#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230269.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_2230269_Fobs loop_ _publ_author_name 'Tebbaa, Mohamed' 'Benharref, Ahmed' 'Berraho, Moha' 'Avignant, Daniel' 'Oudahmane, Abdelghani' 'Akssira, Mohamed' _publ_section_title ; 1-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)-3-(4-methylphenyl)prop-2-en-1-one ; _journal_coeditor_code CV5077 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1381 _journal_volume 67 _journal_year 2011 _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 95.557 _cell_angle_gamma 90.000 _cell_length_a 7.1577 _cell_length_b 10.3456 _cell_length_c 12.3663 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file cv5077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' berratm56_1_0m in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.17 _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 2 0 0 737.55 769.57 12.74 o 3 0 0 24.96 23.99 0.49 o 4 0 0 1.33 1.15 0.20 o 5 0 0 91.29 92.92 2.33 o 6 0 0 29.79 29.18 1.01 o 7 0 0 6.49 4.47 0.49 o 8 0 0 0.53 -0.39 0.39 o 2 1 0 38.84 36.13 0.40 o 3 1 0 363.85 372.12 5.77 o 4 1 0 18.10 17.62 0.43 o 5 1 0 6.31 5.73 0.27 o 6 1 0 255.28 250.28 4.14 o 7 1 0 12.79 10.30 0.47 o 8 1 0 3.65 3.12 0.34 o 0 2 0 3532.25 2260.25 51.43 o 1 2 0 258.06 239.01 5.64 o 2 2 0 31.68 29.76 0.31 o 3 2 0 198.32 204.36 2.09 o 4 2 0 11.98 12.76 0.79 o 5 2 0 0.81 1.01 0.17 o 6 2 0 10.38 8.65 0.38 o 7 2 0 22.02 19.29 1.39 o 8 2 0 0.37 0.27 0.27 o 1 3 0 174.46 183.31 1.47 o 2 3 0 66.43 71.76 0.57 o 3 3 0 431.11 478.55 4.80 o 4 3 0 18.42 19.93 0.37 o 5 3 0 5.78 5.35 0.29 o 6 3 0 6.40 6.54 0.36 o 7 3 0 16.34 18.05 0.56 o 8 3 0 1.05 0.88 0.27 o 0 4 0 230.72 238.14 3.26 o 1 4 0 67.71 69.77 0.61 o 2 4 0 52.30 53.62 0.47 o 3 4 0 364.19 403.57 3.49 o 4 4 0 24.92 28.03 0.36 o 5 4 0 42.65 37.65 0.61 o 6 4 0 13.92 13.23 0.43 o 7 4 0 6.86 6.86 0.56 o 8 4 0 1.06 1.09 0.27 o 1 5 0 120.33 118.27 1.15 o 2 5 0 117.23 122.33 1.29 o 3 5 0 80.69 81.54 0.76 o 4 5 0 251.79 241.87 2.16 o 5 5 0 14.01 14.02 0.31 o 6 5 0 17.86 17.34 0.31 o 7 5 0 28.54 30.24 0.46 o 8 5 0 2.57 3.63 0.48 o 0 6 0 75.88 81.18 1.48 o 1 6 0 136.82 139.64 1.36 o 2 6 0 142.87 135.71 1.43 o 3 6 0 5.59 4.93 0.15 o 4 6 0 142.49 136.16 1.26 o 5 6 0 5.37 3.88 0.17 o 6 6 0 0.09 -0.01 0.15 o 7 6 0 