#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/24/2102400.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_2102400
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         'C24 H22 N2 O5 Cu'
_chemical_formula_sum            'C24 H22 Cu N2 O5'
_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                   15.8790
_cell_length_b                   45.7750
_cell_length_c                   6.0780
_cell_volume                     4417.863
_cod_data_source_file            bk0142.cif
_cod_data_source_block           PTBCUM11
_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               2102400
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu Cu 0.00000 0.00000 0.59500
O1 O -0.05360 -0.03815 0.59935
O3 O 0.00000 0.00000 0.96560
N1 N 0.11345 -0.02012 0.56023
O4 O -0.03770 -0.04608 0.23908
C1 C -0.05385 -0.05420 0.42760
C3 C -0.07775 -0.08570 0.46760
C4 C -0.07290 -0.09702 0.67572
C5 C -0.09185 -0.12630 0.71215
C6 C -0.11765 -0.14370 0.54575
C7 C -0.12265 -0.13255 0.33755
C8 C -0.10135 -0.10360 0.29915
C15 C 0.16030 -0.01550 0.38265
C16 C 0.23955 -0.02822 0.35157
C17 C 0.26855 -0.04600 0.51675
C18 C 0.22080 -0.05133 0.70028
C19 C 0.14270 -0.03790 0.71405
