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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/4/12/47/4124795.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_4124795
loop_
_publ_author_name
'Hoard, J.L.'
'Glick, M.D.'
'Hamor, T.A.'
_publ_section_title
;
 Stereochemistry of Discrete Eight-Coordination. V. The
 Octacyanomolybdate(IV) Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3177
_journal_page_last               3184
_journal_volume                  90
_journal_year                    1968
_chemical_formula_sum            'C8 H4 K4 Mo N8 O2'
_chemical_name_systematic        'K4 (Mo (C N)8) (H2 O)2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.64
_cell_length_b                   11.66
_cell_length_c                   8.71
_cell_volume                     1689.935
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Hoard_JACSAT_1968_404.cif
_cod_data_source_block           C8H4K4Mo1N8O2
_cod_original_formula_sum        'C8 H4 K4 Mo1 N8 O2'
_cod_database_code               4124795
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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
N3 N-3 0.0192 0.25 -0.2118 1 0.0
K2 K+1 0.8625 0.25 0.9741 1 0.0
N2 N-3 0.1921 -0.0209 0.0499 1 0.0
C3 C+2 0.0608 0.25 -0.106 1 0.0
C4 C+2 0.2168 0.25 -0.0997 1 0.0
C6 C+2 0.1403 0.25 0.344 1 0.0
K3 K+1 0.9603 0.25 0.4791 1 0.0
Mo1 Mo+4 0.13648 0.25 0.0968 1 0.0
C1 C+2 0.0381 0.1396 0.1654 1 0.0
N5 N-3 0.3263 0.25 0.2146 1 0.0
N1 N-3 -0.0136 0.0833 0.2095 1 0.0
N4 N-3 0.2591 0.25 -0.2019 1 0.0
O1 O-2 0.889 0.0567 0.5913 1 0.0
N6 N-3 0.1381 0.25 0.4761 1 0.0
C2 C+2 0.1724 0.0729 0.0697 1 0.0
K1 K+1 0.148 0.0477 0.6903 1 0.0
C5 C+2 0.2589 0.25 0.1776 1 0.0
