#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221346.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_2221346_Fobs loop_ _publ_author_name 'Gidaly, Matthew P.' 'Harris, Andria D.' 'Amado-Sierra, Maria del Rosario I.' 'Jones, Daniel S.' 'Etzkorn, Markus' _publ_section_title ; anti-Tricyclo[4.2.1.1^2,5^]deca-3,7-diene-9,10-dione ; _journal_coeditor_code FL2229 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o729 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.671 _cell_angle_beta 79.176 _cell_angle_gamma 84.745 _cell_length_a 6.4458 _cell_length_b 6.6120 _cell_length_c 8.9758 _exptl_crystal_F_000 168.00 _reflns_d_resolution_high 0.8353 _[local]_cod_data_source_file fl2229Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mgmedkx2 in P -1 to 67.5 deg theta full sphere' _shelx_refln_list_code 4 _shelx_F_calc_maximum 49.39 _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 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o 6 2 0 17.62 16.67 0.26 o 7 2 0 2.40 2.79 0.12 o -6 3 0 35.52 37.04 1.86 o -5 3 0 91.82 93.46 4.44 o -4 3 0 1.12 1.79 0.25 o -3 3 0 1.07 1.18 0.12 o -2 3 0 18.78 19.27 0.97 o -1 3 0 24.80 22.27 0.38 o 0 3 0 0.08 0.40 0.08 o 1 3 0 64.42 64.22 1.15 o 2 3 0 6.82 7.81 0.14 o 3 3 0 89.65 87.48 1.63 o 4 3 0 5.76 7.53 0.20 o 5 3 0 292.27 294.07 11.56 o 6 3 0 11.52 11.76 0.42 o 7 3 0 6.73 6.68 0.14 o -6 4 0 3.22 3.30 0.12 o -5 4 0 12.10 10.54 0.51 o -4 4 0 1.36 1.29 0.21 o -3 4 0 22.46 21.72 1.91 o -2 4 0 202.51 196.26 8.13 o -1 4 0 146.84 145.90 1.61 o 0 4 0 90.41 93.72 0.86 o 1 4 0 0.26 0.16 0.18 o 2 4 0 52.56 53.09 0.71 o 3 4 0 22.37 20.07 0.28 o 4 4 0 1.12 1.00 0.13 o 5 4 0 4.02 3.17 0.15 o 6 4 0 18.37 16.23 0.41 o -5 5 0 2.76 3.14 0.15 o -4 5 0 28.41 27.24 2.05 o -3 5 0 11.64 11.57 1.15 o -2 5 0 28.59 24.71 0.51 o -1 5 0 19.42 18.06 0.75 o 0 5 0 3.85 5.04 0.17 o 1 5 0 34.36 34.45 1.33 o 2 5 0 147.71 153.86 3.97 o 3 5 0 1.20 1.36 0.13 o 4 5 0 35.57 32.27 1.05 o 5 5 0 0.75 0.81 0.11 o 6 5 0 0.42 0.63 0.08 o -4 6 0 20.71 17.99 1.30 o -3 6 0 11.68 10.70 0.85 o -2 6 0 42.97 44.53 3.26 o -1 6 0 66.42 65.28 2.02 o 0 6 0 104.65 109.95 2.38 o 1 6 0 3.63 3.40 0.26 o 2 6 0 0.31 0.03 0.25 o 3 6 0 17.49 18.44 0.35 o 4 6 0 10.19 11.50 