#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101772.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_2101772
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The perils of Cc revisited
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              317
_journal_page_last               322
_journal_paper_doi               10.1107/S010876819601381X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C16 H28 O4 Ni'
_chemical_formula_sum            'C16 H28 Ni O4'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CSD-QUEST3D-V5
_cell_angle_alpha                90
_cell_angle_beta                 108.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.524(3)
_cell_length_b                   8.520(2)
_cell_length_c                   15.588(3)
_cell_volume                     1953.6(8)
_cod_data_source_file            an0533.cif
_cod_data_source_block           CSD_CIF_MIF_LEWZAO01
_cod_depositor_comments
;

  Added moiety chemical formula from Marsh (1997) paper. The summary
  chemical formula is calculated from moiety formula using 'AdHocParser'
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Removing 24 atoms which were symmetric equivalents of the atoms from
  the asymmetric unit.

  Andrius Merkys
  2013-11-06
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2101772
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,-y,-1/2+z
-1/2-x,-1/2-y,-z
-1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Ni1 .0 .0465 .25 Ni
C1 -.0090 .2533 .2070 C
C2 -.0281 .3273 .1170 C
C3 -.1244 .2922 .0597 C
C4 .0402 .2752 .0727 C
O1 -.0214 .4951 .1272 O
C5 .0404 -.1600 .2564 C
C6 .1330 -.2324 .2776 C
C7 .1906 -.1973 .3744 C
C8 .1794 -.1810 .2103 C
O2 .1246 -.4004 .2709 O
H1 -.1650 .3264 .0898 H
H2 -.1314 .1831 .0494 H
H3 -.1382 .3446 .0034 H
H4 .0353 .1662 .0621 H
H5 .0990 .2988 .1108 H
H6 .0297 .3274 .0170 H
H7 -.0134 .5235 .1604 H
H8 .2012 -.0897 .3810 H
H9 .2462 -.2500 .3884 H
H10 .1608 -.2300 .4150 H
H11 .2362 -.2317 .2232 H
H12 .1886 -.0713 .2140 H
H13 .1429 -.2074 .1509 H
H14 .0948 -.4330 .2528 H
loop_
_atom_type_symbol
C
H
Ni
O