12.15 13.50 0.39 o 1 7 0 94.17 93.08 0.94 o 2 7 0 23.44 25.75 0.31 o 3 7 0 1.05 0.09 0.16 o 4 7 0 27.00 26.54 0.41 o 5 7 0 21.49 18.57 0.33 o 6 7 0 3.65 3.10 0.19 o 7 7 0 0.77 0.56 0.18 o 0 8 0 13.00 14.19 0.46 o 1 8 0 6.99 5.20 0.14 o 2 8 0 47.52 47.60 0.68 o 3 8 0 24.08 22.85 0.40 o 4 8 0 35.30 35.44 0.57 o 5 8 0 11.98 11.89 0.45 o 6 8 0 2.19 1.48 0.24 o 1 9 0 5.47 5.13 0.28 o 2 9 0 149.39 146.91 1.81 o 3 9 0 1.94 1.49 0.21 o 4 9 0 13.98 13.63 0.42 o 5 9 0 1.02 1.25 0.25 o 6 9 0 2.91 3.53 0.30 o 0 10 0 1.52 0.84 0.29 o 1 10 0 85.66 81.85 1.03 o 2 10 0 85.70 87.96 1.40 o 3 10 0 2.60 2.15 0.34 o 4 10 0 19.37 19.36 1.29 o 5 10 0 15.12 18.20 0.68 o 1 11 0 1.10 1.33 0.26 o 2 11 0 36.13 37.95 0.97 o 3 11 0 7.61 7.86 0.52 o 4 11 0 5.36 6.61 0.46 o 0 12 0 8.48 8.95 0.67 o 1 12 0 1.97 2.36 0.29 o 2 12 0 0.33 0.58 0.34 o 3 12 0 2.59 3.10 0.39 o -8 0 1 32.51 35.25 1.27 o -7 0 1 152.92 149.23 3.70 o -6 0 1 35.41 34.63 1.10 o -5 0 1 60.05 57.54 1.55 o -4 0 1 107.30 112.26 2.70 o -3 0 1 26.72 28.62 0.55 o -2 0 1 761.57 835.11 9.36 o -1 0 1 1044.00 617.44 17.02 o 1 0 1 180.84 125.00 2.85 o 2 0 1 277.63 295.38 8.68 o 3 0 1 250.10 248.58 5.66 o 4 0 1 98.66 78.30 1.94 o 5 0 1 75.65 75.37 1.94 o 6 0 1 18.44 18.84 0.81 o 7 0 1 42.91 41.70 1.32 o 8 0 1 1.01 -0.38 0.38 o -8 1 1 11.19 11.53 0.55 o -7 1 1 1.13 1.43 0.29 o -6 1 1 59.87 60.32 1.18 o -5 1 1 15.84 15.77 0.44 o -4 1 1 112.75 106.28 1.81 o -3 1 1 167.29 172.80 2.16 o -2 1 1 351.20 361.59 3.07 o -1 1 1 369.32 247.97 4.74 o 1 1 1 760.04 638.42 24.50 o 2 1 1 63.78 62.41 0.88 o 3 1 1 483.69 532.48 9.09 o 4 1 1 26.63 28.24 0.60 o 5 1 1 51.85 49.08 1.53 o 6 1 1 188.68 181.47 3.07 o 7 1 1 10.74 10.14 0.74 o 8 1 1 1.68 0.72 0.28 o -8 2 1 6.36 6.82 0.43 o -7 2 1 13.93 12.83 0.50 o -6 2 1 24.85 24.62 0.62 o -5 2 1 31.68 30.49 1.61 o -4 2 1 77.55 82.51 1.17 o -3 2 1 423.73 440.77 4.42 o -2 2 1 135.58 152.65 1.17 o -1 2 1 1494.60 1581.38 20.79 o 0 2 1 4923.35 5712.17 96.02 o 1 2 1 186.94 174.11 1.44 o 2 2 1 488.25 511.24 4.41 o 3 2 1 255.60 265.05 4.07 o 4 2 1 37.56 38.10 0.74 o 5 2 1 36.20 37.03 0.77 o 6 2 1 152.25 147.49 2.54 o 7 2 1 12.26 11.63 0.47 o 8 2 1 0.30 -0.24 0.24 o -8 3 1 4.14 4.47 0.35 o -7 3 1 3.85 4.26 0.30 o -6 3 1 6.84 5.54 0.32 o -5 3 1 41.64 43.73 0.97 o -4 3 1 244.61 238.27 2.72 o -3 3 1 315.04 346.59 3.00 o -2 