0.44 o 5 6 0 2.19 1.36 0.10 o -2 7 0 16.59 16.48 1.26 o -1 7 0 18.86 19.48 1.72 o 0 7 0 0.13 0.14 0.20 o 1 7 0 0.52 0.40 0.13 o 2 7 0 1.98 1.73 0.28 o 3 7 0 1.46 1.16 0.10 o -3 -7 1 0.22 0.14 0.15 o -2 -7 1 1.66 1.44 0.11 o -1 -7 1 0.00 -0.16 0.25 o 0 -7 1 0.62 0.65 0.10 o 1 -7 1 4.09 3.55 0.14 o 2 -7 1 6.07 5.73 0.67 o -4 -6 1 0.46 0.60 0.10 o -3 -6 1 19.90 19.02 0.69 o -2 -6 1 11.19 10.86 0.22 o -1 -6 1 94.66 94.74 1.99 o 0 -6 1 32.51 33.01 0.75 o 1 -6 1 12.65 11.49 0.30 o 2 -6 1 19.19 18.11 1.00 o 3 -6 1 1.38 0.93 0.27 o 4 -6 1 1.45 1.87 0.20 o -5 -5 1 15.53 14.13 0.35 o -4 -5 1 1.02 0.65 0.17 o -3 -5 1 69.42 70.41 0.99 o -2 -5 1 2.23 1.99 0.14 o -1 -5 1 102.09 106.82 1.40 o 0 -5 1 63.36 60.68 0.89 o 1 -5 1 4.06 4.26 0.16 o 2 -5 1 2.87 3.07 0.26 o 3 -5 1 47.78 47.35 5.04 o 4 -5 1 1.15 1.03 0.12 o 5 -5 1 0.57 0.50 0.10 o -6 -4 1 1.15 1.05 0.10 o -5 -4 1 42.03 41.88 0.61 o -4 -4 1 21.18 19.85 0.36 o -3 -4 1 0.09 0.13 0.22 o -2 -4 1 33.73 32.43 0.83 o -1 -4 1 55.46 58.98 0.73 o 0 -4 1 160.50 168.31 1.20 o 1 -4 1 82.50 82.50 2.21 o 2 -4 1 11.10 10.26 0.44 o 3 -4 1 1.47 1.37 0.22 o 4 -4 1 29.59 27.17 2.03 o 5 -4 1 11.81 13.31 0.95 o 6 -4 1 0.34 0.37 0.11 o -6 -3 1 44.00 42.33 0.64 o -5 -3 1 19.49 19.05 0.28 o -4 -3 1 19.55 19.64 0.76 o -3 -3 1 7.24 9.88 0.31 o -2 -3 1 206.70 221.70 6.82 o -1 -3 1 143.64 148.30 2.53 o 0 -3 1 28.06 28.78 0.81 o 1 -3 1 9.97 11.13 0.15 o 2 -3 1 58.35 59.69 2.03 o 3 -3 1 3.41 4.27 0.21 o 4 -3 1 16.44 17.92 0.87 o 5 -3 1 39.60 39.86 2.28 o 6 -3 1 1.24 0.30 0.21 o -7 -2 1 3.72 4.52 0.13 o -6 -2 1 4.92 4.35 0.28 o -5 -2 1 10.51 9.03 0.21 o -4 -2 1 1.58 2.12 0.28 o -3 -2 1 12.76 12.86 0.19 o -2 -2 1 96.81 102.04 0.73 o -1 -2 1 173.91 171.84 2.48 o 0 -2 1 154.14 157.80 0.75 o 1 -2 1 22.18 23.82 0.33 o 2 -2 1 1.46 1.22 0.09 o 3 -2 1 33.07 31.95 0.68 o 4 -2 1 128.58 131.28 5.91 o 5 -2 1 65.76 65.88 1.93 o 6 -2 1 1.17 1.22 0.13 o 7 -2 1 0.15 0.38 0.12 o -7 -1 1 8.89 7.72 0.16 o -6 -1 1 22.63 23.15 0.39 o -5 -1 1 15.37 15.87 0.25 o -4 -1 1 82.49 81.66 1.32 o -3 -1 1 123.77 122.64 4.10 o -2 -1 1 1.52 2.27 0.08 o -1 -1 1 137.80 135.02 2.52 o 0 -1 1 1484.53 1534.99 39.61 o 1 -1 1 130.38 116.95 1.91 o 2 -1 1 119.71 113.15 2.26 o 3 -1 1 74.72 72.87 