#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343630.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_4343630
loop_
_publ_author_name
'Levenson, R.A.'
'Towns, R.L.R.'
_publ_section_title
;
 Crystal and molecular structure of potassium heptacyanovanadate(III)
 dihydrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              105
_journal_page_last               109
_journal_volume                  13
_journal_year                    1974
_chemical_formula_sum            'C7 H4 K4 N7 O2 V'
_chemical_name_systematic        'K4 (V (C N)7) (H2 O)2'
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.49
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.229
_cell_length_b                   9.097
_cell_length_c                   9.341
_cell_volume                     783.495
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Levenson_INOCAJ_1974_385.cif
_cod_data_source_block           C7H4K4N7O2V1
_cod_original_cell_volume        783.4945
_cod_original_sg_symbol_Hall     'C 2y (x,y,-x+z)'
_cod_original_formula_sum        'C7 H4 K4 N7 O2 V1'
_cod_database_code               4343630
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
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
N2 N-3 -0.0849 -0.1092 0.3214 1 0.0
O1 O-2 -0.3497 -0.3222 0.0016 1 0.0
N6 N-3 0.3392 0.0447 0.1126 1 0.0
V1 V+3 0 0 0 1 0.0
K1 K+1 0.257 0.4042 0.0699 1 0.0
K2 K+1 -0.1286 -0.4189 0.2789 1 0.0
C3 C+2 -0.0407 0.1932 0.1249 1 0.0
C6 C+2 0.2222 0.0186 0.074 1 0.0
N3 N-3 -0.0638 0.2976 0.1874 1 0.0
N1 N-3 0 -0.3614 0 1 0.0
C2 C+2 -0.0565 -0.071 0.2101 1 0.0
C1 C+2 0 -0.2345 0 1 0.0
