#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/61/2236198.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_2236198_Fobs loop_ _publ_author_name 'Lloyd, Barry A.' 'Arif, Atta M.' _publ_section_title ; Bicyclo[2.2.1]hept-7-yl p-bromobenzoate ; _journal_coeditor_code FJ2598 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3086 _journal_page_last o3087 _journal_volume 68 _journal_year 2012 _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 109.584 _cell_angle_gamma 90.000 _cell_length_a 11.7401 _cell_length_b 6.3767 _cell_length_c 17.7462 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file fj2598Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '3OPBB @150K Clrless Prism Monoclinic P21/c 2/17/11 ama SHELXL97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.18 _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 2 0 0 4225.07 3885.51 52.13 o 3 0 0 4806.91 4446.36 59.96 o 4 0 0 8516.96 8045.76 106.58 o 5 0 0 1778.99 1711.67 24.56 o 6 0 0 2794.34 2853.54 40.19 o 7 0 0 665.13 732.05 12.84 o 8 0 0 155.27 167.49 5.55 o 9 0 0 0.40 4.27 4.27 o 10 0 0 112.57 86.72 6.41 o 11 0 0 254.68 226.90 10.26 o 12 0 0 454.05 449.29 15.39 o 13 0 0 218.93 204.65 11.96 o 14 0 0 335.26 327.34 22.22 o 1 1 0 6781.64 6635.18 93.96 o 2 1 0 5458.99 5436.27 62.37 o 3 1 0 2388.62 2300.83 24.43 o 4 1 0 281.05 261.05 4.20 o 5 1 0 4428.20 4321.46 47.32 o 6 1 0 5251.30 5165.25 54.87 o 7 1 0 2611.23 2440.38 27.55 o 8 1 0 4455.59 4615.13 51.46 o 9 1 0 2680.93 2738.05 33.35 o 10 1 0 1368.39 1380.80 18.46 o 11 1 0 511.93 525.66 10.13 o 12 1 0 820.58 816.48 15.62 o 13 1 0 227.28 237.59 8.88 o 14 1 0 63.00 50.15 7.89 o 0 2 0 5989.80 5808.54 129.63 o 1 2 0 9703.61 9556.18 134.33 o 2 2 0 7941.21 7844.53 93.97 o 3 2 0 7591.97 7596.37 92.15 o 4 2 0 2896.38 2821.93 31.32 o 5 2 0 48.17 33.22 2.36 o 6 2 0 2235.53 2298.96 39.40 o 7 2 0 398.22 409.78 6.63 o 8 2 0 31.44 35.04 2.20 o 9 2 0 160.19 158.17 4.91 o 10 2 0 116.96 104.23 3.55 o 11 2 0 328.82 355.85 13.04 o 12 2 0 119.35 114.07 4.78 o 13 2 0 360.83 372.98 17.31 o 1 3 0 23.48 46.93 4.48 o 2 3 0 371.94 455.49 8.22 o 3 3 0 1190.06 1206.01 28.97 o 4 3 0 1417.43 1416.89 19.44 o 5 3 0 1918.14 1935.40 25.10 o 6 3 0 1474.82 1535.07 19.84 o 7 3 0 212.00 217.54 5.23 o 8 3 0 1509.51 1508.31 20.57 o 9 3 0 1400.65 1477.97 39.22 o 10 3 0 680.92 669.00 19.89 o 11 3 0 76.10 77.68 6.14 o 12 3 0 58.22 65.54 6.79 o 13 3 0 46.26 37.39 7.78 o 0 4 0 1655.91 1635.83 39.96 o 1 4 0 932.43 978.64 15.99 o 2 4 0 553.66 501.64 8.62 o 3 4 0 60.85 49.07 2.52 o 4 4 0 256.99 249.36 6.20 o 5 4 0 