#------------------------------------------------------------------------------ #$Date: 2009-09-04 15:57:08 +0300 (Fri, 04 Sep 2009) $ #$Revision: 814 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2300224.cif $ #------------------------------------------------------------------------------ # # 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_2300224 loop_ _publ_author_name 'Stone, Kevin H.' 'Lapidus, Saul H.' 'Stephens, Peter W.' _publ_section_title ; Implementation and use of robust refinement in powder diffraction in the presence of impurities ; _journal_coeditor_code DB5058 _journal_issue 3 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 385 _journal_page_last 391 _journal_volume 42 _journal_year 2009 _chemical_formula_moiety 'C13 H18 O2' _chemical_formula_structural 'C13 H18 O2' _chemical_formula_sum 'C13 H18 O2' _chemical_formula_weight 206.27 _chemical_name_common ibuprofen _chemical_name_systematic ; ??? ; _space_group_crystal_system Monoclinic _space_group_IT_number 14 _space_group_name_Hall -P2ybc _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.436(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.6730(11) _cell_length_b 7.8892(6) _cell_length_c 10.7316(6) _cell_volume 1225.45(15) _diffrn_radiation_monochromator 'double Si(111)' _diffrn_radiation_wavelength 0.698291 _[local]_cod_data_source_file db5058.cif _[local]_cod_data_source_block Ib_19%_Dual_Rietveld loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y, z' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ? ? ? ? ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1a 0.6977618 -0.3665079 1.068017 1 C C2a 0.6521663 -0.5068548 1.006987 1 C C3a 0.6934549 -0.5997122 0.920078 1 C C4a 0.780339 -0.5522225 0.8941995 1 C C5a 0.8259345 -0.4118756 0.9552299 1 C C6a 0.7846459 -0.3190183 1.042139 1 C C7a 0.6516379 -0.2627763 1.165104 1 C C8a 0.6078716 -0.3931021 1.247824 1 C C9a 0.5615834 -0.1540139 1.13601 1 C C10a 0.8264628 -0.6559542 0.7971129 1 C C11a 0.9083205 -0.7704535 0.8596274 1 C C12a 0.9634274 -0.8013048 0.7487457 1 C C13a 0.8647884 -0.9085309 0.9363256 1 O O1a 0.6165734 -0.01578989 1.095662 1 O O2a 0.5022402 -0.1926469 1.046695 1 H H1a 0.5744833 0.07492348 1.054398 1 H H7a 0.6983421 -0.1850919 1.213698 1 H H8a 0.5405782 -0.4060876 1.213927 1 H H8b 0.6429615 -0.5021661 1.251842 1 H H8c 0.62057 -0.356711 1.338272 1 H H2a 0.5900874 -0.5407863 1.025477 1 H H3a 0.6608768 -0.6999904 0.8764716 1 H H5a 0.8880134 -0.3779441 0.9367397 1 H H6a 0.817224 -0.21874 1.085745 1 H H10a 0.7783276 -0.7242045 0.7421569 1 H H10b 0.8611394 -0.5772995 0.7487411 1 H H11a 0.9569344 -0.6983661 0.9102158 1 H H12a 1.00476 -0.7022611 0.7414607 1 H H12b 0.997203 -0.9116153 0.7619439 1 H H12c 0.919265 -0.8253423 0.6694 1 H H13a 0.9071066 -1.008504 0.9507043 1 H H13b 0.8503075 -0.857638 1.016157 1 H H13c 0.8014734 -0.9375176 0.8915351 1