#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012880.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_2012880_Fobs loop_ _publ_author_name 'Sbai, F.' 'Dakir, M.' 'Auhmani, A.' 'El Jamili, H.' 'Akssira, M.' 'Benharref, A.' 'Kenz, A.' 'Pierrot, M.' _publ_section_title ; (1S,3R,8S,9S,10R)-2,2-Dichloro-9,10-epoxy-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecane and (1S,3R,8S,10R)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-9-one ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o518 _journal_page_last o520 _journal_volume 58 _journal_year 2002 _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 109.497 _cell_angle_gamma 90.000 _cell_length_a 8.9550 _cell_length_b 10.6230 _cell_length_c 9.0860 _exptl_crystal_F_000 322.00 _reflns_d_resolution_high 0.8220 _[local]_cod_data_source_file gg1115Vsup3.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound d61' _shelx_refln_list_code 4 _shelx_f_calc_maximum 63.83 _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 3 0 0 87.24 83.44 3.48 o 4 0 0 1.67 1.41 0.11 o 5 0 0 0.49 0.73 0.13 o 6 0 0 41.53 55.59 2.09 o 7 0 0 102.03 113.02 4.35 o 8 0 0 1.20 0.76 0.22 o 9 0 0 20.37 20.65 0.80 o 1 1 0 4074.41 0.04 0.05 o 4 1 0 18.87 27.68 0.86 o 5 1 0 50.67 52.46 1.29 o 6 1 0 50.71 51.50 1.18 o 7 1 0 224.69 232.38 5.13 o 8 1 0 66.00 62.42 1.51 o 9 1 0 4.06 3.07 0.22 o 10 1 0 6.61 5.70 0.50 o 1 2 0 199.16 206.30 5.52 o 6 2 0 233.08 233.64 6.48 o 7 2 0 110.15 113.97 2.69 o 8 2 0 56.05 58.33 1.54 o 9 2 0 1.91 1.73 0.17 o 10 2 0 0.95 0.24 0.27 o 1 3 0 24.38 36.63 0.94 o 2 3 0 54.07 53.05 1.22 o 3 3 0 11.96 19.31 0.45 o 4 3 0 28.26 36.90 0.78 o 5 3 0 312.86 313.90 11.68 o 6 3 0 151.48 154.85 3.58 o 7 3 0 57.39 68.84 1.82 o 8 3 0 15.32 16.05 0.52 o 9 3 0 4.59 6.21 0.26 o 1 4 0 564.10 505.87 16.84 o 3 4 0 387.37 347.60 7.22 o 4 4 0 224.92 239.77 4.64 o 5 4 0 223.63 219.92 4.72 o 6 4 0 135.60 149.39 3.08 o 7 4 0 80.25 79.68 2.13 o 8 4 0 2.00 2.56 0.21 o 9 4 0 0.64 0.11 0.14 o 3 5 0 172.03 191.92 3.94 o 4 5 0 112.78 120.59 2.23 o 5 5 0 51.31 48.67 0.95 o 6 5 0 11.43 13.91 0.39 o 7 5 0 8.10 8.05 0.32 o 8 5 0 13.23 13.08 0.55 o 9 5 0 9.52 9.59 0.39 