3 1 232.41 244.18 1.87 o -1 3 1 212.16 216.19 1.71 o 0 3 1 526.99 526.81 4.75 o 1 3 1 450.44 455.19 3.57 o 2 3 1 103.49 101.50 0.80 o 3 3 1 14.69 18.00 0.36 o 4 3 1 59.32 59.07 0.86 o 5 3 1 18.93 17.29 0.77 o 6 3 1 105.12 106.06 1.88 o 7 3 1 7.81 7.46 0.55 o 8 3 1 2.54 2.69 0.52 o -8 4 1 2.06 2.19 0.29 o -7 4 1 15.20 13.68 0.75 o -6 4 1 5.89 5.04 0.31 o -5 4 1 93.93 95.64 1.17 o -4 4 1 70.75 71.90 0.73 o -3 4 1 160.82 167.97 1.60 o -2 4 1 254.66 265.60 2.29 o -1 4 1 259.14 266.75 2.37 o 0 4 1 93.41 97.17 0.92 o 1 4 1 32.30 33.72 0.36 o 2 4 1 128.70 128.39 1.07 o 3 4 1 296.33 283.02 2.69 o 4 4 1 72.10 68.05 0.70 o 5 4 1 9.35 7.49 0.30 o 6 4 1 84.00 81.81 1.10 o 7 4 1 14.14 14.17 0.40 o 8 4 1 7.56 8.36 0.34 o -8 5 1 4.02 4.33 0.25 o -7 5 1 14.40 16.37 0.37 o -6 5 1 1.36 1.33 0.15 o -5 5 1 110.24 107.46 1.07 o -4 5 1 260.81 254.27 2.40 o -3 5 1 108.82 111.14 1.08 o -2 5 1 30.34 26.78 0.30 o -1 5 1 278.14 315.97 3.30 o 0 5 1 15.03 16.35 0.25 o 1 5 1 212.93 238.25 2.30 o 2 5 1 265.39 300.44 3.38 o 3 5 1 21.95 24.70 0.28 o 4 5 1 74.49 69.60 0.81 o 5 5 1 19.42 20.02 0.27 o 6 5 1 11.16 9.67 0.26 o 7 5 1 6.75 6.58 0.26 o 8 5 1 1.65 1.83 0.25 o -7 6 1 0.23 0.07 0.17 o -6 6 1 18.55 16.37 0.37 o -5 6 1 25.28 26.65 0.41 o -4 6 1 49.48 48.78 0.50 o -3 6 1 99.00 102.59 1.15 o -2 6 1 7.56 6.46 0.13 o -1 6 1 285.61 291.37 3.06 o 0 6 1 24.27 22.03 0.32 o 1 6 1 11.15 12.64 0.70 o 2 6 1 47.23 43.36 0.46 o 3 6 1 97.20 98.69 1.22 o 4 6 1 235.65 230.27 2.24 o 5 6 1 30.28 27.56 0.42 o 6 6 1 6.08 5.76 0.25 o 7 6 1 1.12 1.11 0.26 o -7 7 1 11.42 11.93 0.34 o -6 7 1 1.25 0.78 0.15 o -5 7 1 47.77 48.51 0.57 o -4 7 1 7.93 7.23 0.21 o -3 7 1 21.72 20.60 0.35 o -2 7 1 70.88 68.17 0.76 o -1 7 1 44.93 43.73 0.54 o 0 7 1 47.14 46.37 0.76 o 1 7 1 0.40 0.76 0.06 o 2 7 1 54.49 49.16 0.52 o 3 7 1 36.49 32.74 0.58 o 4 7 1 214.88 216.67 3.01 o 5 7 1 20.33 17.59 0.32 o 6 7 1 0.17 0.14 0.15 o 7 7 1 4.02 4.55 0.24 o -7 8 1 1.59 2.42 0.44 o -6 8 1 0.92 0.21 0.22 o -5 8 1 2.07 2.38 0.17 o -4 8 1 7.72 7.29 0.26 o -3 8 1 13.06 13.79 0.29 o -2 8 1 65.12 64.26 0.72 o -1 8 1 47.24 42.81 0.55 o 0 8 1 17.51 16.85 0.36 o 1 8 1 38.37 35.20 0.41 o 2 8 1 77.77 74.75 0.77 o 3 8 1 2.65 1.86 0.21 o 4 8 1 70.15 69.84 1.12 o 5 8 1 7.47 7.94 0.36 o 6 8 1 1.94 2.09 0.31 o -6 9 1 4.82 4.37 0.63 o -5 9 1 10.46 10.93 0.57 o -4 9 1 10.49 10.99 0.51 o -3 9 1 18.05 16.84 0.60 o -2 9 1 45.02 42.94 0.74 o -1 9 1 4.18 3.60 0.15 o 0 9 1 27.34 26.36 0.49 o 1 9 1 9.01 8.15 0.23 o 2 9 1 70.74 66.52 0.84 o 3 9 1 2.65 2.45 0.22 o 4 9 1 20.77 22.12 0.54 o 5 9 1 7.32 9.82 0.40 o 6 9 1 1.15 1.30 0.26 o -5 10 1 11.18 12.27 0.59 o -4 10 1 2.61 2.68 0.59 o -3 10 1 15.75 16.48 0.62 o -2 10 1 12.93 13.29 0.58 o -1 10 1 25.24 25.30 0.60 o 0 10 1 15.23 12.94 0.37 o 1 10 1 70.83 69.53 1.00 o 2 10 1 19.35 19.55 0.44 o 3 10 1 14.26 13.64 0.57 o 4 10 1 2.83 2.62 0.34 o 5 10 1 0.47 1.27 0.34 o -4 11 1 3.39 3.56 0.40 o -3 11 1 3.29 3.40 0.38 o -2 11 1 22.69 22.60 0.72 o -1 11 1 3.56 2.94 0.25 o 0 11 1 1.46 1.59 0.36 o 1 11 1 4.37 4.12 0.34 o 2 11 1 3.15 3.42 0.30 o 3 11 1 2.85 3.11 0.36 o 4 11 1 2.66 3.71 0.40 o -3 12 1 5.09 5.23 0.45 o -2 12 1 0.43 0.49 0.33 o -1 12 1 4.08 3.96 0.35 o 0 12 1 4.49 4.62 0.39 o 1 12 1 13.31 13.51 0.50 o 2 12 1 2.51 1.70 0.37 o 3 12 1 1.27 0.80 0.34 o -8 0 2 35.42 41.04 1.41 o -7 0 2 141.26 152.32 3.79 o -6 0 2 22.83 20.75 0.81 o -5 0 2 0.02 0.19 0.21 o -4 0 2 14.01 12.16 0.64 o -3 0 2 345.98 363.58 5.81 o -2 0 2 176.90 171.00 1.95 o 0 0 2 6.44 5.11 0.16 o 1 0 2 993.07 1009.38 46.15 o 2 0 2 686.40 742.92 10.33 o 3 0 2 9.55 10.44 0.40 o 4 0 2 121.31 104.61 2.53 o 5 0 2 61.11 54.51 1.47 o 6 0 2 10.91 9.90 0.57 o 7 0 2 1.85 0.48 0.37 o 8 0 2 0.00 -0.54 0.64 o -8 1 2 19.57 21.46 0.88 o -7 1 2 37.32 37.57 0.89 o -6 1 2 3.00 2.09 0.24 o -5 1 2 29.16 27.18 0.62 o -4 1 2 62.51 57.16 0.86 o -3 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1328.64 10.75 o 3 3 2 60.32 63.48 0.65 o 4 3 2 72.33 69.84 1.00 o 5 3 2 2.54 1.96 0.20 o 6 3 2 29.82 25.36 0.47 o 7 3 2 11.61 11.70 0.34 o 8 3 2 2.22 1.97 0.23 o -8 4 2 2.49 3.09 0.76 o -7 4 2 4.93 5.05 0.27 o -6 4 2 5.34 4.93 0.24 o -5 4 2 21.16 19.46 0.31 o -4 4 2 23.06 20.77 0.27 o -3 4 2 7.70 9.08 0.13 o -2 4 2 84.35 99.98 0.80 o -1 4 2 270.68 298.10 2.11 o 0 4 2 130.15 145.10 1.52 o 1 4 2 324.08 337.90 2.82 o 2 4 2 836.89 970.60 9.70 o 3 4 2 52.78 59.40 0.64 o 4 4 2 6.19 6.18 0.14 o 5 4 2 2.69 3.83 0.16 o 6 4 2 13.64 11.18 0.30 o 7 4 2 5.91 5.96 0.29 o 8 4 2 2.17 2.48 0.33 o -8 5 2 4.39 4.32 0.27 o -7 5 2 2.32 2.31 0.19 o -6 5 2 22.19 21.06 0.36 o -5 5 2 43.27 40.56 0.47 o -4 5 2 94.33 97.56 1.08 o -3 5 2 66.88 66.49 0.67 o -2 5 2 9.81 