#------------------------------------------------------------------------------ #$Date: 2025-08-19 19:55:00 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301808 $ #$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300215.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_2300215 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_paper_doi 10.1107/S0021889809008450 _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 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.429(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.6689(9) _cell_length_b 7.8884(3) _cell_length_c 10.7280(4) _cell_volume 1224.61(10) _diffrn_radiation_monochromator 'double Si(111)' _diffrn_radiation_wavelength 0.698291 _cod_data_source_file db5058.cif _cod_data_source_block Ib_68%_Dual_Rietveld _cod_depositor_comments ; Updating space group information. Antanas Vaitkus, 2018-06-07 The following automatic conversions were performed: '_space_group_crystal_system' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2300215 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 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 0.6990907 -0.3678613 1.0749 1 C C2a 0.6539304 -0.5107775 1.01427 1 C C3a 0.6945771 -0.6009128 0.9238416 1 C C4a 0.780384 -0.5481319 0.8940423 1 C C5a 0.8255444 -0.4052157 0.9546718 1 C C6a 0.7848977 -0.3150804 1.045101 1 C C7a 0.6539655 -0.2677946 1.175292 1 C C8a 0.5994979 -0.3869115 1.253975 1 C C9a 0.5730896 -0.1562928 1.105153 1 C C10a 0.8255093 -0.6481986 0.7936499 1 C C11a 0.9078308 -0.7598805 0.8595803 1 C C12a 0.9578746 -0.8090051 0.7464202 1 C C13a 0.865443 -0.9113868 0.9252481 1 O O1a 0.6166772 -0.01509444 1.090212 1 O O2a 0.4976721 -0.1930193 1.059837 1 H H1a 0.6167339 0.05898669 1.165866 1 H H7a 0.7025229 -0.200777 1.230559 1 H H8a 0.5330078 -0.3907748 1.213842 1 H H8b 0.6296404 -0.500951 1.262784 1 H H8c 0.6091089 -0.3483092 1.343964 1 H H2a 0.5931295 -0.5481768 1.035385 1 H H3a 0.6625775 -0.7021799 0.880881 1 H H5a 0.8863452 -0.3678164 0.9335567 1 H H6a 0.8168972 -0.2138133 1.088061 1 H H10a 0.7770207 -0.715783 0.738727 1 H H10b 0.8590964 -0.5673946 0.7454414 1 H H11a 0.9518966 -0.6877595 0.9178611 1 H H12a 1.002143 -0.7171732 0.7325963 1 H H12b 0.987747 -0.9225721 0.7626968 1 H H12c 0.910774 -0.8337221 0.6701268 1 H H13a 0.9150926 -0.9952685 0.9563554 1 H H13b 0.8327734 -0.866954 0.9932923 1 H H13c 0.8127353 -0.9611811 0.8655499 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ? ? ? ? ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 39912