#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117499.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_7117499
loop_
_publ_author_name
'Hursthouse, M.B.'
'Galas, A.M.R.'
_publ_section_title
;
 X-Ray Crystal Structure of K5 (Nb (C N)8) and a Change in the Structure
 of (Nb (C N)8)(5-) in Solution
;
_journal_name_full
;
Journal of the Chemical Society. Chemical Communications (1972-)
;
_journal_page_first              1167
_journal_page_last               1168
_journal_volume                  1980
_journal_year                    1980
_chemical_formula_sum            'C8 K5 N8 Nb'
_chemical_name_systematic        'K5 (Nb (C N)8)'
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.22
_cell_length_b                   9.22
_cell_length_c                   9.144
_cell_volume                     777.317
_citation_journal_id_ASTM        JCCCAT
_cod_data_source_file            Hursthouse_JCCCAT_1980_82.cif
_cod_data_source_block           C8K5N8Nb1
_cod_original_cell_volume        777.3168
_cod_original_formula_sum        'C8 K5 N8 Nb1'
_cod_database_code               7117499
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+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
C1 C+2 0.2266 -0.0656 0.0597 1 0.0
Nb1 Nb+3 0 0 0 1 0.0
N1 N-3 0.3455 -0.1001 0.0815 1 0.0
C2 C+2 0.0353 0.1367 0.2049 1 0.0
N2 N-3 0.0475 0.2027 0.3112 1 0.0
K1 K+1 0 0.5 0.25 1 0.0
K2 K+1 0.3734 0.2326 0.1048 1 0.0