71.01 75.33 4.19 o 6 4 0 5.85 2.35 3.32 o 7 4 0 49.42 55.21 4.10 o 8 4 0 166.59 152.72 13.03 o 9 4 0 41.12 39.14 5.98 o 10 4 0 5.25 2.75 8.54 o 11 4 0 51.71 51.83 7.35 o 12 4 0 36.77 28.91 9.31 o 1 5 0 39.24 53.80 11.53 o 2 5 0 335.38 317.90 6.37 o 3 5 0 3.07 4.06 5.34 o 4 5 0 150.13 147.49 3.82 o 5 5 0 159.59 156.05 5.77 o 6 5 0 194.41 190.47 9.61 o 7 5 0 43.10 44.66 4.91 o 8 5 0 6.15 7.00 4.72 o 9 5 0 5.21 6.87 5.43 o 10 5 0 2.42 -3.72 9.40 o 11 5 0 5.70 4.70 9.40 o 0 6 0 4.67 10.18 4.65 o 1 6 0 475.45 461.97 16.25 o 2 6 0 7.42 10.46 5.77 o 3 6 0 47.13 50.50 3.69 o 4 6 0 57.13 62.92 3.55 o 5 6 0 97.16 89.65 8.33 o 6 6 0 86.96 77.64 5.44 o 7 6 0 18.12 18.22 5.77 o 8 6 0 45.21 44.24 6.21 o 9 6 0 35.30 30.85 9.91 o 1 7 0 26.63 27.92 3.94 o 2 7 0 1.71 -1.47 4.06 o 3 7 0 0.65 2.94 4.48 o 4 7 0 61.73 60.75 10.89 o 5 7 0 1.90 7.13 4.90 o 6 7 0 61.61 65.37 11.75 o 7 7 0 63.06 65.05 15.59 o 0 8 0 61.17 53.78 8.40 o 1 8 0 181.36 173.31 9.09 o 2 8 0 322.08 328.82 13.42 o 3 8 0 99.53 72.22 31.39 o -14 1 1 14.81 26.97 9.18 o -13 1 1 18.60 16.91 5.64 o -12 1 1 128.27 116.79 13.67 o -11 1 1 226.36 205.74 6.02 o -10 1 1 20.50 15.73 5.77 o -9 1 1 323.78 312.20 6.76 o -8 1 1 4.58 3.42 3.02 o -7 1 1 480.69 472.63 16.04 o -6 1 1 1963.02 1934.60 20.98 o -5 1 1 7.10 12.84 2.56 o -4 1 1 868.22 863.95 12.02 o -3 1 1 884.61 858.64 12.25 o -2 1 1 2364.36 2332.44 24.46 o -1 1 1 6329.08 6198.63 80.25 o 0 1 1 116.53 104.37 2.99 o 1 1 1 55.11 62.50 1.42 o 2 1 1 0.23 3.33 0.64 o 3 1 1 199.30 203.79 3.16 o 4 1 1 184.64 188.85 4.27 o 5 1 1 6.97 4.70 1.81 o 6 1 1 2583.42 2622.33 47.89 o 7 1 1 149.58 135.68 3.77 o 8 1 1 622.37 595.12 8.89 o 9 1 1 105.58 108.22 4.31 o 10 1 1 21.22 19.56 7.05 o 11 1 1 142.36 130.10 5.55 o 12 1 1 35.42 37.05 5.71 o 13 1 1 6.90 2.62 5.12 o 14 1 1 85.76 83.84 9.95 o -14 2 1 524.68 494.99 50.02 o -13 2 1 281.28 249.38 15.38 o -12 2 1 96.67 106.16 4.83 o -11 2 1 84.60 77.96 3.73 o -10 2 1 62.26 64.00 4.48 o -9 2 1 11.51 14.73 2.20 o -8 2 1 263.66 245.27 4.50 o -7 2 1 848.96 891.10 11.14 o -6 2 1 23.42 24.48 2.86 o -5 2 1 825.61 879.55 10.81 o -4 2 1 57.41 56.71 2.25 o -3 2 1 561.91 540.52 6.97 o -2 2 1 831.87 810.87 10.21 o -1 2 1 2086.29 2133.74 31.51 o 0 2 1 1262.86 1203.39 20.34 o 1 2 1 11061.88 11180.65 157.42 o 2 2 1 1487.09 1425.81 18.47 o 3 2 1 1702.52 1672.98 22.19 o 4 2 1 1896.31 1866.14 21.78 o 5 2 1 588.28 555.00 7.71 o 6 2 1 587.97 559.38 8.02 o 7 2 1 472.75 498.63 6.76 o 8 2 1 4.38 4.35 1.97 o 9 2 1 830.34 838.76 11.39 o 10 2 1 2.82 2.18 2.63 o 11 2 1 19.62 15.54 3.09 o 12 2 1 25.57 29.47 6.41 o 