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#$Date: 2025-08-19 19:55:00 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301808 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300238.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_2300238
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         'C8 H9 N O2'
_chemical_formula_structural     'C8 H9 N O2'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.16
_chemical_name_common            acetaminophen
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.7016(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8890(2)
_cell_length_b                   9.38347(17)
_cell_length_c                   7.10271(14)
_cell_volume                     774.04(3)
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698291
_cod_data_source_file            db5058.cif
_cod_data_source_block           Acet_69%_Dual_Rietveld
_cod_depositor_comments
;
 Updating space group information.

 2018-07-31

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               2300238
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z
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 0.43796 0.34961 -0.147365 1
C C2a 0.51122 0.353669 -0.2435666 1
C C3a 0.60752 0.266593 -0.1728487 1
C C4a 0.63056 0.175458 -0.005929075 1
C C5a 0.55729 0.171399 0.09027256 1
C C6a 0.46099 0.258475 0.01955462 1
C C7a 0.28693 0.515182 -0.392355 1
C C8a 0.17868 0.5909 -0.4172624 1
N N1a 0.34329 0.439554 -0.215644 1
O O1a 0.72286 0.079356 0.05855738 1
O O2a 0.30553 0.498409 -0.5465544 1
H H1a 0.78739 0.115092 0.1897076 1
H H2a 0.4946 0.419445 -0.3640382 1
H H3a 0.6604 0.269523 -0.2422807 1
H H5a 0.57392 0.105623 0.2107442 1
H H6a 0.40811 0.255545 0.08898667 1
H H8a 0.17073 0.681859 -0.4957187 1
H H8b 0.11131 0.525475 -0.4849863 1
H H8c 0.17966 0.604792 -0.2769091 1
H H9a 0.31282 0.435525 -0.1080506 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 1983