#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228720.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_2228720_Fobs loop_ _publ_author_name 'Outouch, Rachid' 'Boualy, Brahim' 'Ali, Mustapha Ait' 'Firdoussi, Larbi El' 'Rizzoli, Corrado' _publ_section_title ; (1S,2R,4S)-1-[(Benzylamino)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol ; _journal_coeditor_code GK2332 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o195 _journal_page_last o196 _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 105.908 _cell_angle_gamma 90.000 _cell_length_a 5.8281 _cell_length_b 24.5421 _cell_length_c 5.8776 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8214 _[local]_cod_data_source_file gk2332Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.07 _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 0 0 874.91 846.83 1.95 o 2 0 0 230.71 211.65 1.39 o 3 0 0 121.17 128.99 1.41 o 4 0 0 15.50 15.26 0.63 o 5 0 0 4.79 4.77 0.43 o 6 0 0 32.83 34.99 0.96 o 1 1 0 1969.67 1884.10 19.17 o 2 1 0 76.39 77.16 0.60 o 3 1 0 151.04 160.46 1.11 o 4 1 0 10.26 9.49 0.36 o 5 1 0 0.69 0.64 0.19 o 6 1 0 21.30 22.86 0.56 o 0 2 0 1916.76 2027.71 2.20 o 1 2 0 1854.65 1759.86 16.84 o 2 2 0 90.44 93.74 0.67 o 3 2 0 43.33 39.65 0.56 o 4 2 0 19.89 20.47 0.54 o 5 2 0 3.61 2.90 0.29 o 6 2 0 16.76 19.56 0.52 o 1 3 0 4909.15 5135.41 70.08 o 2 3 0 34.14 31.37 0.41 o 3 3 0 19.53 22.04 0.82 o 4 3 0 53.42 52.65 0.79 o 5 3 0 29.69 27.80 0.65 o 6 3 0 19.15 18.78 0.51 o 0 4 0 623.58 598.07 1.55 o 1 4 0 32.45 34.84 1.00 o 2 4 0 8.08 10.36 1.15 o 3 4 0 20.48 19.88 0.42 o 4 4 0 44.98 43.66 0.73 o 5 4 0 21.54 20.76 0.57 o 6 4 0 2.94 2.63 0.25 o 1 5 0 38.49 28.76 0.41 o 2 5 0 95.55 87.62 0.69 o 3 5 0 14.18 12.81 0.35 o 4 5 0 116.94 113.28 1.93 o 5 5 0 12.47 11.45 0.47 o 6 5 0 4.69 4.70 0.42 o 0 6 0 2888.20 2949.84 4.42 o 1 6 0 1849.02 1761.94 9.08 o 2 6 0 5.50 4.02 0.19 o 3 6 0 145.99 148.04 2.19 o 4 6 0 122.63 113.81 1.78 o 5 6 0 5.13 5.20 0.68 o 6 6 0 2.50 2.37 0.22 o 1 7 0 807.37 791.49 5.34 o 2 7 0 259.38 270.65 1.87 o 3 7 0 6.71 6.33 0.37 o 4 7 0 25.12 25.59 0.74 o 5 7 0 84.21 84.07 1.64 o 6 7 0 7.22 6.66 0.32 o 0 8 0 4.88 4.89 0.25 o 1 8 0 571.08 559.95 4.66 o 2 8 0 376.67 390.21 1.61 o 3 8 0 0.18 0.00 0.14 o 4 8 0 8.20 6.46 0.32 o 5 8 0 21.06 19.69 0.58 o 6 8 0 7.19 7.73 0.37 o 1 9 0 668.28 668.61 1.90 o 2 9 0 958.84 988.42 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31.14 30.92 0.69 o -4 4 1 31.64 29.07 0.58 o -3 4 1 81.46 71.26 1.51 o -2 4 1 99.54 108.43 1.47 o -1 4 1 1574.08 1436.40 3.85 o 0 4 1 970.71 923.06 1.67 o 1 4 1 29.36 37.31 0.41 o 2 4 1 45.03 48.06 0.57 o 3 4 1 100.08 100.97 1.49 o 4 4 1 2.67 2.17 0.24 o 5 4 1 13.07 12.82 0.46 o 6 4 1 11.04 11.89 0.37 o -6 5 1 13.68 13.50 0.45 o -5 5 1 6.12 6.60 0.41 o -4 5 1 4.56 5.43 0.29 o -3 5 1 20.97 20.24 0.59 o -2 5 1 829.00 810.49 2.09 o -1 5 1 382.28 353.97 1.31 o 0 5 1 1060.88 1039.68 10.77 o 1 5 1 17.69 20.32 0.32 o 2 5 1 12.41 13.93 0.33 o 3 5 1 10.65 10.64 0.36 o 4 5 1 6.97 7.58 0.35 o 5 5 1 1.81 1.24 0.25 o 6 5 1 0.82 0.54 0.16 o -6 6 1 1.68 0.93 0.25 o -5 6 1 40.69 39.02 0.76 o -4 6 1 10.49 9.46 0.36 o -3 6 1 128.00 133.56 1.05 o -2 6 1 11.80 13.33 0.67 o -1 6 1 1136.34 1070.92 2.12 o 0 6 1 12.32 15.44 0.27 o 1 6 1 156.98 143.81 0.84 o 2 6 1 262.36 265.64 2.67 o 3 6 1 78.59 75.80 1.00 o 4 6 1 6.49 6.07 0.32 o 5 6 1 2.65 2.02 0.25 o 6 6 1 7.56 8.40 0.31 o -6 7 1 11.01 10.81 0.41 o -5 7 1 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