#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:36:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180792 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012315.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_2012315_Fobs loop_ _publ_author_name 'Kennedy, Alan R.' 'Kerr, William J.' 'McLaughlin, Mark' 'Pauson, Peter L.' _publ_section_title ; Key tricyclic synthetic intermediates for the preparation of the sesquiterpenes \a- and \b-cedrene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1316 _journal_page_last 1318 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.696 _cell_angle_gamma 90.000 _cell_length_a 8.3280 _cell_length_b 8.3930 _cell_length_c 10.2120 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7708 _cod_data_source_file gd1172IVsup3.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' MARK hydrogenated #2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.38 _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' 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 -10 0 16.81 17.96 2.79 o 2 -10 0 5.56 5.27 0.69 o 3 -10 0 5.72 7.86 1.68 o 4 -10 0 4.05 1.52 1.03 o 3 -9 0 74.48 72.98 1.74 o 4 -9 0 22.96 27.19 6.57 o 5 -9 0 22.02 31.48 5.43 o 4 -8 0 64.20 65.68 3.08 o 5 -8 0 29.14 28.17 1.12 o 6 -8 0 32.33 38.71 10.66 o 7 -8 0 5.15 7.30 0.89 o 6 -7 0 15.99 14.32 2.17 o 7 -7 0 3.28 4.65 0.85 o 6 -6 0 46.81 40.19 1.14 o 7 -6 0 2.37 2.84 1.88 o 8 -6 0 76.20 83.30 17.04 o 7 -5 0 15.92 16.22 0.80 o 8 -5 0 86.76 94.92 22.23 o 9 -5 0 28.08 31.97 1.36 o 7 -4 0 94.45 97.56 1.79 o 8 -4 0 27.85 30.00 1.72 o 9 -4 0 49.43 56.85 3.46 o 8 -3 0 8.82 9.63 0.58 o 9 -3 0 7.01 9.36 1.50 o 10 -2 0 11.20 11.57 1.12 o 2 0 0 396.27 351.66 7.22 o 3 0 0 23.95 23.70 0.40 o 4 0 0 0.12 0.34 0.20 o 5 0 0 106.44 105.40 1.52 o 6 0 0 80.70 79.42 3.78 o 7 0 0 328.20 353.70 6.03 o 8 0 0 128.06 124.76 4.27 o 9 0 0 23.73 24.51 0.83 o 10 0 0 23.05 24.75 1.36 o 1 1 0 89.56 73.05 4.76 o 2 1 0 6.13 6.75 0.31 o 3 1 0 612.56 605.59 9.25 o 4 1 0 694.50 763.04 8.38 o 5 1 0 4.68 5.92 0.29 o 6 1 0 121.97 120.30 1.47 o 7 1 0 109.34 100.30 2.08 o 8 1 0 6.32 7.06 0.36 o 9 1 0 9.48 9.03 1.12 o 10 1 0 13.87 13.34 0.67 o 0 