#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014403.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_2014403
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 2006
_journal_volume 62
_journal_page_first m116
_journal_page_last m118
_publ_section_title
;
Racemic
cis-methoxobis(2-methyl-3-oxo-4H-pyran-4-olato)oxovanadium(V)
redetermined at 120 K: hydrogen-bonded ribbons containing R~2~^2^(7),
R~2~^2^(14) and R~4~^4^(18) rings
;
_space_group_IT_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M 'C 2/c'
loop_
_publ_author_name
'Kavitha, Savaridasson Jose'
'Panchanatheswaran, Krishnaswamy '
'Low, John N.'
'Glidewell, Christopher'
_chemical_formula_moiety 'C13 H13 O8 V'
_chemical_formula_sum 'C13 H13 O8 V'
_chemical_formula_iupac '[V (C H3 O) (C6 H5 O3)2 O]'
_chemical_formula_weight 348.17
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z+1/2'
_cell_length_a 28.007(2)
_cell_length_b 7.6637(6)
_cell_length_c 13.3083(10)
_cell_angle_alpha 90.00
_cell_angle_beta 93.937(4)
_cell_angle_gamma 90.00
_cell_volume 2849.7(4)
_cell_formula_units_Z 8
_cell_measurement_temperature 120(2)
_exptl_crystal_density_diffrn 1.623
_diffrn_ambient_temperature 120(2)
loop_
_atom_site_type_symbol
_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
V V1 0.37224(3) 0.17205(10) 0.36110(5) 0.0282(2) Uani d . 1 . .
O O11 0.54468(12) 0.4003(6) 0.3918(2) 0.0473(10) Uani d . 1 . .
C C12 0.51825(16) 0.2490(7) 0.3870(3) 0.0411(12) Uani d . 1 . .
C C121 0.54684(18) 0.0873(8) 0.3974(4) 0.0523(15) Uani d . 1 . .
C C13 0.46975(16) 0.2619(7) 0.3751(3) 0.0351(11) Uani d . 1 . .
O O13 0.44055(10) 0.1220(4) 0.3727(2) 0.0336(8) Uani d . 1 . .
C C14 0.44647(16) 0.4263(6) 0.3609(3) 0.0330(11) Uani d . 1 . .
O O14 0.40143(10) 0.4243(4) 0.3447(2) 0.0298(7) Uani d . 1 . .
C C15 0.47552(17) 0.5791(7) 0.3678(3) 0.0412(13) Uani d . 1 . .
C C16 0.52349(19) 0.5554(8) 0.3828(3) 0.0474(14) Uani d . 1 . .
O O21 0.26444(10) 0.5505(4) 0.5724(2) 0.0313(7) Uani d . 1 . .
C C22 0.26864(15) 0.4695(5) 0.4816(3) 0.0266(10) Uani d . 1 . .
C C221 0.22651(15) 0.4982(6) 0.4090(3) 0.0313(10) Uani d . 1 . .
C C23 0.30830(14) 0.3761(5) 0.4646(3) 0.0224(9) Uani d . 1 . .
O O23 0.31374(9) 0.2955(4) 0.3766(2) 0.0261(7) Uani d . 1 . .
C C24 0.34654(15) 0.3577(5) 0.5412(3) 0.0251(9) Uani d . 1 . .
O O24 0.38196(10) 0.2650(4) 0.5213(2) 0.0278(7) Uani d . 1 . .
C C25 0.34060(16) 0.4485(5) 0.6335(3) 0.0273(10) Uani d . 1 . .
C C26 0.30033(17) 0.5371(6) 0.6438(3) 0.0316(10) Uani d . 1 . .
O O31 0.35924(10) -0.0332(4) 0.4134(2) 0.0325(7) Uani d . 1 . .
C C31 0.3448(2) -0.1890(7) 0.3612(5) 0.0543(15) Uani d . 1 . .
O O41 0.35987(10) 0.1349(4) 0.2444(2) 0.0343(8) Uani d . 1 . .
H H12A 0.5582 0.0713 0.4681 0.078 Uiso calc R 1 . .
H H12B 0.5743 0.0958 0.3558 0.078 Uiso calc R 1 . .
H H12C 0.5269 -0.0125 0.3751 0.078 Uiso calc R 1 . .
H H15 0.4619 0.6925 0.3622 0.049 Uiso calc R 1 . .
H H16 0.5433 0.6563 0.3873 0.057 Uiso calc R 1 . .
H H22A 0.2314 0.6045 0.3700 0.047 Uiso calc R 1 . .
H H22B 0.1976 0.5108 0.4460 0.047 Uiso calc R 1 . .
H H22C 0.2228 0.3982 0.3632 0.047 Uiso calc R 1 . .