13 2 1 7.02 7.90 8.27 o -13 3 1 13.85 5.34 7.83 o -12 3 1 60.42 61.10 10.89 o -11 3 1 315.53 296.81 9.61 o -10 3 1 367.42 363.07 8.40 o -9 3 1 203.85 189.03 5.58 o -8 3 1 739.05 734.06 20.33 o -7 3 1 3242.35 3252.85 53.70 o -6 3 1 3493.35 3530.21 93.32 o -5 3 1 5706.57 5725.03 126.85 o -4 3 1 2610.13 2636.13 29.69 o -3 3 1 1360.19 1388.94 29.43 o -2 3 1 1196.28 1135.09 16.44 o -1 3 1 3717.85 3878.21 51.28 o 0 3 1 11.87 22.63 2.14 o 1 3 1 611.99 629.13 9.68 o 2 3 1 210.35 257.46 15.17 o 3 3 1 88.43 98.42 2.63 o 4 3 1 499.37 528.22 10.27 o 5 3 1 62.52 62.67 3.48 o 6 3 1 114.19 113.14 4.07 o 7 3 1 1391.27 1419.13 32.59 o 8 3 1 2834.91 2959.67 36.48 o 9 3 1 1783.34 1845.60 27.56 o 10 3 1 517.08 518.19 11.78 o 11 3 1 205.04 180.46 7.90 o 12 3 1 300.17 290.77 12.10 o 13 3 1 191.82 155.54 11.02 o -12 4 1 161.23 148.37 11.92 o -11 4 1 421.76 397.75 16.03 o -10 4 1 632.86 656.43 13.97 o -9 4 1 236.75 240.88 7.75 o -8 4 1 371.54 345.12 14.11 o -7 4 1 70.16 68.06 10.68 o -6 4 1 167.97 148.54 5.98 o -5 4 1 377.45 366.87 7.18 o -4 4 1 504.51 511.88 9.41 o -3 4 1 1613.34 1686.19 24.91 o -2 4 1 3143.35 3227.45 48.13 o -1 4 1 1047.61 1037.02 45.44 o 0 4 1 1364.08 1279.92 22.32 o 1 4 1 5264.00 5296.27 76.60 o 2 4 1 3130.80 3131.92 47.30 o 3 4 1 1849.41 1819.44 24.86 o 4 4 1 1393.91 1406.63 54.91 o 5 4 1 2607.99 2640.40 37.07 o 6 4 1 748.64 740.36 16.05 o 7 4 1 318.32 303.87 7.27 o 8 4 1 529.20 511.94 10.20 o 9 4 1 72.65 57.53 4.88 o 10 4 1 172.67 151.72 9.61 o 11 4 1 20.88 16.41 8.09 o 12 4 1 16.40 21.77 9.77 o -11 5 1 191.19 170.85 11.73 o -10 5 1 237.53 211.66 20.72 o -9 5 1 284.33 290.09 9.88 o -8 5 1 993.79 1007.08 17.17 o -7 5 1 973.81 998.42 18.60 o -6 5 1 584.20 631.42 12.17 o -5 5 1 3100.98 3193.53 47.60 o -4 5 1 2904.65 3046.24 42.44 o -3 5 1 1247.71 1368.26 21.36 o -2 5 1 1050.49 1110.71 24.42 o -1 5 1 1129.30 1130.02 17.78 o 0 5 1 349.25 329.17 8.12 o 1 5 1 52.68 56.31 3.62 o 2 5 1 6.55 10.33 2.91 o 3 5 1 17.11 18.36 2.52 o 4 5 1 237.80 254.03 21.79 o 5 5 1 294.27 314.83 8.30 o 6 5 1 653.68 727.37 16.47 o 7 5 1 1572.00 1688.43 26.74 o 8 5 1 355.50 351.31 8.69 o 9 5 1 421.86 427.26 13.24 o 10 5 1 578.03 583.04 20.51 o 11 5 1 445.25 442.41 19.66 o -10 6 1 151.83 176.22 28.41 o -9 6 1 27.42 33.94 6.87 o -8 6 1 15.15 19.93 5.22 o -7 6 1 0.43 -1.19 5.16 o -6 6 1 132.53 110.15 5.69 o -5 6 1 45.86 40.08 5.77 o -4 6 1 71.39 60.58 6.19 o -3 6 1 42.63 45.03 7.26 o -2 6 1 1011.38 980.77 22.48 o -1 6 1 1952.06 1971.32 30.93 o 0 6 1 1209.85 1293.31 20.20 o 1 6 1 439.16 451.94 13.25 o 2 6 1 1200.68 1221.72 22.10 o 3 6 1 