2 0 2849.13 2563.47 227.75 o 1 2 0 1606.65 1472.62 31.79 o 2 2 0 192.94 180.23 3.40 o 3 2 0 73.43 73.05 2.03 o 4 2 0 33.86 32.62 0.92 o 5 2 0 166.08 176.28 4.58 o 6 2 0 251.09 236.68 4.11 o 7 2 0 257.05 249.86 5.27 o 8 2 0 134.12 130.35 2.90 o 9 2 0 1.31 1.72 0.76 o 1 3 0 524.86 529.19 7.37 o 2 3 0 470.50 493.85 10.10 o 3 3 0 403.93 438.81 10.70 o 4 3 0 74.73 78.25 1.70 o 5 3 0 412.28 421.99 9.52 o 6 3 0 340.10 342.10 11.68 o 7 3 0 65.04 59.58 1.18 o 0 4 0 313.37 328.61 4.45 o 1 4 0 804.96 849.96 8.09 o 2 4 0 229.94 244.57 4.53 o 3 4 0 240.45 252.61 3.75 o 4 4 0 120.00 111.83 2.81 o 5 4 0 41.71 41.68 1.45 o 6 4 0 23.26 20.91 1.01 o 1 5 0 46.88 42.22 0.63 o 2 5 0 243.02 247.12 4.62 o 3 5 0 116.53 119.27 2.59 o 4 5 0 35.56 37.64 0.49 o 5 5 0 279.72 271.98 10.23 o 6 5 0 64.53 57.90 1.47 o 0 6 0 362.89 376.26 7.82 o 1 6 0 48.68 51.45 1.09 o 2 6 0 36.58 32.57 0.65 o 3 6 0 78.33 72.00 2.08 o 4 6 0 53.04 61.08 1.47 o 5 6 0 102.08 90.81 3.28 o 1 7 0 60.25 60.45 1.21 o 2 7 0 45.83 44.63 1.25 o 3 7 0 158.57 154.81 2.26 o 4 7 0 22.63 21.60 0.49 o 5 7 0 12.90 11.39 0.47 o 0 8 0 105.49 104.06 4.89 o 1 8 0 92.63 85.94 1.30 o 2 8 0 19.95 20.53 0.80 o 3 8 0 34.50 31.99 0.69 o 1 9 0 4.27 3.89 0.92 o 2 9 0 0.64 -0.13 0.67 o -4 -10 1 16.25 15.73 1.79 o -3 -10 1 22.32 24.22 2.64 o -2 -10 1 16.75 17.56 2.66 o -1 -10 1 3.60 5.63 0.78 o 1 -10 1 17.21 18.74 3.84 o 2 -10 1 51.50 56.07 11.01 o 3 -10 1 42.89 50.42 7.91 o -6 -9 1 5.16 6.01 0.85 o -5 -9 1 12.69 16.44 2.21 o -4 -9 1 17.83 22.72 3.93 o -3 -9 1 74.62 83.12 2.97 o 4 -9 1 8.14 11.50 3.80 o 5 -9 1 21.31 23.14 3.89 o -7 -8 1 10.49 9.20 0.85 o -6 -8 1 7.39 7.37 1.25 o -5 -8 1 28.77 32.21 1.65 o 5 -8 1 10.56 8.56 0.85 o -8 -7 1 16.36 17.76 1.03 o -7 -7 1 38.01 47.14 13.87 o -6 -7 1 21.73 22.76 0.80 o 5 -7 1 21.09 17.51 0.65 o 6 -7 1 27.42 30.25 10.21 o 7 -7 1 51.04 52.34 1.85 o -8 -6 1 18.14 22.47 4.83 o -7 -6 1 0.49 0.29 0.74 o 6 -6 1 61.42 60.36 4.71 o 7 -6 1 20.47 23.23 8.38 o 8 -6 1 23.81 24.64 1.32 o -9 -5 1 83.94 94.96 3.95 o -8 -5 1 13.08 12.76 3.80 o -7 -5 1 0.83 0.67 0.47 o 6 -5 1 26.78 25.35 0.92 o 7 -5 1 12.92 13.89 0.63 o 8 -5 1 51.07 61.14 12.44 o -9 -4 1 69.01 72.85 19.50 o -8 -4 1 22.07 22.07 1.30 o 7 -4 1 12.14 12.82 0.60 o 8 -4 1 14.23 15.53 1.61 o 9 -4 1 1.42 1.52 0.78 o -10 -3 1 7.47 6.21 2.14 o -9 -3 1 54.66 55.80 16.49 o -8 -3 1 11.01 13.47 1.27 o 8 -3 1 64.58 66.03 1.41 o 9 -3 1 22.79 25.58 1.25 o -10 -2 1 20.02 21.76 1.03 o -10 0 1 37.48 41.89 4.76 o -9 0 1 0.00 0.29 0.89 o -8 0 1 41.32 33.40 2.55 o -7 0 1 0.72 2.50 0.29 o -6 0 1 57.36 59.18 2.35 o -5 0 1 138.07 148.38 3.84 o -4 0 1 73.74 80.20 1.07 o -3 0 1 237.32 223.48 3.11 o -2 0 1 481.90 427.62 5.88 o 2 0 1 310.33 282.39 5.00 o 3 0 1 668.30 722.92 12.35 o 4 0 1 690.42 725.82 11.64 o 5 0 1 59.23 69.27 1.34 o 6 0 1 107.47 118.17 1.70 o 7 0 1 3.14 3.15 0.36 o 8 0 1 0.73 0.38 0.58 o 9 0 1 8.09 9.76 1.68 o 10 0 1 0.12 1.27 0.80 o -10 1 1 9.81 11.08 0.85 o -9 1 1 28.24 31.05 1.27 o -8 1 1 58.03 56.59 1.03 o -7 1 1 345.49 331.42 3.40 o -6 1 1 135.53 137.18 2.48 o -5 1 1 9.15 8.22 0.34 o -4 1 1 1197.07 1223.56 15.41 o -3 1 1 4.55 4.36 0.13 o -2 1 1 882.48 792.50 9.54 o 1 1 1 1373.42 1258.50 39.34 o 2 1 1 56.03 55.56 1.36 o 3 1 1 15.03 15.68 0.22 o 4 1 1 53.09 58.86 1.41 o 5 1 1 56.60 58.26 0.67 o 6 1 1 156.44 155.95 1.76 o 7 1 1 65.46 53.28 1.83 o 8 1 1 3.93 3.95 0.89 o 9 1 1 12.23 10.79 1.61 o 10 1 1 5.32 5.63 0.63 o -9 2 1 0.64 0.51 0.69 o -8 2 1 10.38 10.54 0.42 o -7 2 1 21.78 21.69 0.45 o -6 2 1 235.06 237.67 4.00 o -5 2 1 257.15 264.72 6.21 o -4 2 1 314.67 327.87 5.29 o -3 2 1 97.78 96.08 2.06 o -2 2 1 1409.73 1355.30 20.53 o -1 2 1 418.57 423.48 5.74 o 0 2 1 571.92 527.03 13.07 o 1 2 1 486.53 467.36 8.56 o 2 2 1 1446.71 1447.60 31.01 o 3 2 1 127.80 145.96 2.68 o 4 2 1 8.99 9.52 0.36 o 5 2 1 255.00 259.29 3.11 o 6 2 1 121.47 120.25 2.46 o 7 2 1 53.09 49.73 1.14 o 8 2 1 39.36 43.58 1.54 o 9 2 1 4.64 6.57 0.96 o -7 3 1 57.19 50.24 2.17 o -6 3 1 288.71 282.46 7.66 o -5 3 1 17.69 17.02 0.56 o -4 3 1 86.35 91.10 1.12 o -3 3 1 257.39 265.90 5.38 o -2 3 1 614.24 652.46 10.03 o -1 3 1 63.16 58.22 0.92 o 0 3 1 756.53 772.22 7.01 o 1 3 1 750.41 754.98 10.28 o 2 3 1 240.58 238.90 5.38 o 3 3 1 157.09 150.05 4.85 o 4 3 1 21.49 22.34 0.54 o 5 3 1 75.97 77.23 1.85 o 6 3 1 159.28 152.44 2.39 o 7 3 1 14.46 11.84 0.47 o -7 4 1 11.60 10.72 0.51 o -6 