#------------------------------------------------------------------------------
#$Date: 2009-09-04 13:57:08 +0100 (Fri, 04 Sep 2009) $
#$Revision: 814 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300244.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_2300244
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                 115.714(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.885(2)
_cell_length_b                   9.3862(15)
_cell_length_c                   7.1008(14)
_cell_volume                     773.8(3)
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698291
_[local]_cod_data_source_file    db5058.cif
_[local]_cod_data_source_block   Acet_25%_Dual_Rietveld
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 0.41931 0.332998 -0.1703312 1
C C2a 0.51508 0.350712 -0.2493177 1
C C3a 0.63707 0.282134 -0.1231241 1
C C4a 0.66329 0.195842 0.08205601 1
C C5a 0.56751 0.178128 0.1610425 1
C C6a 0.44553 0.246706 0.03484888 1
C C7a 0.27027 0.517896 -0.5141506 1
C C8a 0.13464 0.617263 -0.3545502 1
N N1a 0.31992 0.407763 -0.2796396 1
O O1a 0.69083 0.025016 0.0911118 1
O O2a 0.33709 0.489978 -0.5102863 1
H H1a 0.70975 0.998992 -0.0270076 1
H H2a 0.49839 0.405665 -0.3799829 1
H H3a 0.69806 0.293415 -0.1734252 1
H H5a 0.58421 0.123175 0.2917077 1
H H6a 0.38454 0.235425 0.08514999 1
H H8a 0.09846 0.708272 -0.4261826 1
H H8b 0.07735 0.542553 -0.3635311 1
H H8c 0.17931 0.627235 -0.1996905 1
H H9a 0.2846 0.418983 -0.1798615 1