o 1 6 0 507.02 546.87 15.85 o 2 6 0 290.97 341.75 7.81 o 3 6 0 85.71 87.78 1.70 o 4 6 0 124.47 139.40 2.56 o 5 6 0 18.25 19.97 0.46 o 6 6 0 4.88 4.71 0.24 o 7 6 0 15.58 12.92 0.44 o 8 6 0 26.56 25.63 0.82 o 1 7 0 68.45 75.72 1.51 o 2 7 0 127.92 117.30 2.13 o 3 7 0 155.85 148.89 2.74 o 4 7 0 49.33 46.23 0.96 o 5 7 0 110.95 118.09 2.36 o 6 7 0 107.96 116.01 2.52 o 7 7 0 29.94 30.27 0.85 o 8 7 0 5.96 4.20 0.26 o 0 8 0 86.45 88.32 2.40 o 1 8 0 50.37 51.55 1.02 o 2 8 0 46.03 53.60 1.02 o 3 8 0 112.96 112.14 2.25 o 4 8 0 116.99 108.36 2.35 o 5 8 0 61.61 55.34 1.20 o 6 8 0 1.59 1.11 0.25 o 7 8 0 7.44 9.09 0.39 o 1 9 0 24.05 23.89 0.57 o 2 9 0 49.59 50.84 1.05 o 3 9 0 5.59 6.62 0.28 o 4 9 0 2.46 2.93 0.23 o 5 9 0 7.82 7.76 0.34 o 6 9 0 5.06 4.62 0.26 o 7 9 0 0.69 0.81 0.23 o 0 10 0 120.68 132.64 3.75 o 1 10 0 104.92 111.05 2.11 o 2 10 0 7.08 6.31 0.31 o 3 10 0 1.06 0.76 0.27 o 4 10 0 4.52 4.35 0.28 o 5 10 0 0.08 -0.12 0.22 o 6 10 0 0.49 0.94 0.28 o 1 11 0 28.11 26.56 0.74 o 2 11 0 55.63 57.10 1.27 o 3 11 0 31.99 32.30 0.87 o 4 11 0 19.54 19.93 0.56 o 0 12 0 13.99 15.84 0.76 o 1 12 0 4.11 4.79 0.30 o 2 12 0 4.18 4.03 0.34 o -9 0 1 9.23 9.38 0.40 o -8 0 1 1.54 2.09 0.21 o -7 0 1 143.63 142.47 6.46 o -6 0 1 240.35 235.69 10.95 o -5 0 1 15.92 20.08 0.82 o -4 0 1 0.78 0.58 0.07 o -2 0 1 9.35 31.97 23.65 o 5 0 1 55.85 58.43 2.36 o 6 0 1 26.35 25.68 0.96 o 7 0 1 175.66 171.92 6.61 o 8 0 1 2.51 2.85 0.31 o 9 0 1 9.07 10.30 0.51 o -10 1 1 4.24 5.81 0.41 o -9 1 1 15.03 15.51 0.50 o -8 1 1 76.08 74.34 1.87 o -7 1 1 6.71 10.69 0.28 o -6 1 1 90.41 89.37 2.12 o -5 1 1 79.16 81.50 2.12 o -1 1 1 411.19 9.89 2.58 o 0 1 1 2254.02 3.35 1.64 o 3 1 1 747.95 870.62 41.68 o 4 1 1 338.41 337.39 13.13 o 5 1 1 67.80 83.16 2.31 o 6 1 1 108.38 114.36 2.61 o 7 1 1 15.81 19.64 0.52 o 8 1 1 35.94 36.56 1.05 o 9 1 1 1.84 2.87 0.23 o -10 2 1 2.24 2.19 0.30 o -9 2 1 17.11 16.82 0.52 o -8 2 1 10.86 11.21 0.29 o -7 2 1 62.67 56.79 1.34 o -6 2 1 4.08 4.37 0.17 o -5 2 1 73.72 63.62 1.59 o 1 2 1 324.62 296.44 8.92 o 2 2 1 14.28 29.03 0.70 o 3 2 1 48.09 45.00 1.03 o 4 2 1 72.86 61.83 1.60 o 5 2 1 158.07 160.29 3.70 o 6 2 1 123.30 121.69 2.90 o 7 2 1 102.06 