2.23 o 4 -1 1 0.34 0.21 0.21 o 5 -1 1 18.97 19.25 0.29 o 6 -1 1 19.24 17.12 0.44 o 7 -1 1 1.82 1.68 0.15 o -7 0 1 0.16 0.30 0.19 o -6 0 1 7.56 7.08 0.25 o -5 0 1 6.04 6.23 0.18 o -4 0 1 33.96 36.02 0.48 o -3 0 1 0.03 0.17 0.11 o -2 0 1 178.99 169.04 1.76 o -1 0 1 1906.01 1814.35 6.08 o 0 0 1 0.34 0.27 0.08 o 1 0 1 1994.37 1763.88 39.68 o 2 0 1 347.10 299.60 13.79 o 3 0 1 682.55 675.07 2.00 o 4 0 1 23.57 21.40 0.53 o 5 0 1 56.22 57.31 1.03 o 6 0 1 40.94 44.60 0.69 o 7 0 1 3.38 4.34 0.30 o -7 1 1 5.83 6.83 0.15 o -6 1 1 0.08 0.11 0.36 o -5 1 1 49.42 48.89 2.49 o -4 1 1 44.85 48.53 1.93 o -3 1 1 63.20 68.09 6.63 o -2 1 1 143.80 134.13 12.68 o -1 1 1 1.34 0.87 0.07 o 0 1 1 1351.20 1495.33 43.85 o 1 1 1 6.98 8.90 0.24 o 2 1 1 18.67 21.20 0.29 o 3 1 1 2.63 3.03 0.10 o 4 1 1 0.84 0.77 0.41 o 5 1 1 14.52 13.44 0.37 o 6 1 1 2.74 3.40 0.35 o 7 1 1 30.54 33.30 1.21 o -7 2 1 0.87 1.12 0.09 o -6 2 1 3.45 4.18 0.35 o -5 2 1 25.31 24.36 1.14 o -4 2 1 6.09 6.67 0.50 o -3 2 1 122.99 116.69 10.27 o -2 2 1 74.03 69.94 5.46 o -1 2 1 265.58 258.07 5.92 o 0 2 1 337.86 342.73 5.65 o 1 2 1 152.87 158.24 5.04 o 2 2 1 0.90 1.24 0.08 o 3 2 1 93.75 93.98 3.66 o 4 2 1 114.99 117.22 5.36 o 5 2 1 5.68 4.52 0.17 o 6 2 1 8.35 8.04 0.20 o 7 2 1 2.57 2.27 0.19 o -6 3 1 5.21 5.83 0.19 o -5 3 1 3.99 4.26 0.17 o -4 3 1 53.20 49.41 5.28 o -3 3 1 58.65 52.63 5.47 o -2 3 1 15.35 15.89 0.83 o -1 3 1 71.41 79.58 1.02 o 0 3 1 74.62 78.09 0.64 o 1 3 1 16.93 18.21 0.25 o 2 3 1 22.26 26.05 0.35 o 3 3 1 122.99 134.46 4.90 o 4 3 1 25.43 22.96 1.32 o 5 3 1 8.29 9.16 0.49 o 6 3 1 78.48 77.57 3.66 o 7 3 1 3.44 3.36 0.19 o -6 4 1 2.82 3.17 0.11 o -5 4 1 0.08 -0.21 0.22 o -4 4 1 34.70 36.27 3.95 o -3 4 1 59.90 58.12 5.49 o -2 4 1 0.67 1.74 0.39 o -1 4 1 3.08 4.52 0.42 o 0 4 1 1.89 1.57 0.22 o 1 4 1 1.06 1.58 0.11 o 2 4 1 31.72 35.14 0.80 o 3 4 1 24.58 24.42 0.34 o 4 4 1 0.71 1.02 0.13 o 5 4 1 9.73 10.09 0.86 o 6 4 1 9.25 8.57 0.39 o -5 5 1 2.67 2.54 0.31 o -4 5 1 1.30 1.40 0.21 o -3 5 1 15.28 13.27 1.63 o -2 5 1 37.33 36.71 2.92 o -1 5 1 0.77 1.25 0.18 o 0 5 1 2.08 2.36 0.13 o 1 5 1 4.66 4.07 0.20 o 2 5 1 39.17 40.79 1.18 o 3 5 1 10.33 11.61 0.28 o 4 5 1 43.61 44.41 1.74 o 5 5 1 83.08 80.84 4.37 o 6 5 1 1.43 1.29 