4 1 389.29 388.48 8.56 o -5 4 1 132.77 126.55 4.58 o -4 4 1 351.02 345.30 8.13 o -3 4 1 107.54 115.52 2.97 o -2 4 1 506.75 525.31 9.25 o -1 4 1 64.33 67.71 0.71 o 0 4 1 79.69 79.62 0.87 o 1 4 1 57.92 60.18 1.52 o 2 4 1 283.27 308.97 6.55 o 3 4 1 202.70 200.54 4.33 o 4 4 1 233.15 229.74 5.47 o 5 4 1 423.02 410.93 10.10 o 6 4 1 23.83 24.01 0.56 o -6 5 1 15.68 12.67 0.47 o -5 5 1 107.96 110.58 2.23 o -4 5 1 23.34 23.55 1.21 o -3 5 1 42.14 35.43 0.92 o -2 5 1 12.98 12.11 0.51 o -1 5 1 150.24 154.16 2.19 o 0 5 1 526.84 531.94 5.14 o 1 5 1 16.89 17.11 0.38 o 2 5 1 93.02 100.30 2.43 o 3 5 1 173.39 163.72 2.50 o 4 5 1 18.11 22.43 0.71 o 5 5 1 265.11 243.18 7.71 o -6 6 1 4.85 4.29 0.76 o -5 6 1 44.20 45.73 0.71 o -4 6 1 17.99 15.01 1.01 o -3 6 1 122.60 129.19 2.37 o -2 6 1 50.14 51.20 1.07 o -1 6 1 521.03 520.35 6.81 o 0 6 1 6.67 6.23 0.40 o 1 6 1 56.07 53.95 1.14 o 2 6 1 17.85 17.04 0.56 o 3 6 1 10.10 6.32 1.01 o 4 6 1 27.16 30.98 0.63 o 5 6 1 2.93 3.60 0.47 o -5 7 1 9.81 11.88 0.74 o -4 7 1 59.50 56.09 1.03 o -3 7 1 114.96 102.00 1.39 o -2 7 1 77.88 74.01 1.59 o -1 7 1 92.09 93.27 1.21 o 0 7 1 46.90 44.41 0.98 o 1 7 1 99.93 93.96 1.34 o 2 7 1 87.11 86.10 1.50 o 3 7 1 197.67 202.21 3.40 o 4 7 1 14.46 15.88 0.45 o -4 8 1 92.37 96.33 3.44 o -3 8 1 58.55 54.46 1.41 o -2 8 1 17.02 17.04 1.32 o -1 8 1 50.71 50.51 0.69 o 0 8 1 11.03 9.52 0.47 o 1 8 1 9.35 7.82 0.36 o 2 8 1 74.30 65.97 1.27 o 3 8 1 24.13 23.05 0.76 o 4 8 1 12.29 10.79 1.09 o 6 8 1 3.27 2.95 0.54 o -2 9 1 30.18 31.41 2.19 o -1 9 1 0.77 1.45 0.49 o 0 9 1 16.18 15.62 0.89 o 1 9 1 43.24 43.05 1.72 o 2 9 1 17.77 18.79 0.63 o 3 9 1 2.69 2.55 0.58 o 0 10 1 2.57 2.23 1.39 o -4 -10 2 7.60 8.00 0.85 o -3 -10 2 39.81 39.36 1.99 o -2 -10 2 10.50 10.23 0.74 o -1 -10 2 6.83 7.24 0.96 o 1 -10 2 23.38 19.90 1.76 o 2 -10 2 19.04 23.93 3.57 o 3 -10 2 15.57 17.18 2.68 o -6 -9 2 32.49 33.40 1.27 o -5 -9 2 12.30 12.71 0.96 o -4 -9 2 3.04 2.46 0.56 o -3 -9 2 21.03 25.49 2.19 o 2 -9 2 21.74 21.85 2.32 o 3 -9 2 26.40 31.25 1.09 o 4 -9 2 24.42 26.87 2.95 o 5 -9 2 18.75 20.62 2.66 o -7 -8 2 54.54 59.47 4.22 o -6 -8 2 39.78 48.54 11.04 o -5 -8 2 10.89 12.87 0.63 o 5 -8 2 23.74 25.47 1.12 o -8 -7 