#------------------------------------------------------------------------------
#$Date: 2018-07-31 12:43:45 +0100 (Tue, 31 Jul 2018) $
#$Revision: 209310 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300230.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_2300230
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                 115.7002(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.88559(19)
_cell_length_b                   9.38013(12)
_cell_length_c                   7.10096(10)
_cell_volume                     773.38(2)
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698291
_cod_data_source_file            db5058.cif
_cod_data_source_block           Acet_pure_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               2300230
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 0.43923 0.351183 -0.1499932 1
C C2a 0.51316 0.353876 -0.2442802 1
C C3a 0.60843 0.265622 -0.1727096 1
C C4a 0.62978 0.174675 -0.006852019 1
C C5a 0.55585 0.171981 0.08743499 1
C C6a 0.46058 0.260235 0.01586441 1
C C7a 0.28281 0.508995 -0.3949755 1
C C8a 0.17872 0.594775 -0.4208746 1
N N1a 0.34218 0.441407 -0.2162451 1
O O1a 0.72255 0.079423 0.05531406 1
O O2a 0.30685 0.4983 -0.5451693 1
H H1a 0.77937 0.101758 0.2016648 1
H H2a 0.49772 0.419691 -0.3643041 1
H H3a 0.66193 0.267571 -0.240941 1
H H5a 0.57129 0.106167 0.2074589 1
H H6a 0.40708 0.258286 0.0840958 1
H H8a 0.15543 0.658003 -0.5460018 1
H H8b 0.11611 0.529034 -0.4275924 1
H H8c 0.19542 0.647847 -0.2886909 1
H H9a 0.31765 0.447791 -0.1008172 1