 62.02 75.48 30.85 o -6 3 2 43.17 48.98 13.69 o -5 3 2 81.80 69.06 11.23 o -4 3 2 1138.69 1056.12 52.66 o -3 3 2 1320.28 1301.83 61.55 o -2 3 2 5687.79 5421.48 142.80 o -1 3 2 4140.39 4099.77 154.97 o 0 3 2 11569.31 12711.92 271.13 o 1 3 2 3451.47 3984.29 151.40 o 2 3 2 5970.59 6002.97 246.47 o 3 3 2 1385.14 1471.26 52.12 o 4 3 2 1047.92 1019.58 20.39 o 5 3 2 64.83 75.97 11.51 o 6 3 2 25.08 13.32 13.53 o 7 3 2 67.64 88.29 16.97 o 8 3 2 30.13 13.10 28.69 o -7 4 2 1.76 -5.15 24.04 o -6 4 2 48.15 55.44 16.99 o -5 4 2 194.67 178.35 17.29 o -4 4 2 1121.51 1062.63 40.41 o -3 4 2 173.28 164.55 12.46 o -2 4 2 1007.57 998.78 26.16 o -1 4 2 1220.59 1244.77 36.65 o 0 4 2 6533.17 7066.19 265.31 o 1 4 2 1180.33 1349.89 50.15 o 2 4 2 834.70 886.85 18.53 o 3 4 2 165.23 167.43 9.81 o 4 4 2 964.63 1013.68 28.83 o 5 4 2 183.01 194.95 21.90 o 6 4 2 82.08 102.22 20.91 o 7 4 2 1.09 7.32 20.27 o -7 5 2 66.29 69.58 22.88 o -6 5 2 1.86 3.93 17.11 o -5 5 2 2.44 3.21 11.57 o -4 5 2 252.24 214.46 25.80 o -3 5 2 2648.39 2317.97 56.04 o -2 5 2 914.30 895.36 40.10 o -1 5 2 3487.71 4075.12 171.26 o 0 5 2 1682.27 1696.71 148.22 o 1 5 2 3795.84 4543.07 140.00 o 2 5 2 713.04 811.02 30.95 o 3 5 2 2608.28 2593.63 246.15 o 4 5 2 247.99 254.49 45.55 o 5 5 2 2.94 3.12 14.40 o 6 5 2 9.82 16.32 18.62 o 7 5 2 70.32 71.46 23.88 o -7 6 2 11.96 7.95 22.17 o -6 6 2 11.00 4.87 18.78 o -5 6 2 240.93 259.88 37.55 o -4 6 2 55.32 55.73 12.03 o -3 6 2 436.84 419.08 16.64 o -2 6 2 555.94 569.81 37.37 o -1 6 2 2391.33 2450.95 45.96 o 0 6 2 246.10 236.39 17.05 o 1 6 2 2079.61 2293.57 78.02 o 2 6 2 538.50 542.67 21.00 o 3 6 2 370.78 383.79 26.84 o 4 6 2 45.95 38.99 16.09 o 5 6 2 223.15 292.17 28.40 o 6 6 2 6.68 6.65 19.02 o 7 6 2 12.38 9.03 23.82 o -6 7 2 57.15 74.20 23.08 o -5 7 2 66.03 64.47 19.47 o -4 7 2 204.92 189.22 21.98 o -3 7 2 596.22 580.83 24.25 o -2 7 2 2000.29 1844.63 34.60 o -1 7 2 109.18 119.17 15.22 o 0 7 2 11.05 35.19 22.65 o 1 7 2 155.10 163.94 11.32 o 2 7 2 2013.63 2080.32 44.00 o 3 7 2 497.44 477.01 48.01 o 4 7 2 214.60 247.55 24.30 o 5 7 2 75.75 94.29 23.49 o 6 7 2 67.22 80.95 23.83 o -6 8 2 13.65 21.32 21.15 o -5 8 2 12.39 7.87 17.73 o -4 8 2 357.30 366.65 30.47 o -3 8 2 87.53 95.42 18.15 o -2 8 2 19.36 19.16 14.47 o -1 8 2 