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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/1/52/90/1529048.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_1529048
loop_
_publ_author_name
'Yucesan, G.'
'Golub, V.'
'O'Connor, C.J.O.'
'Zubieta, J.'
_publ_section_title
;
 Hydrothermal synthesis and structure of a thee-dimensional trimetallic
 oxide, Na2 [Cu V2 O2 (H2 O)2 (O3 P C H2 P O3)2]
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              1637
_journal_page_last               1642
_journal_volume                  359
_journal_year                    2006
_chemical_formula_sum            'C2 H4 Cu0.823 Na2 O16 P4 V2'
_chemical_name_systematic        'Na2 (Cu V2 O2 (H2 O)2 (O3 P C H2 P O3)2)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.364
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2847
_cell_length_b                   10.8944
_cell_length_c                   11.178
_cell_volume                     747.585
_citation_journal_id_ASTM        ICHAA3
_cod_data_source_file            Yucesan_ICHAA3_2006_768.cif
_cod_data_source_block           C2Cu0.823H4Na2O16P4V2
_cod_original_cell_volume        747.5853
_cod_original_formula_sum        'C2 Cu0.823 H4 Na2 O16 P4 V2'
_cod_database_code               1529048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
Na1 Na+1 0.011 0.59676 -0.17529 1 0.0
O2 O-2 -0.2821 0.6132 -0.0637 0.276 0.0
H2 H+1 0.323 0.665 0.26 1 0.0
Cu1 Cu+2 0.5 0.5 0 0.823 0.0
C1 C-4 0.4218 0.7157 0.229 1 0.0
H1 H+1 0.44 0.791 0.276 1 0.0
O3 O-2 -0.1736 0.9851 0.1245 1 0.0
P2 P+5 0.68284 0.64191 0.24825 1 0.0
O9 O-2 0.1034 0.8187 0.058 1 0.0
V2 V+4 -0.2023 0.8514 0.0587 0.195 0.0
O8 O-2 -0.1658 0.7351 0.2046 1 0.0
O7 O-2 -0.5182 0.8329 0.0265 1 0.0
P1 P+5 0.317 0.75113 0.07095 1 0.0
O1 O-2 -0.2325 0.6569 -0.037 0.724 0.0
O6 O-2 0.2872 0.6284 0.0015 1 0.0
V1 V+4 -0.20881 0.79328 0.03098 0.805 0.0
O5 O-2 -0.2316 0.894 -0.1192 1 0.0
O4 O-2 0.6553 0.526 0.1682 1 0.0
