#------------------------------------------------------------------------------
#$Date: 2016-12-12 17:07:40 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/65/2106500.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_2106500
loop_
_publ_author_name
'Drew, M.G.B.'
'Othman, A.H.'
_publ_section_title
;
 Potassium tetrakis(isothiocyanato)cobaltate(II) trihydrate; a
 redetermination
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              613
_journal_page_last               614
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'C4 H6 Co K2 N4 O3 S4'
_chemical_name_systematic        'K2 (Co (N C S)4) (H2 O)3'
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.116
_cell_length_b                   12.981
_cell_length_c                   5.354
_cell_volume                     772.565
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Drew_ACBCAR_1975_1930.cif
_cod_data_source_block           C4H6Co1K2N4O3S4
_cod_original_cell_volume        772.5651
_cod_original_formula_sum        'C4 H6 Co1 K2 N4 O3 S4'
_cod_database_code               2106500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
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
_atom_site_attached_hydrogens
N1 N-3 0.553 0.3904 0.5432 1 0.0 0
S2 S-2 0.7873 0.6056 0.3673 1 0.0 0
K1 K+1 0.3164 0.123 0.2394 1 0.0 0
S1 S-2 0.5859 0.2596 0.1383 1 0.0 0
C2 C+4 0.6976 0.5651 0.1404 1 0.0 0
C1 C+4 0.5651 0.3362 0.3749 1 0.0 0
Co1 Co+2 0.5 0.5 0.7718 1 0.0 0
O2 O-2 0.3685 0.198 0.7212 1 0.0 2
N2 N-3 0.6353 0.5385 0.9838 1 0.0 0
O1 O-2 0 0.5 -0.0322 1 0.0 2
