#------------------------------------------------------------------------------ #$Date: 2025-08-19 19:55:00 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301808 $ #$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300214.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_2300214 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 99.432(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.6662(9) _cell_length_b 7.8879(4) _cell_length_c 10.7275(4) _cell_volume 1224.23(11) _diffrn_radiation_monochromator 'double Si(111)' _diffrn_radiation_wavelength 0.698291 _cod_data_source_file db5058.cif _cod_data_source_block Ib_68%_Single_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 2300214 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 0.7001985 0.6300629 1.075148 1 C C2a 0.6545724 0.4903699 1.01451 1 C C3a 0.6941239 0.400947 0.9248313 1 C C4a 0.7793015 0.4512171 0.8957917 1 C C5a 0.8249276 0.5909101 0.9564304 1 C C6a 0.7853761 0.680333 1.046109 1 C C7a 0.6549341 0.7324024 1.17778 1 C C8a 0.5992737 0.6025749 1.251094 1 C C9a 0.5733623 0.8477376 1.106476 1 C C10a 0.8245659 0.3488776 0.7931601 1 C C11a 0.9100847 0.2432568 0.8649786 1 C C12a 0.9564374 0.1853601 0.7473537 1 C C13a 0.8609139 0.09053334 0.9253676 1 O O1a 0.6172549 0.9851383 1.099179 1 O O2a 0.5048676 0.8088345 1.062446 1 H H1a 0.590191 1.047029 1.020408 1 H H7a 0.7040752 0.7968961 1.234049 1 H H8a 0.5577554 0.5315585 1.188617 1 H H8b 0.6437922 0.5346535 1.311965 1 H H8c 0.5657227 0.666453 1.310181 1 H H2a 0.5934562 0.4543004 1.035346 1 H H3a 0.6613865 0.3007153 0.8813222 1 H H5a 0.8860438 0.6269796 0.9355941 1 H H6a 0.8181135 0.7805647 1.089618 1 H H10a 0.7762325 0.2780272 0.7407806 1 H H10b 0.8559684 0.4298995 0.7423439 1 H H11a 0.9506475 0.3194044 0.9246819 1 H H12a 1.006663 0.2666731 0.7356611 1 H H12b 0.9781493 0.06543135 0.7597019 1 H H12c 0.9076388 0.1738771 0.670946 1 H H13a 0.9085615 0.006609819 0.9634698 1 H H13b 0.8228096 0.1363839 0.9869167 1 H H13c 0.8119732 0.04036572 0.8598844 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