96.55 2.14 o 8 2 1 3.09 2.70 0.20 o 9 2 1 1.51 2.23 0.19 o -10 3 1 1.55 2.19 0.28 o -9 3 1 1.85 2.56 0.15 o -8 3 1 4.94 4.06 0.18 o -7 3 1 22.15 20.76 0.60 o -6 3 1 75.74 77.54 1.58 o -5 3 1 238.70 222.73 5.21 o -4 3 1 29.80 43.41 0.96 o 0 3 1 596.58 555.83 25.37 o 1 3 1 281.25 271.23 6.48 o 2 3 1 113.21 101.76 2.51 o 3 3 1 313.53 264.08 5.80 o 4 3 1 89.35 94.63 1.94 o 5 3 1 33.85 34.33 0.90 o 6 3 1 65.13 64.64 1.50 o 7 3 1 53.19 59.31 1.48 o 8 3 1 38.06 36.79 1.25 o 9 3 1 3.04 3.34 0.24 o -10 4 1 0.93 0.87 0.27 o -9 4 1 30.23 31.45 1.09 o -8 4 1 10.37 11.16 0.46 o -7 4 1 109.43 104.10 2.32 o -6 4 1 10.73 15.60 0.41 o -5 4 1 55.43 56.45 1.11 o -4 4 1 79.13 71.92 1.47 o -3 4 1 20.06 16.96 0.45 o -1 4 1 291.28 262.64 6.43 o 3 4 1 49.91 53.94 1.08 o 4 4 1 58.75 61.31 1.30 o 5 4 1 236.61 221.72 4.78 o 6 4 1 3.15 3.17 0.22 o 7 4 1 22.40 22.36 0.81 o 8 4 1 5.21 6.27 0.33 o 9 4 1 0.33 0.67 0.19 o -9 5 1 7.79 5.79 0.26 o -8 5 1 12.14 12.65 0.42 o -7 5 1 1.62 1.35 0.15 o -6 5 1 198.57 194.25 3.75 o -5 5 1 89.63 92.45 1.76 o -4 5 1 22.55 25.37 0.53 o -3 5 1 97.77 108.17 2.27 o -2 5 1 256.11 254.60 5.35 o -1 5 1 254.27 271.15 6.00 o 0 5 1 396.12 419.53 11.15 o 1 5 1 58.38 55.99 1.15 o 2 5 1 275.22 271.02 5.24 o 3 5 1 473.52 449.68 9.84 o 4 5 1 132.61 132.41 2.56 o 5 5 1 55.57 55.90 1.16 o 6 5 1 33.22 33.84 0.83 o 7 5 1 11.67 12.37 0.59 o 8 5 1 9.10 9.23 0.49 o 9 5 1 0.98 0.57 0.22 o -9 6 1 15.57 14.56 0.92 o -8 6 1 23.48 22.99 0.74 o -7 6 1 61.58 63.00 1.72 o -6 6 1 159.96 175.38 3.32 o -5 6 1 7.33 8.29 0.26 o -4 6 1 83.46 83.10 1.56 o -3 6 1 259.18 242.51 4.43 o -2 6 1 68.22 57.26 1.19 o -1 6 1 319.64 324.44 6.78 o 0 6 1 435.10 497.60 13.72 o 1 6 1 267.13 241.13 4.82 o 2 6 1 161.28 165.81 3.19 o 3 6 1 148.14 146.33 2.70 o 4 6 1 104.79 111.18 2.11 o 5 6 1 6.72 5.63 0.28 o 6 6 1 25.30 26.75 0.68 o 7 6 1 12.11 12.00 0.45 o 8 6 1 11.18 10.74 0.45 o -8 7 1 19.70 19.04 0.64 o -7 7 1 8.33 7.69 0.30 o -6 7 1 7.00 8.91 0.33 o -5 7 1 63.40 56.50 1.13 o -4 7 1 243.44 264.13 5.00 o -3 7 1 9.91 12.21 0.34 o -2 7 1 127.02 132.06 2.49 o -1 7 1 123.24 117.35 2.21 o 0 7 1 64.41 70.00 1.30 o 1 7 1 102.83 114.11 2.17 o 2 7 1 205.67 