1726.92 1772.31 46.32 o 4 6 1 2031.29 2068.29 27.06 o 5 6 1 371.14 364.59 23.29 o 6 6 1 16.13 12.37 5.77 o 7 6 1 76.69 64.67 13.24 o 8 6 1 77.40 58.59 21.36 o 9 6 1 113.73 106.04 12.08 o -7 7 1 344.31 348.81 21.37 o -6 7 1 349.02 330.86 12.68 o -5 7 1 573.35 567.63 16.68 o -4 7 1 306.70 303.41 8.21 o -3 7 1 324.13 366.96 12.61 o -2 7 1 130.88 140.71 15.81 o -1 7 1 56.86 57.26 4.72 o 0 7 1 49.03 60.50 10.04 o 1 7 1 47.06 54.52 10.25 o 2 7 1 15.33 15.73 3.69 o 3 7 1 7.50 12.95 3.59 o 4 7 1 41.47 57.73 5.00 o 5 7 1 5.76 18.21 6.41 o 6 7 1 227.93 238.45 19.44 o 7 7 1 83.43 88.24 11.77 o -3 8 1 98.06 88.89 8.97 o -2 8 1 13.54 18.19 5.98 o -1 8 1 83.22 73.30 6.40 o 0 8 1 113.42 97.83 13.24 o 1 8 1 235.59 231.62 14.53 o 2 8 1 47.01 18.46 6.79 o 3 8 1 278.16 305.08 18.37 o -14 0 2 126.49 141.39 12.81 o -13 0 2 1014.70 1079.84 29.96 o -12 0 2 1874.83 1918.16 35.60 o -11 0 2 860.97 901.32 19.26 o -10 0 2 1390.66 1390.66 25.72 o -9 0 2 3124.50 3087.56 52.16 o -8 0 2 557.40 575.47 11.12 o -7 0 2 41.73 58.94 3.84 o -6 0 2 1719.66 1721.45 24.96 o -5 0 2 3296.84 3383.59 46.94 o -4 0 2 133.04 136.35 3.42 o -3 0 2 3491.34 3452.93 44.02 o -2 0 2 687.74 659.95 9.05 o -1 0 2 1995.25 1975.83 44.70 o 0 0 2 50.42 61.55 2.99 o 1 0 2 1228.59 1203.43 16.93 o 3 0 2 32466.35 33214.56 422.63 o 4 0 2 6090.10 5669.42 84.72 o 5 0 2 4338.90 3952.34 53.57 o 6 0 2 6593.22 6743.20 99.00 o 7 0 2 4641.06 4443.16 62.48 o 8 0 2 2269.44 2353.56 36.55 o 9 0 2 27.44 33.31 4.70 o 10 0 2 142.53 148.67 6.84 o 11 0 2 27.44 35.87 5.98 o 12 0 2 26.82 32.03 7.69 o 13 0 2 97.98 110.20 10.68 o -14 1 2 44.06 34.32 6.86 o -13 1 2 128.53 121.83 7.48 o -12 1 2 32.03 38.93 4.50 o -11 1 2 44.00 47.72 4.23 o -10 1 2 1044.05 1074.14 23.77 o -9 1 2 908.41 955.91 12.67 o -8 1 2 1031.70 990.73 12.11 o -7 1 2 4198.37 4149.76 40.79 o -6 1 2 11277.10 11526.70 106.31 o -5 1 2 4311.20 4017.69 38.26 o -4 1 2 13569.11 13329.25 121.53 o -3 1 2 11536.69 11291.84 107.99 o -2 1 2 10801.03 10655.29 101.62 o -1 1 2 2167.95 2086.61 24.28 o 0 1 2 21452.85 22148.79 398.58 o 1 1 2 2008.29 1973.44 22.11 o 2 1 2 313.21 311.59 4.01 o 3 1 2 227.14 229.67 3.47 o 4 1 2 160.62 182.94 3.02 o 5 1 2 705.84 744.73 15.64 o 6 1 2 8.13 7.15 2.25 o 7 1 2 975.77 941.22 20.99 o 8 1 2 246.16 239.73 5.28 o 9 1 2 1504.20 1525.57 19.51 o 10 1 2 870.48 882.19 15.41 o 11 1 2 773.61 793.15 26.31 o 12 1 2 475.19 487.83 22.44 o 13 1 2 528.27 549.66 32.49 o -14 2 2 36.45 48.04 9.24 o -13 2 2 107.14 110.49 6.32 o -12 2 2 1490.98 1580.10 24.38 o -11 2 2 622.53 655.76 18.82 o -10 2 2 1213.13 1237.78 15.85 o -9 2 