#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:00 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180834 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016505.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_2016505_Fobs loop_ _publ_author_name 'Karab\?iy\?ik, Hasan' 'Keskin, Sevnur' 'Ayg\"un, Muhittin' 'Arsu, Nergis' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; N-Methyl-N-phenylaminomethyl 2-naphthyl ketone: an X-ray diffraction and density functional theory study ; _journal_coeditor_code LN3084 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o155 _journal_page_last o158 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.900 _cell_angle_gamma 90.000 _cell_length_a 8.6049 _cell_length_b 12.6787 _cell_length_c 15.5042 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8112 _cod_data_source_file ln3084Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHMUHIT14_DENE\ORHMUHIT14' _shelx_refln_list_code 3 _shelx_f_calc_maximum 137.14 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 38.2317 0.3465 -38.8117 0.0000 2 0 0 66.4976 0.2078 -67.2690 0.0000 3 0 0 13.3362 0.2302 -13.2521 0.0000 4 0 0 2.9331 0.8671 -3.7811 0.0000 5 0 0 10.4584 0.2564 -9.8916 0.0000 6 0 0 6.6356 0.4441 -6.4218 0.0000 1 1 0 39.5037 0.1396 -41.1408 0.0000 2 1 0 58.8497 0.1784 59.9353 0.0000 3 1 0 14.5793 0.1502 14.3115 0.0000 4 1 0 5.1137 0.3299 -4.6550 0.0000 5 1 0 6.5101 0.2732 -6.6811 0.0000 6 1 0 1.0213 1.1951 1.3596 0.0000 1 2 0 67.7668 0.3605 -68.5135 0.0000 2 2 0 84.3385 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