#------------------------------------------------------------------------------
#$Date: 2025-08-19 19:55:00 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301808 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300239.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_2300239
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                 115.6974(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8856(3)
_cell_length_b                   9.3812(2)
_cell_length_c                   7.10114(18)
_cell_volume                     773.50(4)
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698291
_cod_data_source_file            db5058.cif
_cod_data_source_block           Acet_69%_Robust
_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               2300239
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 0.43774 0.352333 -0.1565339 1
C C2a 0.51341 0.353965 -0.249489 1
C C3a 0.60913 0.264152 -0.1753351 1
C C4a 0.62916 0.172707 -0.008226084 1
C C5a 0.55349 0.171075 0.08472903 1
C C6a 0.45777 0.260888 0.01057511 1
C C7a 0.2887 0.505664 -0.3982949 1
C C8a 0.18059 0.591062 -0.4264865 1
N N1a 0.34197 0.442553 -0.2129372 1
O O1a 0.72746 0.086108 0.06528807 1
O O2a 0.30848 0.497565 -0.5472104 1
H H1a 0.70514 7.985238 0.07496626 1
H H2a 0.49904 0.419534 -0.3693105 1
H H3a 0.66339 0.265323 -0.2419863 1
H H5a 0.56786 0.105506 0.2045505 1
H H6a 0.40351 0.259717 0.07722633 1
H H8a 0.13798 0.621132 -0.5757665 1
H H8b 0.1329 0.533185 -0.3750937 1
H H8c 0.20354 0.672588 -0.3258271 1
H H9a 0.31102 0.452962 -0.1065928 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 1983