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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/44/4124469.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_4124469
loop_
_publ_author_name
'Teller, R.G.'
'Finke, R.G.'
'Bau, R.'
'Collman, J.P.'
'Chin, H.B.'
_publ_section_title
;
 Dependence of the (Fe (C O)4)(2-) geometry on counterion: crystal
 structures of K2 Fe (C O)4 and (Na(Crypt))2(Fe (C O)4)
 (Crypt=N(CH2CH2OCH2CH2OCH2CH2)3N)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1104
_journal_page_last               1111
_journal_volume                  99
_journal_year                    1977
_chemical_formula_sum            'C4 Fe K2 O4'
_chemical_name_systematic        'K2 Fe (C O)4'
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.072
_cell_length_b                   11.557
_cell_length_c                   5.543
_cell_volume                     1478.003
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Teller_JACSAT_1977_124.cif
_cod_data_source_block           C4Fe1K2O4
_cod_original_formula_sum        'C4 Fe1 K2 O4'
_cod_database_code               4124469
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/4,-y+1/4,z
x,-y+1/4,-z+1/4
-x+1/4,y,-z+1/4
-x,-y,-z
x-1/4,y-1/4,-z
-x,y-1/4,z-1/4
x-1/4,-y,z-1/4
x,y+1/2,z+1/2
-x+1/4,-y+3/4,z+1/2
x,-y+3/4,-z+3/4
-x+1/4,y+1/2,-z+3/4
-x,-y+1/2,-z+1/2
x-1/4,y+1/4,-z+1/2
-x,y+1/4,z+1/4
x-1/4,-y+1/2,z+1/4
x+1/2,y,z+1/2
-x+3/4,-y+1/4,z+1/2
x+1/2,-y+1/4,-z+3/4
-x+3/4,y,-z+3/4
-x+1/2,-y,-z+1/2
x+1/4,y-1/4,-z+1/2
-x+1/2,y-1/4,z+1/4
x+1/4,-y,z+1/4
x+1/2,y+1/2,z
-x+3/4,-y+3/4,z
x+1/2,-y+3/4,-z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/2,-y+1/2,-z
x+1/4,y+1/4,-z
-x+1/2,y+1/4,z-1/4
x+1/4,-y+1/2,z-1/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C1 C+2 0.42 0.4493 0.0755 1 0.0
Fe1 Fe 0.125 0.125 0.125 1 0.0
K1 K 0.4477 0.125 0.125 1 0.0
O1 O-2 0.4496 0.4951 0.2184 1 0.0