0.10 o -4 6 1 0.99 1.37 0.29 o -3 6 1 0.00 -0.17 0.21 o -2 6 1 45.70 40.99 3.83 o -1 6 1 0.01 0.12 0.16 o 0 6 1 4.07 4.67 0.17 o 1 6 1 85.57 87.80 2.74 o 2 6 1 5.80 4.64 0.32 o 3 6 1 58.68 60.94 2.35 o 4 6 1 0.91 0.68 0.15 o 5 6 1 1.62 1.90 0.22 o -2 7 1 5.83 5.70 0.68 o -1 7 1 7.74 6.54 0.83 o 0 7 1 0.43 0.55 0.11 o 1 7 1 43.05 41.53 4.25 o 2 7 1 0.05 -0.01 0.20 o 3 7 1 5.06 4.75 0.37 o 4 7 1 0.03 0.07 0.14 o -2 -7 2 5.52 6.11 0.14 o -1 -7 2 7.95 9.01 0.18 o 0 -7 2 2.60 2.25 0.15 o 1 -7 2 1.63 1.39 0.10 o 2 -7 2 1.22 1.04 0.11 o -4 -6 2 1.23 1.29 0.21 o -3 -6 2 6.66 5.12 0.15 o -2 -6 2 2.38 2.65 0.14 o -1 -6 2 0.62 0.42 0.15 o 0 -6 2 49.23 50.29 0.69 o 1 -6 2 24.45 23.71 0.42 o 2 -6 2 44.80 44.92 2.13 o 3 -6 2 4.37 3.80 0.15 o 4 -6 2 15.01 14.99 0.21 o -5 -5 2 0.92 0.97 0.10 o -4 -5 2 0.98 1.30 0.12 o -3 -5 2 0.45 0.26 0.25 o -2 -5 2 185.80 181.14 4.05 o -1 -5 2 1.80 1.54 0.14 o 0 -5 2 0.02 0.20 0.16 o 1 -5 2 61.79 64.39 1.78 o 2 -5 2 0.60 0.56 0.16 o 3 -5 2 35.59 36.20 0.51 o 4 -5 2 16.32 17.27 0.25 o 5 -5 2 4.51 4.03 0.13 o -6 -4 2 0.18 0.23 0.10 o -5 -4 2 0.02 0.06 0.22 o -4 -4 2 4.91 4.94 0.17 o -3 -4 2 40.26 37.52 1.20 o -2 -4 2 21.77 24.11 0.34 o -1 -4 2 23.73 24.08 0.50 o 0 -4 2 15.48 16.43 0.37 o 1 -4 2 16.90 19.62 0.62 o 2 -4 2 124.72 125.13 3.86 o 3 -4 2 17.52 17.05 0.43 o 4 -4 2 164.36 164.66 6.17 o 5 -4 2 29.56 29.22 0.41 o 6 -4 2 0.05 0.17 0.14 o -6 -3 2 0.63 0.43 0.13 o -5 -3 2 43.96 42.73 0.88 o -4 -3 2 10.67 9.83 0.36 o -3 -3 2 180.54 180.79 1.38 o -2 -3 2 0.03 -0.09 0.18 o -1 -3 2 32.99 39.05 0.99 o 0 -3 2 0.22 0.30 0.18 o 1 -3 2 0.70 1.08 0.14 o 2 -3 2 5.17 3.97 0.13 o 3 -3 2 78.13 79.67 0.91 o 4 -3 2 16.08 14.86 0.24 o 5 -3 2 26.91 28.34 0.41 o 6 -3 2 19.18 20.01 0.41 o -6 -2 2 9.83 9.84 0.38 o -5 -2 2 3.29 3.52 0.23 o -4 -2 2 1.84 2.28 0.14 o -3 -2 2 24.73 26.97 0.59 o -2 -2 2 176.43 196.17 5.61 o -1 -2 2 111.04 116.14 3.60 o 0 -2 2 265.44 273.69 1.13 o 1 -2 2 689.50 680.85 1.91 o 2 -2 2 35.93 39.06 2.64 o 3 -2 2 647.11 673.12 33.95 o 4 -2 2 2.15 1.33 0.22 o 5 -2 2 14.50 14.39 0.31 o 6 -2 2 30.66 29.08 0.72 o 7 -2 2 17.82 16.80 0.36 o -7 -1 2 2.04 3.05 0.11 o -6 -1 2 0.91 0.24 0.26 o -5 -1 2 96.27 100.12 2.16 o -4 -1 2 136.52 132.76 2.41 o -3 -1 