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#------------------------------------------------------------------------------
#$Date: 2010-02-07 10:46:40 +0200 (Sun, 07 Feb 2010) $
#$Revision: 1112 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2300214-new-sg-name-H-M.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_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_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
_[local]_cod_data_source_file db5058.cif
_[local]_cod_data_source_block Ib_68%_Single_Rietveld
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 0.7001985 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
_cod_database_code 2300214
|
