#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102371.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_2102371
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         'C10 H12 N6 O6 Mg, H2 O'
_chemical_formula_sum            'C10 H14 Mg N6 O7'
_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                   8.2860
_cell_length_b                   29.4980
_cell_length_c                   12.2250
_cell_volume                     2988.040
_cod_data_source_file            bk0142.cif
_cod_data_source_block           LIWJUW
_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               2102371
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 Mg 0.50000 0.50000 0.56720
O1 O 0.67615 0.51278 0.45112
O2 O 0.79970 0.56390 0.34690
O7 O 1.00000 0.50000 0.54570
N1 N 0.49810 0.57510 0.54790
N2 N 0.52955 0.66677 0.50428
N3 N 0.72255 0.65237 0.37462
C1 C 0.60290 0.58940 0.47300
C2 C 0.61940 0.63645 0.45000
C3 C 0.42605 0.65110 0.57855
C4 C 0.40855 0.60577 0.60128
C5 C 0.70025 0.55263 0.41848
O5 O 0.32570 0.50235 0.68485
H1 H 0.77200 0.63425 0.33475
H2 H 0.72650 0.68250 0.36650
H3 H 0.33550 0.59225 0.65275
H4 H 0.36650 0.67550 0.61100
H9 H 0.27100 0.47525 0.70325
H10 H 0.32400 0.51975 0.74025
H13 H 0.91100 0.50025 0.50125