436.49 473.27 25.70 o 0 8 2 1622.67 1780.62 34.01 o 1 8 2 390.72 405.42 23.54 o 2 8 2 8.71 13.33 11.23 o 3 8 2 87.03 89.83 19.12 o 4 8 2 281.54 269.22 26.73 o 5 8 2 9.30 16.03 19.96 o 6 8 2 16.03 26.49 23.65 o -5 9 2 10.23 8.00 19.84 o -4 9 2 70.72 39.60 18.94 o -3 9 2 432.51 392.53 29.90 o -2 9 2 282.98 271.85 24.58 o -1 9 2 341.71 418.80 44.00 o 0 9 2 106.15 98.07 12.01 o 1 9 2 343.77 384.36 22.00 o 2 9 2 289.12 302.29 20.98 o 3 9 2 429.86 488.62 34.38 o 4 9 2 60.13 59.17 22.07 o 5 9 2 11.56 4.71 19.21 o -5 10 2 27.99 24.22 25.29 o -4 10 2 18.12 31.46 21.48 o -3 10 2 82.73 61.02 19.81 o -2 10 2 95.67 90.18 20.40 o -1 10 2 270.90 246.78 34.66 o 0 10 2 23.30 13.40 16.77 o 1 10 2 243.93 256.58 20.05 o 2 10 2 83.40 87.72 22.01 o 3 10 2 85.98 93.84 23.42 o 4 10 2 18.17 19.64 20.83 o 5 10 2 19.66 23.39 25.13 o -4 11 2 39.90 32.32 22.72 o -3 11 2 47.13 29.45 19.72 o -2 11 2 259.02 274.03 35.41 o -1 11 2 41.95 53.12 26.62 o 0 11 2 0.02 11.40 17.26 o 1 11 2 34.36 57.28 20.65 o 2 11 2 285.01 320.69 44.69 o 3 11 2 40.60 36.75 21.35 o 4 11 2 40.64 33.28 24.85 o -2 12 2 0.06 6.08 30.92 o -1 12 2 7.10 14.53 28.14 o 1 12 2 3.07 -0.92 19.47 o 2 12 2 0.25 -2.16 20.85 o 1 0 3 3901.86 3975.77 182.09 o 2 0 3 8931.20 8301.22 151.25 o 3 0 3 13.50 22.26 4.67 o 4 0 3 217.27 201.03 9.70 o 5 0 3 175.00 185.41 9.97 o 6 0 3 18.21 13.74 8.86 o 7 0 3 0.02 6.02 13.81 o 8 0 3 71.12 85.06 21.64 o -8 1 3 40.13 27.68 28.82 o -7 1 3 4.96 1.76 12.06 o -6 1 3 331.89 347.12 19.49 o -5 1 3 450.29 471.92 16.93 o -4 1 3 1867.45 1803.22 36.28 o -3 1 3 2.94 8.17 5.21 o -2 1 3 1039.23 962.47 16.67 o -1 1 3 5476.40 5542.70 81.88 o 0 1 3 14421.65 13748.83 931.91 o 1 1 3 5279.66 5441.91 77.73 o 2 1 3 867.48 860.54 12.75 o 3 1 3 6.06 7.45 3.04 o 4 1 3 1818.59 1830.61 49.45 o 5 1 3 528.44 578.77 18.62 o 6 1 3 262.37 316.09 18.26 o 7 1 3 6.13 9.89 14.41 o 8 1 3 38.46 27.94 20.11 o -8 2 3 24.93 29.74 23.66 o -7 2 3 81.92 90.49 18.12 o -6 2 3 94.78 84.44 13.00 o -5 2 3 18.49 7.65 8.02 o -4 2 3 50.17 56.77 8.12 o -3 2 3 3781.05 3610.29 146.09 o -2 2 3 101.25 103.80 7.66 o -1 2 3 10719.99 9311.68 345.30 o 0 2 3 1180.40 1343.31 22.32 o 1 2 3 11054.39 11272.07 371.90 o 2 2 3 89.91 91.25 4.61 o 3 2 3 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