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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/40/4124012.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_4124012
loop_
_publ_author_name
'Day, V.W.'
'Hoard, J.L.'
_publ_section_title
;
 The Structure of the trans-Dioxotetracyanomolybdate(IV) Ion in the
 Crystalline Salt Na K3 Mo O2 (C N)4 (H2 O)6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3374
_journal_page_last               3379
_journal_volume                  90
_journal_year                    1968
_chemical_formula_sum            'C4 H12 K3 Mo N4 Na O8'
_chemical_name_systematic        'Na K3 Mo O2 (C N)4 (H2 O)6'
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.46
_cell_length_b                   7.161
_cell_length_c                   9.171
_cell_volume                     818.292
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Day_JACSAT_1968_324.cif
_cod_data_source_block           C4H12K3Mo1N4Na1O8
_cod_original_cell_volume        818.2921
_cod_original_formula_sum        'C4 H12 K3 Mo1 N4 Na1 O8'
_cod_database_code               4124012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x,-y,-z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x,y,z
x-1/2,-y,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
O2 O-2 0.1459 0.5 0 1 0.0
N2 N-3 0.271 0 0 1 0.0
C1 C+2 0 0.182 0.1959 1 0.0
N1 N-3 0 0.2818 0.2942 1 0.0
Na1 Na+1 0 0.5 0.5 1 0.0
O1 O-2 0 0.7926 0.1174 1 0.0
C2 C+2 0.1758 0 0 1 0.0
K2 K+1 0.25 0.3547 0.25 1 0.0
O3 O-2 0.125 0.6781 0.3489 1 0.0
Mo1 Mo+4 0 0 0 1 0.0
K1 K+1 0 0 0.5 1 0.0
