#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010480
_chemical_name_systematic          'Nonacarbonyl diiron'
_chemical_formula_structural       'Fe2 (C O)9'
_chemical_formula_sum              'Fe2 O9'
_publ_section_title                'The Crystal Structure of Iron Enneacarbonyl'
loop_
_publ_author_name
  'Powell, H M'
  'Ewens, R V G'
_journal_name_full                 'Journal of the Chemical Society'
_journal_coden_ASTM                JCSOA9
_journal_volume                    1939
_journal_year                      1939
_journal_page_first                286
_journal_page_last                 292
_cell_length_a                     6.45
_cell_length_b                     6.45
_cell_length_c                     15.98
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       575.7
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.08
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe0    0.000
  C2+    2.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Fe1   Fe0    4 f 0.3333 0.6667 0.173 1.  0 d
  C1    C2+    6 h 0.32 0.86 0.25 1.  0 d
  O1    O2-    6 h 0.315 0.055 0.25 1.  0 d
  C2    C2+   12 i 0.35 0.43 0.11 1.  0 d
  O2    O2-   12 i 0.36 0.285 0.07 1.  0 d