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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/4/03/16/4031607.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_4031607
loop_
_publ_author_name
'Donovan, W.F.'
'Smith, P.W.'
_publ_section_title
;
 Crystal and Molecular Structures of Aquahalogenovanadium (III) Complexes.
 Part I. X-Ray Crystal Structure of
 trans-Tetrakis-aquadibromovanadium(III) Bromide Dihydrate and the
 Isomorphous Chloro-compound
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              894
_journal_page_last               896
_journal_volume                  1975
_journal_year                    1975
_chemical_formula_sum            'Cl3 H12 O6 V'
_chemical_name_systematic        '(V Cl2 (H2 O)4) Cl (H2 O)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                 98.8
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.43
_cell_length_b                   6.439
_cell_length_c                   11.901
_cell_volume                     486.934
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Donovan_JCDTBI_1975_1811.cif
_cod_data_source_block           H12Cl3O6V1
_cod_original_cell_volume        486.9341
_cod_original_formula_sum        'H12 Cl3 O6 V1'
_cod_database_code               4031607
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
Cl2 Cl-1 0.2707 -0.0293 0.1577 1 0.0
O1 O-2 0.7813 0.0097 0.2979 1 0.0
Cl1 Cl-1 0.5 0 0.5 1 0.0
V1 V+3 0 0 0 1 0.0
O2 O-2 0.1931 0.149 -0.0927 1 0.0
O3 O-2 -0.0761 0.2621 0.0656 1 0.0
