#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/01/2100122.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_2100122
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         'C36 H37 O2 F12 Co'
_chemical_formula_sum            'C36 H37 Co F12 O2'
_space_group_crystal_system      triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                100.77
_cell_angle_beta                 99.56
_cell_angle_gamma                114.06
_cell_formula_units_Z            1
_cell_length_a                   8.9790
_cell_length_b                   10.6510
_cell_length_c                   10.7360
_cell_volume                     886.797
_[local]_cod_data_source_file    bk0148.cif
_[local]_cod_data_source_block   UKOROB
_[local]_cod_cif_authors_sg_H-M  P-1
_[local]_cod_chemical_formula_sum_orig 'not given'
_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_database_code               2100122
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Co1 0.50000 0.00000 1.00000 Co
H1 0.50000 0.00000 0.50000 H
F1 0.74320 0.63100 0.66980 F
F2 0.85300 0.50400 0.66355 F
F3 0.80695 0.56835 0.82120 F
F4 0.11910 0.34320 0.76305 F
F5 0.10085 0.39420 0.61950 F
F6 -0.00200 0.22145 0.62245 F
O1 0.37740 0.00845 0.52680 O
C1 0.39970 0.13960 0.57575 C
C2 0.26090 0.16140 0.59350 C
C3 0.27820 0.29700 0.64305 C
C4 0.43390 0.41705 0.67905 C
C5 0.57415 0.39650 0.66285 C
C6 0.55835 0.26045 0.61390 C
C7 0.12875 0.32030 0.66505 C
C8 0.74155 0.52330 0.70315 C
H2 0.13935 0.07885 0.56470 H
H3 0.44730 0.51645 0.71190 H
H4 0.66360 0.25065 0.60145 H
C17 0.62100 0.14970 0.90870 C
C18 0.58030 0.01100 0.83255 C
C19 0.40080 -0.07220 0.79920 C
C20 0.33095 0.01375 0.85670 C
C21 0.46685 0.15275 0.92445 C
C22 0.79430 0.27580 0.96090 C
C23 0.70215 -0.03745 0.78650 C
C24 0.29970 -0.22485 0.71345 C
C25 0.14540 -0.03250 0.84205 C
C26 0.45020 0.28105 0.99300 C
H11 0.82550 0.04945 0.82570 H
H12 0.69675 -0.12205 0.81815 H
H13 0.67400 -0.06145 0.68465 H
H14 0.38755 -0.26240 0.68580 H
H15 0.23305 -0.28810 0.76405 H
H16 0.22510 -0.22760 0.62950 H