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#$Date: 2025-08-21 01:27:06 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301840 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/45/4344517.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_4344517
loop_
_publ_author_name
'Miskowski, V.M.'
'Santarsiero, B.D.'
'Schaefer, W.P.'
'Gray, H.B.'
'Ansok, G.E.'
_publ_section_title
;
 Crystal Structure and Polarized Electronic Spectra of a
 (mue-Superoxo)dicobalt(III) Complex: (((N H3)5 Co)2 O2) (N O3)2 Cl3 (H2
 O)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              172
_journal_page_last               176
_journal_volume                  23
_journal_year                    1984
_chemical_formula_sum            'Cl3 Co2 H34 N12 O10'
_chemical_name_systematic        '((N H3)5 Co)2 O2 (N O3)2 Cl3 (H2 O)2'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.367
_cell_length_b                   8.735
_cell_length_c                   6.951
_cell_volume                     1054.472
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Miskowski_INOCAJ_1984_1319.cif
_cod_data_source_block           H34Cl3Co2N12O10
_cod_original_formula_sum        'H34 Cl3 Co2 N12 O10'
_cod_database_code               4344517
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
x-1/2,-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
O4 O-2 0.0954 0.5948 0 1 0.0
H1 H+1 0.1666 0.3983 0 1 0.0
Cl1 Cl-1 0.5 0.5 0 1 0.0
H3 H+1 0.0182 0.3266 0.1571 1 0.0
Cl2 Cl-1 0.7088 0.19 0 1 0.0
N1 N-3 0.1871 0.3074 0 1 0.0
H9 H+1 0.1163 0.6322 0.0905 1 0.0
H5 H+1 0.0294 0.2087 0.2782 1 0.0
H6 H+1 0.1809 0.0981 0.2866 1 0.0
O2 O-2 0.4321 0.0869 0 1 0.0
N2 N-3 0.0521 0.2647 0.1987 1 0.0
N4 N+5 0.3726 0.162 0 1 0.0
H8 H+1 0.1251 0.9831 0.2623 1 0.0
Co1 Co+3 0.1069 0.15232 0 1 0.0
O1 O 0.0363 0.9842 0 1 0.0
H7 H+1 0.1985 0.9771 0.1624 1 0.0
H4 H+1 0.0837 0.3198 0.2781 1 0.0
H2 H+1 0.2182 0.3013 0.0956 1 0.0
O3 O-2 0.3406 0.2015 0.154 1 0.0
N3 N-3 0.1608 0.0382 0.2008 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139143562
