#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102390.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_2102390
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 Space group Cc: an update
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               253
_journal_paper_doi               10.1107/S0108768104003878
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C3 H8 N2 O'
_chemical_formula_sum            'C3 H8 N2 O'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4000
_cell_length_b                   20.1860
_cell_length_c                   4.5690
_cell_volume                     1051.420
_cod_data_source_file            bk0142.cif
_cod_data_source_block           NIJHUJ
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

  Added moiety chemical formula from Marsh (2004) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               2102390
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.25000 0.25000 0.01950
C1 C 0.25000 0.25000 0.29125
C2 C 0.42015 0.32330 0.30955
N1 N 0.33135 0.28230 0.44300
H1 H 0.33105 0.27760 0.67845
H3 H 0.47560 0.34407 0.47763
H4 H 0.37860 0.36285 0.18870
H5 H 0.47250 0.29368 0.16248