219.05 4.14 o 3 7 1 98.33 107.02 2.05 o 4 7 1 4.74 4.90 0.24 o 5 7 1 16.10 14.89 0.45 o 6 7 1 34.91 35.23 0.88 o 7 7 1 17.55 17.72 0.55 o 8 7 1 4.72 2.20 0.25 o -8 8 1 7.78 8.48 0.37 o -7 8 1 0.65 0.29 0.20 o -6 8 1 11.55 14.12 0.42 o -5 8 1 11.83 10.91 0.35 o -4 8 1 279.77 292.99 6.21 o -2 8 1 268.05 280.67 5.82 o -1 8 1 89.07 93.65 1.70 o 0 8 1 9.14 8.03 0.29 o 1 8 1 76.35 79.80 1.50 o 2 8 1 14.90 13.74 0.38 o 3 8 1 81.16 89.98 1.75 o 4 8 1 76.01 81.54 1.64 o 5 8 1 104.99 106.97 2.29 o 6 8 1 26.15 28.75 0.87 o 7 8 1 3.07 3.80 0.34 o -7 9 1 2.34 2.41 0.23 o -6 9 1 32.55 31.21 0.82 o -5 9 1 32.33 29.74 0.75 o -4 9 1 17.72 15.45 0.43 o -3 9 1 23.34 26.26 0.63 o -2 9 1 8.08 6.22 0.25 o -1 9 1 110.52 115.40 2.28 o 0 9 1 47.55 51.07 1.20 o 1 9 1 13.12 15.45 0.43 o 2 9 1 2.26 1.94 0.20 o 3 9 1 47.44 52.45 1.26 o 4 9 1 32.18 32.15 0.78 o 5 9 1 11.95 11.08 0.42 o 6 9 1 12.17 11.83 0.42 o -6 10 1 13.29 15.82 0.51 o -5 10 1 19.17 17.86 0.51 o -4 10 1 12.35 11.70 0.41 o -3 10 1 7.29 7.27 0.30 o -2 10 1 29.97 31.71 0.70 o -1 10 1 56.52 64.17 1.32 o 0 10 1 48.01 44.65 0.93 o 1 10 1 242.74 250.04 5.37 o 2 10 1 127.64 129.27 2.60 o 3 10 1 11.85 12.48 0.41 o 4 10 1 9.40 9.11 0.37 o 5 10 1 4.12 3.01 0.34 o -5 11 1 18.90 17.25 0.54 o -4 11 1 54.71 52.32 1.28 o -3 11 1 5.09 4.31 0.30 o -2 11 1 63.75 64.01 1.37 o -1 11 1 55.05 60.17 1.22 o 0 11 1 38.26 35.21 0.83 o 1 11 1 10.71 10.93 0.43 o 2 11 1 58.46 62.12 1.37 o 3 11 1 24.21 20.39 0.60 o 4 11 1 6.84 6.16 0.35 o -2 12 1 43.35 39.60 0.96 o -1 12 1 21.81 23.68 0.64 o 0 12 1 52.13 57.44 1.25 o 1 12 1 38.38 41.69 1.03 o 2 12 1 3.48 2.22 0.35 o -9 0 2 4.20 6.05 0.25 o -8 0 2 19.88 19.50 0.70 o 4 0 2 169.81 148.34 9.12 o 5 0 2 19.62 23.04 1.04 o 6 0 2 52.97 65.66 2.70 o 7 0 2 5.80 6.95 0.43 o 8 0 2 14.63 15.26 0.77 o 9 0 2 0.25 0.17 0.32 o -10 1 2 0.98 0.40 0.19 o -9 1 2 24.20 23.21 0.87 o -8 1 2 95.93 100.15 4.34 o -7 1 2 112.08 127.52 8.73 o -6 1 2 23.58 35.46 1.51 o -5 1 2 85.82 87.63 2.85 o -2 1 2 241.08 235.88 8.07 o 1 1 2 396.68 309.69 13.20 o 2 1 2 85.41 74.56 1.74 o 4 1 2 213.48 219.03 6.10 o 5 1 2 97.30 97.55 2.76 o 6 1 2 10.32 9.35 0.35 o 7 1 2 12.14 15.64 0.60 o 8 