#------------------------------------------------------------------------------
#$Date: 2011-03-31 13:48:06 +0200 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010366.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_2010366
loop_
_publ_author_name
'Shuter, Edward'
'Rettig, Steven J.'
'Orvig, Chris'
_publ_section_title
;
Bis(2,4-pentanedionato)oxovanadium(IV), a Redetermination
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              12
_journal_page_last               14
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H14 O5 V'
_chemical_formula_structural     '(C5 H7 O2)2 V O'
_chemical_formula_sum            'C10 H14 O5 V'
_chemical_formula_weight         265.16
_chemical_name_common            'Vanadyl bis(acetylacetonate)'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.507(8)
_cell_angle_beta                 113.336(7)
_cell_angle_gamma                73.187(7)
_cell_formula_units_Z            2
_cell_length_a                   8.2116(7)
_cell_length_b                   11.2290(10)
_cell_length_c                   7.5178(9)
_cell_measurement_temperature    294
_cell_volume                     592.90(10)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.485
_refine_ls_R_factor_obs          0.037
_refine_ls_wR_factor_obs         0.035
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010366
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
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(1) 0.0363(2) 0.0296(2) 0.0407(2) -0.00810(10) 0.01480(10) 0.00410(10)
O(1) 0.0385(8) 0.0322(7) 0.0547(9) -0.0090(6) 0.0207(7) 0.0019(6)
O(2) 0.0369(7) 0.0366(7) 0.0524(9) -0.0100(6) 0.0195(7) 0.0031(6)
O(3) 0.0416(8) 0.0401(8) 0.0471(9) -0.0142(6) 0.0188(7) 0.0000(7)
O(4) 0.0437(8) 0.0334(7) 0.0565(9) -0.0084(6) 0.0245(7) 0.0058(7)
O(5) 0.0568(10) 0.0469(9) 0.0476(9) -0.0107(7) 0.0109(8) 0.0141(7)
C(1) 0.057(2) 0.0370(10) 0.082(2) -0.0190(10) 0.031(2) -0.0020(10)
C(2) 0.0390(10) 0.0334(10) 0.0380(10) -0.0084(8) 0.0106(9) 0.0058(8)
C(3) 0.0390(10) 0.0350(10) 0.0490(10) -0.0055(9) 0.0182(10) 0.0010(9)
C(4) 0.0332(10) 0.0420(10) 0.0307(10) -0.0051(8) 0.0098(8) 0.0102(8)
C(5) 0.0370(10) 0.0530(10) 0.057(2) -0.0060(10) 0.0200(10) 0.0090(10)
C(6) 0.069(2) 0.054(2) 0.056(2) -0.0320(10) 0.026(2) -0.0100(10)
C(7) 0.0440(10) 0.0370(10) 0.0330(10) -0.0119(9) 0.0112(9) 0.0053(8)
C(8) 0.0500(10) 0.0400(10) 0.0420(10) -0.0091(10) 0.0220(10) 0.0014(9)
C(9) 0.0370(10) 0.0338(10) 0.0420(10) -0.0005(8) 0.0153(9) 0.0154(9)
C(10) 0.0500(10) 0.0450(10) 0.063(2) -0.0020(10) 0.0320(10) 0.0140(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
V(1) 0.29030(5) 0.22315(3) 0.35637(5) 0.03519(9) Uani ? ?
O(1) 0.2298(2) 0.05250(10) 0.2778(2) 0.0412(4) Uani ? ?
O(2) 0.5343(2) 0.13710(10) 0.3499(2) 0.0412(4) Uani ? ?
O(3) 0.4157(2) 0.35830(10) 0.5587(2) 0.0423(4) Uani ? ?
O(4) 0.1216(2) 0.26850(10) 0.5049(2) 0.0425(4) Uani ? ?
O(5) 0.1880(2) 0.27900(10) 0.1634(2) 0.0512(5) Uani ? ?
C(1) 0.2163(4) -0.1638(3) 0.1322(5) 0.0575(8) Uani ? ?
C(2) 0.3156(3) -0.0556(2) 0.2081(3) 0.0372(5) Uani ? ?
C(3) 0.4877(3) -0.0749(2) 0.2012(3) 0.0418(6) Uani ? ?
C(4) 0.5907(3) 0.0203(2) 0.2754(3) 0.0354(5) Uani ? ?
C(5) 0.7800(3) -0.0125(3) 0.2768(4) 0.0482(7) Uani ? ?
C(6) 0.4617(5) 0.5592(3) 0.7725(5) 0.0587(9) Uani ? ?
C(7) 0.3527(3) 0.4552(2) 0.6755(3) 0.0382(5) Uani ? ?
C(8) 0.1972(3) 0.4653(2) 0.7143(3) 0.0432(6) Uani ? ?
C(9) 0.0934(3) 0.3703(2) 0.6354(3) 0.0363(5) Uani ? ?
C(10) -0.0568(3) 0.3817(2) 0.7075(4) 0.0491(7) Uani ? ?
H(1) 0.168(5) -0.158(3) 0.205(6) 0.13(2) Uani ? ?
H(2) 0.137(5) -0.162(3) -0.009(6) 0.150(10) Uani ? ?
H(3) 0.279(4) -0.239(3) 0.119(5) 0.100(10) Uani ? ?
H(4) 0.537(3) -0.159(2) 0.144(3) 0.064(7) Uani ? ?
H(5) 0.819(3) 0.055(2) 0.289(4) 0.071(9) Uani ? ?
H(6) 0.861(4) -0.051(3) 0.384(4) 0.086(9) Uani ? ?
H(7) 0.790(3) -0.077(3) 0.170(4) 0.083(9) Uani ? ?
H(8) 0.570(5) 0.533(3) 0.853(5) 0.120(10) Uani ? ?
H(9) 0.452(5) 0.600(3) 0.684(6) 0.14(2) Uani ? ?
H(10) 0.414(4) 0.626(3) 0.856(5) 0.110(10) Uani ? ?
H(11) 0.162(3) 0.540(2) 0.804(3) 0.056(7) Uani ? ?
H(12) -0.155(4) 0.337(3) 0.605(4) 0.084(9) Uani ? ?
H(13) -0.010(4) 0.340(3) 0.812(4) 0.085(9) Uani ? ?
H(14) -0.107(3) 0.470(2) 0.751(3) 0.062(7) Uani ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V(1) O(1) ? ? 1.9670(10) yes
V(1) O(2) ? ? 1.9690(10) yes
V(1) O(3) ? ? 1.9680(10) yes
V(1) O(4) ? ? 1.9700(10) yes
V(1) O(5) ? ? 1.584(2) yes
O(1) C(2) ? ? 1.280(2) yes
O(2) C(4) ? ? 1.279(2) yes
O(3) C(7) ? ? 1.285(2) yes
O(4) C(9) ? ? 1.280(2) yes
C(1) C(2) ? ? 1.495(3) yes
C(2) C(3) ? ? 1.385(3) yes
C(3) C(4) ? ? 1.393(3) yes
C(4) C(5) ? ? 1.486(3) yes
C(6) C(7) ? ? 1.497(3) yes
C(7) C(8) ? ? 1.386(3) yes
C(8) C(9) ? ? 1.392(3) yes
C(9) C(10) ? ? 1.492(3) yes