#------------------------------------------------------------------------------
#$Date: 2015-07-13 03:59:25 +0300 (Mon, 13 Jul 2015) $
#$Revision: 149074 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/37/4343776.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_4343776
loop_
_publ_author_name
'Haller, K.J.'
'Andersen, E.L.'
'Fehlner, T.P.'
_publ_section_title
;
 Crystal and molecular structure of (C O)6 Fe2 B3 H7, a diiron analogue of
 pentaborane(9)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              309
_journal_page_last               313
_journal_volume                  20
_journal_year                    1981
_chemical_formula_sum            'C6 H7 B3 Fe2 O6'
_chemical_name_systematic        '((C O)6 Fe2) (B3 H7)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.54
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.006
_cell_length_b                   10.878
_cell_length_c                   12.479
_cell_volume                     1205.626
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Haller_INOCAJ_1981_1342.cif
_cod_data_source_block           C6H7B3Fe2O6
_cod_database_code               4343776
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
C4 C 0.1439 0.8569 0.40718 1 0.0
O1 O 0.4589 0.7343 0.37301 1 0.0
C1 C 0.4202 0.8191 0.3237 1 0.0
C3 C 0.504 0.9363 0.1547 1 0.0
C5 C -0.0747 0.9989 0.32726 1 0.0
Fe2 Fe 0.11743 0.98693 0.31716 1 0.0
B2 B 0.0279 0.0003 0.1549 1 0.0
H1 H 0.302 0.062 0.167 1 0.0
H6 H -0.091 0.023 0.129 1 0.0
B3 B 0.1333 0.864 0.1932 1 0.0
H3 H 0.098 0.072 0.107 1 0.0
H2 H 0.263 0.86 0.15 1 0.0
O5 O -0.1997 0.0052 0.33414 1 0.0
Fe1 Fe 0.36159 0.9512 0.24185 1 0.0
H5 H 0.184 0.19 0.206 1 0.0
C2 C 0.4612 0.0536 0.3412 1 0.0
H7 H 0.102 0.776 0.197 1 0.0
O2 O 0.5238 0.119 0.40289 1 0.0
B1 B 0.1828 0.0994 0.1992 1 0.0
C6 C 0.1746 0.112 0.40932 1 0.0
O4 O 0.1568 0.7732 0.46158 1 0.0
O3 O 0.5917 0.9256 0.10133 1 0.0
H4 H 0.054 0.911 0.098 1 0.0
O6 O 0.2066 0.1929 0.46607 1 0.0