2 6.64 7.98 0.89 o -7 -7 2 7.70 9.76 2.73 o -6 -7 2 30.67 31.19 1.07 o 5 -7 2 3.00 3.22 0.49 o 6 -7 2 9.91 10.86 2.30 o 7 -7 2 15.82 16.46 1.34 o -8 -6 2 12.30 16.17 2.19 o -7 -6 2 22.71 26.81 0.80 o 5 -6 2 13.60 11.73 0.54 o 6 -6 2 11.00 10.52 0.60 o 7 -6 2 119.49 135.78 31.95 o 8 -6 2 9.28 8.53 4.18 o -9 -5 2 9.04 10.97 2.21 o -8 -5 2 22.22 22.70 5.65 o 6 -5 2 5.03 6.05 0.65 o 7 -5 2 42.02 46.64 3.86 o 8 -5 2 0.08 0.63 1.41 o -9 -4 2 11.23 12.96 1.72 o -8 -4 2 32.99 34.63 3.62 o 6 -4 2 228.23 220.04 4.47 o 7 -4 2 56.13 55.51 2.70 o 8 -4 2 45.18 44.41 7.33 o 9 -4 2 14.69 17.18 1.63 o -10 -3 2 51.96 55.33 1.54 o -9 -3 2 10.35 10.01 2.43 o -8 -3 2 34.86 38.87 1.03 o 7 -3 2 17.70 15.62 2.73 o 8 -3 2 20.82 22.32 1.16 o 9 -3 2 0.69 0.56 1.16 o -10 -2 2 7.99 8.91 0.67 o 9 -2 2 74.54 78.63 2.99 o -10 0 2 3.59 3.28 2.12 o -9 0 2 4.22 4.33 0.56 o -8 0 2 140.34 135.76 2.97 o -7 0 2 38.76 39.16 2.86 o -6 0 2 3.81 5.07 0.49 o -5 0 2 205.47 227.10 8.38 o -4 0 2 557.72 576.82 11.55 o -3 0 2 1213.70 1212.50 13.96 o -2 0 2 95.09 82.86 1.41 o 0 0 2 81.98 50.58 1.56 o 1 0 2 1216.91 1207.75 22.41 o 2 0 2 335.18 345.39 7.26 o 3 0 2 153.11 164.75 3.35 o 4 0 2 494.13 535.05 7.73 o 5 0 2 155.79 167.23 2.46 o 6 0 2 48.31 37.89 1.70 o 7 0 2 368.52 351.91 8.76 o 8 0 2 60.79 58.64 1.41 o 9 0 2 0.73 1.18 2.08 o -10 1 2 67.74 73.03 1.63 o -9 1 2 5.75 5.47 0.45 o -8 1 2 7.94 6.28 0.27 o -7 1 2 21.67 21.20 0.31 o -6 1 2 236.80 230.61 3.22 o -5 1 2 224.02 213.99 2.61 o -4 1 2 664.00 694.28 10.37 o -3 1 2 72.22 77.14 1.32 o -2 1 2 271.54 277.01 2.64 o -1 1 2 2540.87 2169.43 155.35 o 0 1 2 116.13 105.53 1.59 o 1 1 2 3.62 4.47 0.20 o 2 1 2 77.80 78.81 1.52 o 3 1 2 47.16 48.77 0.74 o 4 1 2 53.82 49.06 0.63 o 5 1 2 47.62 46.85 0.76 o 6 1 2 6.40 4.76 0.36 o 7 1 2 41.44 41.77 0.92 o 8 1 2 8.49 9.56 1.27 o 9 1 2 1.33 0.18 0.49 o -9 2 2 28.30 27.30 1.12 o -8 2 2 82.68 74.75 1.70 o -7 2 2 470.08 462.93 4.98 o -6 2 2 184.61 178.56 4.29 o -5 2 2 140.29 154.56 2.75 o -4 2 2 172.80 181.48 3.04 o -3 2 2 138.89 135.35 1.94 o -2 2 2 776.96 749.19 9.70 o -1 2 2 1266.50 1259.44 11.73 o 0 2 2 2669.83 2565.41 35.01 o 1 2 2 245.35 241.35 5.52 o 2 2 2 193.80 209.07 5.83 o 