2 764.03 800.63 11.35 o -8 2 2 1604.91 1636.12 24.25 o -7 2 2 857.66 837.40 10.59 o -6 2 2 2669.67 2774.12 28.94 o -5 2 2 94.59 105.73 6.62 o -4 2 2 1848.54 1889.75 20.50 o -3 2 2 328.26 327.75 6.85 o -2 2 2 334.91 313.87 4.62 o -1 2 2 4478.76 4397.59 57.24 o 0 2 2 947.70 876.06 13.63 o 1 2 2 9228.91 9139.89 117.66 o 2 2 2 4077.14 3921.01 45.01 o 3 2 2 4365.92 4233.05 48.53 o 4 2 2 4646.69 4535.19 49.79 o 5 2 2 6702.59 6617.15 65.72 o 6 2 2 2210.61 2203.49 24.02 o 7 2 2 1662.11 1627.45 18.96 o 8 2 2 1394.61 1422.97 18.04 o 9 2 2 391.91 406.91 7.40 o 10 2 2 142.74 139.16 4.27 o 11 2 2 0.77 -4.06 4.06 o 12 2 2 6.41 11.75 3.50 o 13 2 2 56.84 59.45 9.21 o -13 3 2 0.38 2.38 7.17 o -12 3 2 0.39 -2.91 10.89 o -11 3 2 1.47 0.39 4.80 o -10 3 2 24.22 20.94 4.23 o -9 3 2 12.03 9.82 3.93 o -8 3 2 374.44 382.54 7.49 o -7 3 2 2269.09 2313.04 26.93 o -6 3 2 1676.65 1581.40 24.27 o -5 3 2 699.80 633.35 9.46 o -4 3 2 4092.00 4113.45 48.59 o -3 3 2 2510.63 2495.11 31.95 o -2 3 2 1470.78 1443.42 20.27 o -1 3 2 7170.64 7309.96 104.16 o 0 3 2 31.27 22.21 2.14 o 1 3 2 217.96 293.38 6.06 o 2 3 2 413.43 379.39 6.65 o 3 3 2 243.79 244.39 4.34 o 4 3 2 59.21 77.94 3.39 o 5 3 2 24.47 23.39 5.34 o 6 3 2 195.80 199.61 5.05 o 7 3 2 1157.01 1156.00 17.04 o 8 3 2 211.13 208.03 6.41 o 9 3 2 25.61 24.11 4.07 o 10 3 2 375.77 385.64 9.31 o 11 3 2 909.82 947.83 28.03 o 12 3 2 239.62 219.89 11.47 o -12 4 2 98.12 99.99 8.20 o -11 4 2 91.94 70.83 8.97 o -10 4 2 765.80 789.79 14.32 o -9 4 2 249.09 240.23 7.04 o -8 4 2 36.58 35.40 5.77 o -7 4 2 43.19 36.05 6.19 o -6 4 2 817.66 857.88 13.37 o -5 4 2 0.76 2.59 1.61 o -4 4 2 368.34 381.61 6.66 o -3 4 2 15.78 16.76 2.52 o -2 4 2 461.29 477.34 8.45 o -1 4 2 151.70 124.86 4.20 o 0 4 2 107.96 140.13 5.13 o 1 4 2 1111.96 1146.95 19.72 o 2 4 2 1126.33 1121.91 16.65 o 3 4 2 557.73 585.95 9.52 o 4 4 2 754.28 753.89 13.70 o 5 4 2 623.17 609.98 10.79 o 6 4 2 37.09 32.48 3.16 o 7 4 2 4.21 7.00 4.27 o 8 4 2 233.84 215.15 6.95 o 9 4 2 11.27 5.19 4.33 o 10 4 2 61.13 44.13 6.00 o 11 4 2 17.66 23.13 20.50 o 12 4 2 3.39 10.20 9.16 o -11 5 2 46.53 45.14 10.42 o -10 5 2 27.41 21.88 6.67 o -9 5 2 33.94 28.20 6.41 o -8 5 2 0.14 1.88 4.50 o -7 5 2 150.93 146.64 8.12 o -6 5 2 188.36 186.28 6.15 o -5 5 2 163.57 161.50 4.59 o -4 5 2 208.65 194.65 4.41 o -3 5 2 34.45 35.64 5.77 o -2 5 2 462.21 449.49 17.32 o -1 5 2 6.38 4.70 3.35 o 0 5 2 84.99 86.25 4.12 o 1 5 2 2.42 9.04 14.09 o 2 5 2 343.63 313.36 6.84 o 3 5 2 0.67 -1.12 3.16 o 4 5 2 179.74 177.02 10.25 o 5 5 2 129.43 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