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#$Date: 2015-07-13 02:07:34 +0300 (Mon, 13 Jul 2015) $
#$Revision: 148473 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/37/4343733.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_4343733
loop_
_publ_author_name
'Beall, G.W.'
'Milligan, W.O.'
'Korp, J.D.'
'Bernal, I.'
_publ_section_title
;
 Crystal structure of Mn3 (Co (C N)6)2 (H2 O)12 and Cd3 (Co (C N)6)2 (H2
 O)12 by neutron and X-ray diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2715
_journal_page_last               2718
_journal_volume                  16
_journal_year                    1977
_chemical_formula_sum            'C12 H26 Co2 Mn3 N12 O13'
_chemical_name_systematic        'Mn3 (Co (C N)6)2 (H2 O)13'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.436
_cell_length_b                   10.436
_cell_length_c                   10.436
_cell_volume                     1136.586
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Beall_INOCAJ_1977_746.cif
_cod_data_source_block           C12H26Co2Mn3N12O13
_cod_database_code               4343733
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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
H5 H+1 0.1 0.225 0.225 0.0739 0.0
C1 C+2 0 0 0.1804 0.5 0.0
H3 H+1 0.05 0.05 0.05 0.0739 0.0
H1 H+1 0.1 0.1 0.225 0.0739 0.0
N1 N-3 0 0 0.2907 0.5 0.0
O1 O-2 0 0 0.2919 0.191 0.0
H4 H+1 0.1 0.1 0.1 0.0739 0.0
H2 H+1 0.06 0.06 0.24 0.0739 0.0
O2 O-2 0 0 0 0.191 0.0
Co1 Co+3 0 0 0 0.5 0.0
Mn1 Mn+2 0 0 0.5 0.75 0.0
O4 O-2 0.25 0.25 0.25 0.191 0.0
O3 O-2 0.1611 0.1611 0.1611 0.191 0.0