3 2 2 304.08 330.37 6.81 o 4 2 2 240.81 253.46 4.78 o 5 2 2 115.81 113.08 1.41 o 6 2 2 52.06 57.97 0.92 o 7 2 2 135.68 137.81 5.14 o 8 2 2 17.69 17.56 0.60 o -7 3 2 56.03 51.72 1.56 o -6 3 2 104.75 102.16 2.55 o -5 3 2 155.25 159.77 3.37 o -4 3 2 44.73 44.95 1.09 o -3 3 2 663.58 694.15 8.87 o -2 3 2 230.52 239.43 2.14 o -1 3 2 106.86 117.55 1.18 o 0 3 2 240.13 237.24 4.02 o 1 3 2 1460.00 1493.26 27.41 o 2 3 2 542.04 564.06 10.32 o 3 3 2 94.62 87.99 1.65 o 4 3 2 39.14 39.47 1.12 o 5 3 2 86.01 80.64 1.83 o 6 3 2 62.66 61.59 1.34 o -7 4 2 28.78 27.61 1.12 o -6 4 2 43.96 42.18 1.09 o -5 4 2 52.66 50.96 1.99 o -4 4 2 90.00 86.90 1.74 o -3 4 2 81.16 71.17 1.23 o -2 4 2 738.61 800.70 11.10 o -1 4 2 95.61 91.72 0.96 o 0 4 2 331.63 331.96 3.24 o 1 4 2 304.94 324.23 6.25 o 2 4 2 70.45 78.03 2.01 o 3 4 2 94.50 99.79 2.64 o 4 4 2 393.96 410.15 8.73 o 5 4 2 31.57 32.93 1.39 o -7 5 2 4.54 3.73 0.56 o -6 5 2 34.23 35.16 0.56 o -5 5 2 315.88 305.78 8.13 o -4 5 2 46.49 46.09 0.78 o -3 5 2 110.69 111.27 2.57 o -2 5 2 70.18 63.35 1.36 o -1 5 2 87.41 88.17 0.98 o 0 5 2 70.16 75.53 0.76 o 1 5 2 230.22 235.72 6.01 o 2 5 2 10.51 12.51 0.56 o 3 5 2 6.58 7.82 0.20 o 4 5 2 9.08 10.66 0.40 o 5 5 2 17.37 16.75 0.96 o -6 6 2 7.47 6.70 0.71 o -5 6 2 6.31 5.52 0.22 o -4 6 2 249.03 228.75 4.71 o -3 6 2 50.03 52.23 1.27 o -2 6 2 6.81 8.42 0.20 o -1 6 2 304.88 312.66 4.20 o 0 6 2 55.03 56.52 1.09 o 1 6 2 28.72 28.26 0.38 o 2 6 2 52.56 55.83 0.78 o 3 6 2 88.46 94.79 1.30 o 4 6 2 225.75 212.45 3.57 o -5 7 2 20.84 17.02 0.49 o -4 7 2 20.00 18.43 1.05 o -3 7 2 6.96 9.43 0.49 o -2 7 2 79.63 79.88 1.03 o -1 7 2 123.62 123.07 1.43 o 0 7 2 112.77 106.69 2.28 o 1 7 2 100.95 97.18 1.61 o 2 7 2 24.00 23.77 0.65 o 3 7 2 17.44 14.57 0.54 o 4 7 2 38.55 37.75 0.85 o -4 8 2 70.62 67.73 3.19 o -3 8 2 23.10 17.60 1.09 o -2 8 2 10.22 9.34 0.56 o -1 8 2 80.44 80.02 1.43 o 0 8 2 69.39 62.30 2.95 o 1 8 2 63.06 62.06 0.98 o 2 8 2 12.78 11.26 0.63 o 3 8 2 32.01 30.60 0.96 o 4 8 2 10.26 10.48 0.58 o 6 8 2 27.80 30.09 1.23 o -2 9 2 3.33 3.24 0.76 o -1 9 2 5.88 6.30 0.54 o 0 9 2 1.76 2.61 0.45 o 1 9 2 51.25 48.90 1.03 o 0 10 2 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