#------------------------------------------------------------------------------
#$Date: 2017-08-05 06:31:18 +0200 (Sat 05 de Aug de 2017) $
#$Revision: 199552 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/24/2102426.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_2102426
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         'C22 H30 N6 O2 Ni, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C22 H34 N8 Ni O10'
_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                   18.7020
_cell_length_b                   36.3170
_cell_length_c                   8.5020
_cell_volume                     5774.563
_cod_data_source_file            bk0142.cif
_cod_data_source_block           SEMWIQ
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

 Marking attached hydrogen comments.

 Antanas Vaitkus,
 2017-03-25

  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               2102426
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Ni Ni 0.00000 0.00000 0.00000 0
N1 N -0.08550 0.01090 -0.16125 0
N2 N 0.02300 0.05492 0.01388 0
N3 N 0.07385 0.00332 0.19697 0
C1 C -0.08355 0.04170 -0.25395 0
C2 C -0.14295 0.05203 -0.33957 1
C3 C -0.20520 0.03042 -0.32897 1
C4 C -0.20740 0.00052 -0.23593 1
C5 C -0.14545 -0.00820 -0.15260 1
C6 C -0.01645 0.06338 -0.25648 2
C7 C 0.00050 0.08178 -0.10498 2
C8 C 0.06345 0.06560 0.12665 0
C9 C 0.08530 0.03605 0.24060 0
C10 C 0.08965 0.10362 0.15168 3
C11 C 0.11695 0.04502 0.39757 3
O1 O 0.09225 -0.02372 0.30207 1
O9 O 0.10185 -0.09240 0.22300 2
N7 N 0.03640 -0.15002 -0.48028 0
O3 O 0.01435 -0.16348 -0.35952 0
O4 O 0.09870 -0.14327 -0.49503 0
O5 O -0.00320 -0.14163 -0.58033 0
