#------------------------------------------------------------------------------
#$Date: 2015-07-14 02:52:12 +0300 (Tue, 14 Jul 2015) $
#$Revision: 151818 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/06/2310689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310689
loop_
_publ_author_name
'Vannerberg, N.I.'
_publ_section_title
;
 The Crystal Structure of Decammine-mue-peroxodicobalt(III)
 Tetrathiocyanate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              449
_journal_page_last               453
_journal_volume                  18
_journal_year                    1965
_chemical_formula_sum            'C4 H30 Co2 N14 O2 S4'
_chemical_name_systematic        '(N H3)5 Co O2 Co (N H3)5 (S C N)4'
_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                   13.22
_cell_length_b                   10.58
_cell_length_c                   7.88
_cell_volume                     1102.157
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Vannerberg_ACCRA9_1965_1872.cif
_cod_data_source_block           C4H30Co2N14O2S4
_cod_database_code               2310689
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
O1 O-1 0.491 0.423 0.5 1 0.0
S1 S-2 0.255 0.251 0.5 1 0.0
N2 N-3 0.048 0.277 0.171 1 0.0
C1 C+4 0.313 0.123 0.5 1 0.0
C3 C+4 0.519 0.525 0 0.5 0.0
C2 C+4 0.536 0.966 0 0.5 0.0
N4 N-3 0.37 0.026 0.5 1 0.0
N1 N-3 0.163 0.047 0.173 1 0.0
Co1 Co+3 0.1103 0.1636 0 1 0.0
N3 N-3 0.232 0.267 0 1 0.0
N5 N-3 0.405 0.017 0 0.5 0.0
S3 S-2 0.463 0.387 0 0.5 0.0
N6 N-3 0.463 0.387 0 0.5 0.0
S2 S-2 0.405 0.017 0 0.5 0.0
