#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300229.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_2300229
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                 115.7015(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.88606(18)
_cell_length_b                   9.38115(12)
_cell_length_c                   7.10099(10)
_cell_volume                     773.484(19)
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698291
_[local]_cod_data_source_file    db5058.cif
_[local]_cod_data_source_block   Acet_pure_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 0.439 0.351118 -0.1491014 1
C C2a 0.51319 0.354309 -0.243711 1
C C3a 0.60885 0.265858 -0.1722597 1
C C4a 0.63033 0.174216 -0.00619879 1
C C5a 0.55615 0.171025 0.08841078 1
C C6a 0.46048 0.259476 0.01695948 1
C C7a 0.28253 0.510617 -0.3948493 1
C C8a 0.17732 0.594543 -0.4212758 1
N N1a 0.34199 0.440558 -0.2161286 1
O O1a 0.72212 0.079352 0.05493847 1
O O2a 0.30699 0.499579 -0.545488 1
H H1a 0.7783 0.100093 0.2023184 1
H H2a 0.4977 0.420392 -0.3634582 1
H H3a 0.66235 0.268158 -0.240483 1
H H5a 0.57164 0.104942 0.208158 1
H H6a 0.40699 0.257176 0.08518285 1
H H8a 0.1388 0.633031 -0.5668259 1
H H8b 0.12585 0.53344 -0.3828515 1
H H8c 0.19967 0.669984 -0.3111489 1
H H9a 0.31654 0.444164 -0.101699 1
_cod_database_code 2300229