data_8000018
_publ_section_title
;
 X-ray Analysis of Bond Elongation in VO(acac)2 at the Excited State
;
_chemical_formula_sum 'C10 H14 O5 V'
loop_
_publ_author_name
 'Manabu Hoshino'
 'Akiko Sekine'
 'Hidehiro Uekusa'
 'Yuji Ohashi'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1228
_cell_measurement_temperature  168(2)
_diffrn_ambient_temperature    168(2)
_cell_length_a       7.4028(3)
_cell_length_b       8.1907(3)
_cell_length_c       11.2311(4)
_cell_angle_alpha    72.947(1)
_cell_angle_beta     72.088(1)
_cell_angle_gamma    66.845(1)
_cell_volume           584.11
_symmetry_space_group_name_H-M    'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
V1 1 0.14199(3) 0.29188(2) 0.722526(17) 1 0.01756(6) Uani d .
O1 1 -0.00730(13) 0.11934(11) 0.76891(8) 1 0.02269(17) Uani d .
O2 1 -0.06217(13) 0.41725(11) 0.85683(8) 1 0.02206(16) Uani d .
O3 1 0.14893(13) 0.53794(11) 0.63477(8) 1 0.02226(16) Uani d .
O4 1 0.22001(13) 0.22980(11) 0.55269(8) 1 0.02166(16) Uani d .
O5 1 0.33952(14) 0.18924(13) 0.77996(8) 1 0.02784(19) Uani d .
C1 1 -0.2105(2) -0.06305(17) 0.88484(12) 1 0.0256(2) Uani d .
H1A 1 -0.335(3) -0.007(3) 0.8433(18) 1 0.038 Uiso d .
H1B 1 -0.249(3) -0.117(3) 0.9751(18) 1 0.038 Uiso d .
H1C 1 -0.116(3) -0.144(3) 0.8386(18) 1 0.038 Uiso d .
C2 1 -0.13701(17) 0.08941(15) 0.87203(11) 1 0.01926(19) Uani d .
C3 1 -0.21545(18) 0.19235(16) 0.96796(11) 1 0.0220(2) Uani d .
H3 1 -0.312(3) 0.152(2) 1.0472(16) 1 0.026 Uiso d .
C4 1 -0.17708(16) 0.35137(16) 0.95551(11) 1 0.0204(2) Uani d .
C5 1 -0.2731(2) 0.4597(2) 1.05980(13) 1 0.0299(3) Uani d .
H5A 1 -0.174(3) 0.464(3) 1.0935(19) 1 0.045 Uiso d .
H5B 1 -0.378(3) 0.422(3) 1.1243(19) 1 0.045 Uiso d .
H5C 1 -0.357(3) 0.587(3) 1.0336(19) 1 0.045 Uiso d .
C6 1 0.22682(19) 0.78463(16) 0.48312(13) 1 0.0243(2) Uani d .
H6A 1 0.112(3) 0.862(3) 0.4469(18) 1 0.036 Uiso d .
H6B 1 0.345(3) 0.793(3) 0.4167(17) 1 0.036 Uiso d .
H6C 1 0.217(3) 0.832(3) 0.5514(18) 1 0.036 Uiso d .
C7 1 0.22637(16) 0.59336(15) 0.51788(11) 1 0.01906(19) Uani d .
C8 1 0.30075(18) 0.48984(16) 0.42238(11) 1 0.0222(2) Uani d .
H8 1 0.350(2) 0.546(2) 0.3357(16) 1 0.027 Uiso d .
C9 1 0.29164(16) 0.31534(15) 0.44395(10) 1 0.01936(19) Uani d .
C10 1 0.3664(2) 0.21577(19) 0.33583(12) 1 0.0295(3) Uani d .
H10A 1 0.499(3) 0.125(3) 0.3405(19) 1 0.044 Uiso d .
H10B 1 0.377(3) 0.285(3) 0.2520(19) 1 0.044 Uiso d .
H10C 1 0.291(3) 0.156(3) 0.3387(19) 1 0.044 Uiso d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.02014(10) 0.01741(10) 0.01467(9) -0.00289(6) -0.00251(6) -0.00696(7)
O1 0.0302(4) 0.0219(4) 0.0175(4) -0.0032(3) -0.0024(3) -0.0128(3)
O2 0.0245(4) 0.0215(4) 0.0199(4) -0.0060(3) 0.0005(3) -0.0100(3)
O3 0.0277(4) 0.0200(4) 0.0195(4) -0.0047(3) -0.0012(3) -0.0107(3)
O4 0.0284(4) 0.0200(4) 0.0168(4) -0.0040(3) -0.0010(3) -0.0110(3)
O5 0.0250(4) 0.0314(5) 0.0246(4) -0.0050(4) -0.0071(3) -0.0060(4)
C1 0.0325(6) 0.0242(5) 0.0248(6) -0.0013(4) -0.0083(5) -0.0154(5)
C2 0.0212(5) 0.0190(4) 0.0185(5) 0.0005(4) -0.0080(4) -0.0078(4)
C3 0.0218(5) 0.0238(5) 0.0200(5) -0.0041(4) -0.0010(4) -0.0100(4)
C4 0.0172(4) 0.0231(5) 0.0202(5) -0.0056(4) -0.0023(4) -0.0063(4)
C5 0.0280(6) 0.0357(7) 0.0289(6) -0.0172(5) 0.0059(5) -0.0148(5)
C6 0.0282(5) 0.0174(5) 0.0275(6) -0.0029(4) -0.0061(4) -0.0090(4)
C7 0.0176(4) 0.0176(4) 0.0213(5) -0.0023(4) -0.0045(4) -0.0061(4)
C8 0.0258(5) 0.0196(5) 0.0185(5) -0.0029(4) -0.0003(4) -0.0091(4)
C9 0.0196(5) 0.0197(5) 0.0171(5) -0.0043(4) -0.0021(4) -0.0058(4)
C10 0.0427(7) 0.0255(6) 0.0198(5) -0.0087(4) 0.0009(5) -0.0138(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
V1 O5 1.5989(9)
V1 O4 1.9725(8)
V1 O2 1.9747(8)
V1 O3 1.9802(8)
V1 O1 1.9830(8)
O1 C2 1.2876(13)
O2 C4 1.2936(13)
O3 C7 1.2847(14)
O4 C9 1.2867(13)
C1 C2 1.5020(16)
C1 H1A 1.040(19)
C1 H1B 0.980(19)
C1 H1C 0.90(2)
C2 C3 1.4043(16)
C3 C4 1.3987(16)
C3 H3 1.015(17)
C4 C5 1.5054(17)
C5 H5A 0.94(2)
C5 H5B 0.97(2)
C5 H5C 0.99(2)
C6 C7 1.5005(16)
C6 H6A 0.96(2)
C6 H6B 0.968(19)
C6 H6C 0.925(19)
C7 C8 1.4054(16)
C8 C9 1.4032(16)
C8 H8 0.972(17)
C9 C10 1.5027(16)
C10 H10A 0.98(2)
C10 H10B 0.94(2)
C10 H10C 0.87(2)