#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014296.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_2014296
loop_
_publ_author_name
'Mohanu, Antoneta'
'Trombe, Jean-Christian'
_publ_section_title
;
VF(H~2~O)~2~(C~4~O~4~): a new layer-type of diaquavanadium(III) fluoride
squarate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m16
_journal_page_last               m18
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[V (C4 O4) F (H2 O)2]'
_chemical_formula_moiety         'C4 H4 F O6 V'
_chemical_formula_sum            'C4 H4 F O6 V'
_chemical_formula_weight         218.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.019(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7790(4)
_cell_length_b                   11.2070(8)
_cell_length_c                   7.8410(7)
_cell_measurement_temperature    295
_cell_volume                     324.80(5)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.229
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
V 0.5000 0.5000 0.5000 0.01408(14) Uani d S 1 . . V
F 1.0000 0.5000 0.5000 0.0295(4) Uani d S 1 . . F
O1 0.3863(4) 0.43415(13) 0.25861(16) 0.0193(3) Uani d . 1 . . O
O2 0.3009(4) 0.32002(14) -0.11716(19) 0.0283(4) Uani d . 1 . . O
C1 0.4523(5) 0.47278(17) 0.1173(3) 0.0145(4) Uani d . 1 . . C
C2 0.4097(5) 0.41845(18) -0.0537(3) 0.0160(4) Uani d . 1 . . C
O3 0.5368(4) 0.33348(12) 0.5817(2) 0.0228(3) Uani d . 1 . . O
H3A 0.6400 0.2814 0.5305 0.027 Uiso d R 1 . . H
H3B 0.4550 0.2992 0.6634 0.027 Uiso d R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
V 0.0219(2) 0.0134(2) 0.0077(2) 0.0006(2) 0.00485(16) 0.0002(2)
F 0.0211(8) 0.0368(11) 0.0320(10) -0.0004(8) 0.0085(7) -0.0010(9)
O1 0.0299(8) 0.0215(8) 0.0081(7) -0.0066(6) 0.0077(6) -0.0017(6)
O2 0.0526(10) 0.0199(8) 0.0160(8) -0.0159(7) 0.0158(7) -0.0056(6)
C1 0.0159(9) 0.0169(11) 0.0109(9) 0.0000(7) 0.0033(7) -0.0006(7)
C2 0.0198(9) 0.0178(11) 0.0112(9) -0.0029(7) 0.0052(7) -0.0007(8)
O3 0.0404(8) 0.0153(8) 0.0174(8) 0.0050(6) 0.0167(6) 0.0024(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V F . 1.8895(2) y
V O3 . 1.9687(14) y
V O1 . 1.9932(13) y
O1 C1 . 1.262(2) y
O2 C2 . 1.244(2) y
C1 C2 . 1.451(3) y
C1 C2 3_665 1.454(3) y
O3 H3A . 0.8484 ?
O3 H3B . 0.8577 ?