11.91 0.17 o -1 5 2 139.77 140.28 1.25 o 0 5 2 524.79 547.12 5.15 o 1 5 2 125.92 124.46 1.15 o 2 5 2 130.29 152.33 1.79 o 3 5 2 126.90 125.53 1.35 o 4 5 2 47.18 40.78 0.52 o 5 5 2 1.24 0.51 0.10 o 6 5 2 8.97 8.36 0.22 o 7 5 2 6.68 6.40 0.27 o 8 5 2 2.76 3.08 0.27 o -7 6 2 1.61 1.85 0.33 o -6 6 2 25.53 24.94 0.41 o -5 6 2 46.96 46.52 0.60 o -4 6 2 105.07 104.41 1.04 o -3 6 2 90.56 91.80 1.14 o -2 6 2 191.65 192.29 1.84 o -1 6 2 6.53 6.76 0.15 o 0 6 2 64.36 67.60 0.77 o 1 6 2 11.74 9.21 0.15 o 2 6 2 34.22 35.37 0.44 o 3 6 2 29.76 27.00 0.51 o 4 6 2 12.29 9.00 0.39 o 5 6 2 2.82 2.85 0.27 o 6 6 2 13.99 14.19 0.39 o 7 6 2 6.46 7.57 0.34 o -7 7 2 0.27 0.09 0.23 o -6 7 2 6.09 5.44 0.21 o -5 7 2 11.07 11.17 0.25 o -4 7 2 42.45 40.57 0.55 o -3 7 2 41.80 40.74 0.58 o -2 7 2 23.39 21.39 0.27 o -1 7 2 29.66 34.22 0.45 o 0 7 2 62.49 71.25 0.82 o 1 7 2 1.81 2.25 0.10 o 2 7 2 22.39 20.06 0.28 o 3 7 2 37.38 39.33 0.78 o 4 7 2 19.67 19.79 0.47 o 5 7 2 31.43 30.95 0.46 o 6 7 2 3.85 4.37 0.23 o 7 7 2 6.78 8.20 0.31 o -7 8 2 0.67 0.92 0.26 o -6 8 2 6.05 7.30 0.32 o -5 8 2 25.69 27.04 0.52 o -4 8 2 2.19 2.29 0.17 o -3 8 2 46.50 44.11 0.63 o -2 8 2 35.79 32.97 0.44 o -1 8 2 65.56 67.22 0.80 o 0 8 2 9.64 9.77 0.20 o 1 8 2 68.42 65.28 0.79 o 2 8 2 77.09 74.27 0.90 o 3 8 2 1.38 1.32 0.30 o 4 8 2 26.42 24.39 1.07 o 5 8 2 7.31 5.70 0.29 o 6 8 2 1.06 0.72 0.24 o -6 9 2 11.90 14.54 0.64 o -5 9 2 50.72 53.63 0.97 o -4 9 2 0.85 0.31 0.21 o -3 9 2 50.06 49.52 0.85 o -2 9 2 109.53 101.45 1.32 o -1 9 2 55.46 52.56 0.67 o 0 9 2 30.89 27.49 0.59 o 1 9 2 47.72 48.44 0.64 o 2 9 2 29.03 28.68 0.46 o 3 9 2 16.56 15.71 0.59 o 4 9 2 10.38 11.08 0.40 o 5 9 2 9.61 9.95 0.41 o 6 9 2 3.23 4.00 0.31 o -5 10 2 1.99 1.63 0.36 o -4 10 2 0.51 0.64 0.30 o -3 10 2 11.91 12.34 0.56 o -2 10 2 4.65 4.50 0.36 o -1 10 2 0.64 0.25 0.21 o 0 10 2 6.62 5.24 0.30 o 1 10 2 85.55 89.54 1.42 o 2 10 2 28.77 28.16 0.63 o 3 10 2 7.54 6.94 0.46 o 4 10 2 10.65 11.52 0.55 o 5 10 2 9.53 10.66 0.57 o -4 11 2 13.51 15.09 0.86 o -3 11 2 9.36 8.32 0.52 o -2 11 2 3.06 2.23 0.35 o -1 11 2 3.78 3.40 0.25 o 0 11 2 18.80 19.40 0.58 o 1 11 2 10.41 12.05 0.45 o 2 11 2 0.16 -0.10 0.33 o 3 11 2 0.33 0.30 0.29 o 4 11 2 0.23 0.18 0.32 o -3 12 2 2.03 1.97 0.38 o -2 12 2 0.91 0.53 0.33 o -1 12 2 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