#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100066.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_2100066
loop_
_publ_author_name
'Richard E. Marsh'
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C16 H20 O4 F6 Cu, C12 H24 O6'
_chemical_formula_sum            'C28 H44 Cu F6 O10'
_space_group_crystal_system      triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                107.14
_cell_angle_beta                 111.35
_cell_angle_gamma                94.39
_cell_formula_units_Z            1
_cell_length_a                   9.7620
_cell_length_b                   9.8610
_cell_length_c                   10.4090
_cell_volume                     872.560
_cod_data_source_file            bk0148.cif
_cod_data_source_block           PAPDEP
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) 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      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100066
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Cu1 0.00000 0.00000 0.00000 Cu
O1 -0.13110 0.08675 0.08450 O
O2 0.14860 0.17900 0.09035 O
C1 0.12890 0.29795 0.16475 C
C2 0.01270 0.32485 0.20505 C
C3 -0.11460 0.21765 0.16305 C
C4 0.25950 0.42450 0.21585 C
C5 -0.24240 0.25610 0.20895 C
C6 -0.34890 0.30140 0.08945 C
C7 -0.19045 0.37690 0.35440 C
C8 -0.32565 0.12715 0.21775 C
C9? -0.19070 0.23985 0.36880 C
C10? -0.26225 0.40665 0.22935 C
C11? -0.38375 0.14370 0.11125 C
F1 0.29245 0.44030 0.12130 F
F2 0.37825 0.41145 0.30445 F
F3 0.24325 0.54135 0.27900 F
O5 -0.33865 -0.10505 0.47530 O
O6 -0.15190 -0.21375 0.33170 O
O7 0.12565 -0.08555 0.22205 O
C23 -0.36305 -0.25085 0.38305 C
C24 -0.31045 -0.25050 0.26635 C
C25 -0.09065 -0.19405 0.23345 C
C26 0.05865 -0.11380 0.31375 C
C27 0.28730 -0.05530 0.28500 C
C28 0.35575 0.09170 0.39235 C