#------------------------------------------------------------------------------ #$Date: 2025-08-19 19:55:00 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301808 $ #$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300218.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_2300218 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(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.6703(6) _cell_length_b 7.8890(3) _cell_length_c 10.7282(3) _cell_volume 1224.84(8) _diffrn_radiation_monochromator 'double Si(111)' _diffrn_radiation_wavelength 0.698291 _cod_data_source_file db5058.cif _cod_data_source_block Ib_56%_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 2300218 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 0.697721 -0.367952 1.074331 1 C C2a 0.652703 -0.5066469 1.010994 1 C C3a 0.6939927 -0.595017 0.9222626 1 C C4a 0.7803003 -0.5446922 0.8968682 1 C C5a 0.8253182 -0.4059973 0.9602054 1 C C6a 0.7840286 -0.3176272 1.048937 1 C C7a 0.6520173 -0.2701347 1.172549 1 C C8a 0.6032281 -0.3903299 1.254323 1 C C9a 0.5733685 -0.150321 1.113468 1 C C10a 0.826004 -0.6425094 0.7986509 1 C C11a 0.9050823 -0.7622168 0.8564851 1 C C12a 0.9577809 -0.8083297 0.7477328 1 C C13a 0.8628484 -0.9053947 0.9270658 1 O O1a 0.6153587 -0.01305537 1.087448 1 O O2a 0.50286 -0.1900275 1.058505 1 H H1a 0.6054119 0.07815157 1.148546 1 H H7a 0.6991945 -0.1970824 1.224982 1 H H8a 0.5393376 -0.347879 1.256917 1 H H8b 0.604782 -0.5087429 1.221474 1 H H8c 0.6417903 -0.4023467 1.339802 1 H H2a 0.5908656 -0.5427035 1.029189 1 H H3a 0.6617384 -0.6943887 0.876883 1 H H5a 0.8871556 -0.3699407 0.9420109 1 H H6a 0.8162829 -0.2182555 1.094317 1 H H10a 0.7776255 -0.7059254 0.7403276 1 H H10b 0.8623678 -0.5619947 0.754102 1 H H11a 0.954323 -0.695286 0.9105737 1 H H12a 0.9946614 -0.7083885 0.7274942 1 H H12b 0.9959804 -0.9120555 0.7709637 1 H H12c 0.9131087 -0.8506082 0.6737679 1 H H13a 0.912097 -0.988861 0.9606319 1 H H13b 0.8309533 -0.8551355 0.9938894 1 H H13c 0.8095291 -0.9572653 0.8697312 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