2 183.12 179.08 4.32 o -2 -1 2 286.23 277.78 1.86 o -1 -1 2 515.01 510.60 1.75 o 0 -1 2 30.25 30.17 0.32 o 1 -1 2 0.45 4.96 1.29 o 2 -1 2 434.85 401.85 8.83 o 3 -1 2 220.70 231.08 2.42 o 4 -1 2 24.06 20.36 0.83 o 5 -1 2 0.13 0.07 0.23 o 6 -1 2 1.45 1.44 0.14 o 7 -1 2 2.32 1.84 0.12 o -7 0 2 0.09 0.16 0.15 o -6 0 2 19.66 17.74 0.39 o -5 0 2 0.13 -0.04 0.16 o -4 0 2 9.83 11.66 0.39 o -3 0 2 132.87 137.41 3.36 o -2 0 2 23.26 21.57 0.45 o -1 0 2 9.29 8.42 0.33 o 0 0 2 2250.33 2314.91 26.59 o 1 0 2 370.76 323.49 16.39 o 2 0 2 2439.83 2359.82 75.90 o 3 0 2 16.53 16.16 0.99 o 4 0 2 0.05 0.05 0.29 o 5 0 2 40.64 40.35 1.34 o 6 0 2 14.21 15.56 0.44 o 7 0 2 3.97 5.04 0.35 o -7 1 2 0.66 0.44 0.25 o -6 1 2 25.04 28.77 1.24 o -5 1 2 27.39 23.49 1.23 o -4 1 2 178.51 170.50 7.40 o -3 1 2 158.11 150.87 11.10 o -2 1 2 1007.39 927.84 13.22 o -1 1 2 181.38 166.37 9.66 o 0 1 2 296.68 291.76 4.60 o 1 1 2 155.50 140.72 7.13 o 2 1 2 31.34 30.81 1.59 o 3 1 2 114.39 112.28 3.59 o 4 1 2 1.84 1.88 0.11 o 5 1 2 67.63 64.95 4.41 o 6 1 2 82.56 86.63 4.63 o 7 1 2 0.84 1.67 0.11 o -6 2 2 1.04 1.15 0.12 o -5 2 2 33.00 32.99 1.53 o -4 2 2 1.24 1.44 0.14 o -3 2 2 0.44 0.39 0.13 o -2 2 2 0.61 0.65 0.19 o -1 2 2 450.48 467.30 10.93 o 0 2 2 1958.20 2189.94 11.17 o 1 2 2 116.46 115.27 2.73 o 2 2 2 1034.94 1087.23 41.85 o 3 2 2 370.30 362.73 14.47 o 4 2 2 102.39 105.51 6.63 o 5 2 2 29.42 27.41 1.29 o 6 2 2 0.51 0.37 0.25 o 7 2 2 0.59 0.81 0.11 o -6 3 2 9.82 10.45 0.21 o -5 3 2 62.30 63.03 4.30 o -4 3 2 173.59 162.49 20.16 o -3 3 2 103.98 102.44 11.18 o -2 3 2 33.00 33.40 1.22 o -1 3 2 67.39 77.70 2.43 o 0 3 2 172.65 184.21 4.52 o 1 3 2 3.79 4.95 0.11 o 2 3 2 64.62 74.16 3.45 o 3 3 2 3.14 4.29 0.13 o 4 3 2 2.74 3.87 0.15 o 5 3 2 50.16 46.96 2.34 o 6 3 2 11.72 11.02 0.76 o 7 3 2 6.10 6.36 0.22 o -5 4 2 1.05 0.65 0.11 o -4 4 2 0.22 0.50 0.25 o -3 4 2 175.87 166.03 17.29 o -2 4 2 38.27 37.20 2.78 o -1 4 2 143.71 155.55 6.93 o 0 4 2 238.62 263.89 7.01 o 1 4 2 698.16 762.21 3.48 o 2 4 2 183.34 184.08 8.05 o 3 4 2 55.76 51.01 4.22 o 4 4 2 14.36 14.16 0.79 o 5 4 2 34.84 33.16 1.52 o 6 4 2 11.37 12.02 0.80 o -5 5 2 1.16 1.07 0.15 o -4 5 2 7.20 7.62 0.84 o -3 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