#------------------------------------------------------------------------------
#$Date: 2009-09-04 13:57:08 +0100 (Fri, 04 Sep 2009) $
#$Revision: 814 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300242.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_2300242
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         '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
_chemical_name_systematic
;
???
;
_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_Hall           -P2yab
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.706(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8869(6)
_cell_length_b                   9.3833(4)
_cell_length_c                   7.1022(4)
_cell_volume                     773.82(6)
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698291
_[local]_cod_data_source_file    db5058.cif
_[local]_cod_data_source_block   Acet_38%_Robust
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z'
'x, y, z'
'x+1/2, -y+1/2, z'
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 0.43622 0.35561 -0.1686164 1
C C2a 0.51865 0.35267 -0.2486681 1
C C3a 0.61176 0.257191 -0.1656317 1
C C4a 0.62244 0.16465 -0.002543609 1
C C5a 0.54001 0.16759 0.07750811 1
C C6a 0.4469 0.263069 -0.005528286 1
C C7a 0.301 0.506935 -0.3978529 1
C C8a 0.18144 0.588881 -0.4448044 1
N N1a 0.34062 0.446212 -0.2114655 1
O O1a 0.73141 0.085805 0.0613976 1
O O2a 0.31468 0.497037 -0.5505066 1
H H1a 0.71977 0.984237 0.09038786 1
H H2a 0.51105 0.418497 -0.3646782 1
H H3a 0.67039 0.2551 -0.2225752 1
H H5a 0.54761 0.101763 0.1935182 1
H H6a 0.38827 0.26516 0.05141519 1
H H8a 0.13225 0.592076 -0.5990135 1
H H8b 0.14307 0.542004 -0.3652191 1
H H8c 0.19881 0.685173 -0.3779005 1
H H9a 0.29704 0.455738 -0.1249916 1