1 2 17.98 20.55 0.74 o 9 1 2 2.98 3.11 0.25 o -10 2 2 29.93 28.79 1.35 o -9 2 2 26.57 31.57 1.24 o -8 2 2 0.66 0.56 0.16 o -7 2 2 68.71 76.14 3.62 o -6 2 2 107.01 114.03 3.25 o -5 2 2 273.38 282.38 9.63 o -4 2 2 308.71 326.52 11.11 o 1 2 2 646.22 689.86 23.62 o 2 2 2 577.76 474.69 15.87 o 3 2 2 136.12 150.24 3.66 o 4 2 2 58.29 55.04 1.31 o 5 2 2 0.59 1.84 0.18 o 6 2 2 0.34 0.30 0.14 o 7 2 2 20.46 21.66 0.75 o 8 2 2 3.51 2.99 0.24 o 9 2 2 12.43 12.34 0.49 o -10 3 2 0.86 0.79 0.22 o -9 3 2 5.15 4.20 0.36 o -8 3 2 13.46 14.10 0.72 o -7 3 2 12.63 11.85 0.29 o -6 3 2 11.44 11.59 0.36 o -5 3 2 75.84 77.05 1.90 o -4 3 2 151.05 199.25 4.53 o -2 3 2 232.31 242.54 6.82 o 0 3 2 454.21 426.42 10.54 o 1 3 2 779.85 805.57 40.23 o 2 3 2 82.25 75.89 1.62 o 3 3 2 277.66 268.65 6.00 o 4 3 2 72.63 72.01 1.71 o 5 3 2 132.95 142.03 3.11 o 6 3 2 19.41 18.89 0.54 o 7 3 2 21.01 22.27 0.70 o 8 3 2 11.55 11.02 0.42 o 9 3 2 0.29 0.17 0.17 o -10 4 2 4.34 3.79 0.39 o -9 4 2 1.71 1.08 0.27 o -8 4 2 47.25 44.16 0.97 o -7 4 2 135.26 141.70 3.04 o -6 4 2 161.89 155.06 3.33 o -5 4 2 292.43 305.86 6.91 o -4 4 2 95.52 99.20 2.10 o -1 4 2 8.29 15.85 0.39 o 0 4 2 985.62 927.63 37.87 o 1 4 2 87.97 93.29 2.09 o 2 4 2 315.76 281.34 5.83 o 3 4 2 4.49 7.23 0.24 o 4 4 2 102.03 102.05 2.03 o 5 4 2 216.15 233.81 6.39 o 6 4 2 55.91 56.74 1.61 o 7 4 2 34.59 35.36 1.07 o 8 4 2 3.36 3.60 0.30 o -9 5 2 31.44 34.48 1.28 o -8 5 2 24.89 26.08 0.82 o -7 5 2 15.01 14.17 0.46 o -6 5 2 14.41 13.77 0.34 o -5 5 2 148.53 140.18 2.71 o -4 5 2 331.34 338.66 7.78 o -3 5 2 56.67 63.29 1.39 o -2 5 2 37.08 26.92 0.59 o -1 5 2 212.03 239.86 5.17 o 0 5 2 67.45 64.30 1.39 o 1 5 2 156.32 149.82 3.10 o 2 5 2 22.27 29.78 0.62 o 3 5 2 134.76 131.23 2.41 o 4 5 2 448.09 463.05 20.34 o 5 5 2 224.39 243.33 6.04 o 6 5 2 8.78 9.57 0.46 o 7 5 2 0.49 0.98 0.20 o 8 5 2 0.71 0.74 0.22 o -9 6 2 7.50 7.39 0.39 o -8 6 2 64.35 64.59 1.90 o -7 6 2 125.40 127.85 2.66 o -6 6 2 248.68 254.09 4.88 o -5 6 2 103.46 116.31 2.20 o -4 6 2 12.89 13.03 0.34 o -3 6 2 269.39 289.03 5.38 o -2 6 2 135.20 132.32 2.81 o -1 6 2 3.87 1.88 0.16 o 0 6 2 212.29 208.80 4.18 o 1 6 2 377.54 375.78 6.97 o 2 6 2 282.28 