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#$Date: 2016-12-28 15:11:49 +0200 (Wed, 28 Dec 2016) $
#$Revision: 189479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/08/2310855.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_2310855
loop_
_publ_author_name
'von Dohlen, W. C.'
'Carpenter, G. B.'
_publ_section_title
;
 The crystal structure of isocyanic acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              646
_journal_page_last               651
_journal_paper_doi               10.1107/S0365110X55002016
_journal_volume                  8
_journal_year                    1955
_chemical_formula_sum            'C H N O'
_chemical_name_systematic        'H N C O'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.82
_cell_length_b                   5.23
_cell_length_c                   3.57
_cell_volume                     202.021
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            vonDohlen_ACCRA9_1955_523.cif
_cod_data_source_block           C1H1N1O1
_cod_original_cell_volume        202.0213
_cod_original_formula_sum        'C1 H1 N1 O1'
_cod_database_code               2310855
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-28
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
O1 O-2 0.2705 0.25 0.3367 1 0.0 0
N1 N-3 0.0648 0.25 0.1108 1 0.0 1
C1 C+4 0.167 0.25 0.2195 1 0.0 0
