#------------------------------------------------------------------------------
#$Date: 2017-01-18 10:18:46 +0100 (Wed 18 de Jan de 2017) $
#$Revision: 190627 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101453.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_2101453
loop_
_publ_author_name
'Hamzaoui, F.'
'Baert, F.'
'Wojcik, G.'
_publ_section_title
;
 Electron-density study of m-nitrophenol in the orthorhombic
 structure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              159
_journal_page_last               164
_journal_paper_doi               10.1107/S0108768195006719
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H5 N O3'
_chemical_formula_weight         139.11
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.136(2)
_cell_length_b                   6.6490(10)
_cell_length_c                   8.0910(10)
_cell_volume                     599.08(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_density_diffrn    1.54
_cod_data_source_file            pa0307.cif
_cod_data_source_block           pa0307a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        598.7
_cod_original_formula_sum        'C6 H5 N1 O3'
_cod_database_code               2101453
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C .62810(10) .1561(2) .8943(2)
C2 C .56230(10) .0756(2) .76470(10)
C3 C .60160(10) .1133(2) .60420(10)
C4 C .70400(10) .2314(2) .5777(2)
C5 C .76730(10) .3101(3) .7116(2)
C6 C .73030(10) .2727(2) .8729(2)
N N .58610(10) .1168(2) 1.06230(10)
O1 O .64340(10) .1885(2) 1.17830(10)
O2 O .49690(10) .0111(3) 1.0816(2)
O O .53710(10) .0334(2) .47870(10)
H2 H .4828 -.0137 .7898
H4 H .7344 .2620 .4530
H5 H .8465 .4017 .6905
H6 H .7813 .3337 .9756
HO H .5673 .0824 .3749