H H25 0.3650 0.4457 0.6866 0.033 Uiso calc R 1 . .
H H26 0.2968 0.5946 0.7061 0.038 Uiso calc R 1 . .
H H31A 0.3128 -0.2229 0.3798 0.081 Uiso calc R 1 . .
H H31B 0.3676 -0.2826 0.3796 0.081 Uiso calc R 1 . .
H H31C 0.3441 -0.1685 0.2885 0.081 Uiso calc R 1 . .
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
V1 0.0238(4) 0.0334(4) 0.0273(4) 0.0011(3) 0.0008(3) -0.0054(3)
O11 0.0266(18) 0.087(3) 0.0279(18) -0.0104(19) -0.0018(14) 0.0070(19)
C12 0.026(2) 0.074(4) 0.024(2) -0.006(3) 0.0023(19) 0.007(2)
C121 0.029(3) 0.088(4) 0.041(3) 0.012(3) 0.009(2) 0.007(3)
C13 0.026(2) 0.060(3) 0.020(2) -0.005(2) 0.0007(18) -0.003(2)
O13 0.0240(16) 0.0435(19) 0.0331(17) 0.0014(14) 0.0002(13) -0.0016(15)
C14 0.031(3) 0.055(3) 0.013(2) -0.008(2) 0.0033(18) 0.001(2)
O14 0.0255(17) 0.0385(18) 0.0248(15) -0.0041(13) -0.0013(13) 0.0032(13)
C15 0.033(3) 0.068(4) 0.022(2) -0.015(2) -0.002(2) 0.008(2)
C16 0.042(3) 0.078(4) 0.022(2) -0.021(3) -0.002(2) 0.009(3)
O21 0.0327(17) 0.0312(17) 0.0307(17) 0.0017(14) 0.0072(14) -0.0062(14)
C22 0.031(2) 0.024(2) 0.026(2) -0.0057(19) 0.0059(19) -0.0040(18)
C221 0.028(2) 0.028(2) 0.038(3) -0.0026(19) 0.002(2) -0.003(2)
C23 0.025(2) 0.020(2) 0.021(2) -0.0020(17) 0.0005(17) -0.0002(17)
O23 0.0218(14) 0.0332(17) 0.0230(15) -0.0006(12) 0.0003(12) -0.0077(12)
C24 0.026(2) 0.026(2) 0.024(2) -0.0048(19) -0.0008(17) 0.0065(18)
O24 0.0251(15) 0.0311(16) 0.0267(15) -0.0009(13) -0.0018(12) 0.0003(13)
C25 0.034(2) 0.025(2) 0.022(2) -0.007(2) -0.0023(19) 0.0006(18)
C26 0.043(3) 0.029(2) 0.023(2) -0.001(2) 0.004(2) -0.0045(19)
O31 0.0288(16) 0.0281(17) 0.0411(18) -0.0006(13) 0.0054(14) -0.0040(14)
C31 0.049(3) 0.037(3) 0.078(4) -0.004(3) 0.011(3) -0.016(3)
O41 0.0267(16) 0.049(2) 0.0272(16) -0.0005(14) 0.0009(13) -0.0102(15)
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
V1 O13 . 1.947(3) y
V1 O14 . 2.116(3) y
V1 O31 . 1.768(3) y
C13 O13 . 1.347(5) y
C14 O14 . 1.265(5) y
C12 C13 . 1.360(6) y
C13 C14 . 1.425(7) y
C14 C15 . 1.425(7) y
C15 C16 . 1.357(7) y
O11 C12 . 1.375(6) y
O11 C16 . 1.331(7) y
C12 C121 . 1.476(7) no
C121 H12A . 0.98 no
C121 H12B . 0.98 no
C121 H12C . 0.98 no
C15 H15 . 0.95 no
C16 H16 . 0.95 no
V1 O23 . 1.915(3) y
V1 O24 . 2.246(3) y
V1 O41 . 1.593(3) y
C23 O23 . 1.342(5) y
C24 O24 . 1.263(5) y
C22 C23 . 1.354(6) y
C23 C24 . 1.433(5) y
C24 C25 . 1.432(6) y
C25 C26 . 1.331(6) y
O21 C22 . 1.370(5) y
O21 C26 . 1.339(5) y
C22 C221 . 1.489(6) no
C221 H22A . 0.98 no
C221 H22B . 0.98 no
C221 H22C . 0.98 no
C25 H25 . 0.95 no
C26 H26 . 0.95 no
O31 C31 . 1.426(5) no
C31 H31A . 0.98 no
C31 H31B . 0.98 no
C31 H31C . 0.98 no
_cod_database_code 2014403