282.02 5.14 o 3 6 2 74.46 67.59 1.25 o 4 6 2 106.82 105.36 2.05 o 5 6 2 0.82 1.78 0.20 o 6 6 2 28.96 32.03 0.97 o 7 6 2 0.69 0.79 0.21 o 8 6 2 3.27 1.92 0.27 o -8 7 2 18.12 17.68 0.53 o -7 7 2 11.00 11.11 0.34 o -6 7 2 1.89 2.50 0.18 o -5 7 2 41.44 43.21 0.92 o -4 7 2 208.12 219.99 3.92 o -3 7 2 55.75 68.67 1.31 o -2 7 2 36.32 36.32 0.75 o -1 7 2 478.84 485.71 17.18 o 1 7 2 385.71 404.46 14.47 o 2 7 2 50.58 49.29 1.05 o 3 7 2 115.53 117.52 2.17 o 4 7 2 18.71 21.52 0.52 o 5 7 2 6.06 7.14 0.31 o 6 7 2 10.00 10.56 0.40 o 7 7 2 7.82 5.97 0.39 o -8 8 2 5.67 5.35 0.31 o -7 8 2 14.12 12.05 0.41 o -6 8 2 13.39 13.96 0.48 o -5 8 2 0.90 0.84 0.18 o -4 8 2 6.78 8.71 0.30 o -3 8 2 250.32 256.20 4.58 o 0 8 2 46.24 48.80 0.93 o 1 8 2 13.33 11.10 0.35 o 2 8 2 32.76 34.17 0.76 o 3 8 2 33.34 35.44 0.80 o 4 8 2 31.18 27.48 0.83 o 5 8 2 14.63 16.10 0.49 o 6 8 2 0.35 -0.03 0.25 o -7 9 2 14.31 15.21 0.47 o -6 9 2 2.43 2.50 0.26 o -5 9 2 44.46 42.81 1.02 o -4 9 2 4.10 3.45 0.27 o -3 9 2 3.88 4.65 0.26 o -2 9 2 18.46 17.65 0.46 o -1 9 2 36.14 36.36 0.78 o 0 9 2 78.94 82.68 1.59 o 1 9 2 11.84 12.41 0.40 o 2 9 2 13.19 14.44 0.46 o 3 9 2 5.90 7.30 0.36 o 4 9 2 61.48 64.99 1.40 o 5 9 2 18.07 18.86 0.59 o 6 9 2 18.55 18.71 0.61 o -6 10 2 30.97 32.29 0.82 o -5 10 2 31.65 31.98 0.84 o -4 10 2 10.37 10.91 0.36 o -3 10 2 9.74 10.82 0.36 o -2 10 2 21.46 20.67 0.57 o -1 10 2 47.82 55.68 1.12 o 0 10 2 30.15 30.79 0.73 o 1 10 2 42.29 44.26 0.93 o 2 10 2 37.76 35.94 0.88 o 3 10 2 25.50 26.47 0.69 o 4 10 2 3.08 3.17 0.31 o 5 10 2 4.08 3.07 0.33 o -5 11 2 6.25 6.88 0.36 o -4 11 2 46.72 51.03 1.22 o -3 11 2 25.42 23.79 0.64 o -2 11 2 0.03 -0.36 0.24 o -1 11 2 35.52 35.81 0.83 o 0 11 2 41.44 40.25 0.94 o 1 11 2 14.45 14.81 0.48 o 2 11 2 15.22 16.35 0.54 o 3 11 2 55.24 58.68 1.38 o -2 12 2 68.04 70.34 1.48 o -1 12 2 33.81 34.08 0.83 o 0 12 2 2.52 2.43 0.29 o 1 12 2 37.28 39.65 0.95 o -3 0 3 76.76 80.24 3.43 o -2 0 3 492.45 479.16 29.51 o 0 0 3 104.42 77.63 3.78 o 1 0 3 168.97 125.19 6.62 o 2 0 3 26.39 16.26 1.19 o 3 0 3 1.71 0.83 0.23 o 4 0 3 25.31 30.90 2.56 o 5 0 3 9.65 12.67 0.78 o 6 0 3 2.32 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