#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/83/2008335.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_2008335
loop_
_publ_author_name
'Chen, Wei'
'Gao, Shan'
'Liu, Shi-Xiong'
_publ_section_title
;
Monooxovanadium(V) complexes with bidentate N-phenylbenzohydroxamate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              531
_journal_page_last               533
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[V O (C10 H9 N O3) (C13 H10 NO2)]'
_chemical_formula_moiety         'C23 H19 N2 O6 V'
_chemical_formula_sum            'C23 H19 N2 O6 V'
_chemical_formula_weight         470.34
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.868(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7200(10)
_cell_length_b                   18.274(2)
_cell_length_c                   12.5420(10)
_cell_measurement_temperature    300(2)
_cell_volume                     2153.2(4)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.451
_refine_ls_R_factor_obs          0.062
_refine_ls_wR_factor_obs         0.129
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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               2008335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
V1 0.0419(5) 0.0353(5) 0.0374(4) -0.0040(4) 0.0113(3) 0.0019(4)
O1 0.056(2) 0.034(2) 0.057(2) 0.002(2) 0.028(2) 0.006(2)
O2 0.053(2) 0.038(2) 0.069(3) 0.000(2) 0.018(2) -0.008(2)
O3 0.095(4) 0.046(3) 0.142(5) 0.004(3) 0.054(4) -0.023(3)
O4 0.041(2) 0.056(3) 0.039(2) -0.007(2) 0.0159(15) 0.006(2)
O5 0.040(2) 0.046(2) 0.037(2) -0.013(2) 0.0119(15) -0.003(2)
O6 0.062(2) 0.058(2) 0.044(2) -0.014(2) 0.009(2) 0.001(2)
N1 0.039(2) 0.033(2) 0.034(2) -0.005(2) 0.012(2) 0.003(2)
N2 0.038(2) 0.046(3) 0.040(2) -0.005(2) 0.018(2) -0.002(2)
C1 0.047(3) 0.035(3) 0.038(3) 0.008(2) 0.011(2) 0.006(2)
C2 0.056(4) 0.038(4) 0.056(4) 0.005(3) 0.005(3) -0.004(3)
C3 0.053(3) 0.050(4) 0.055(3) 0.010(3) 0.008(3) -0.009(3)
C4 0.061(4) 0.071(5) 0.060(4) 0.018(3) 0.027(3) 0.004(3)
C5 0.055(4) 0.061(4) 0.065(4) 0.004(3) 0.031(3) 0.009(3)
C6 0.057(3) 0.039(3) 0.047(3) 0.005(2) 0.017(3) 0.001(2)
C7 0.043(3) 0.045(3) 0.051(3) -0.014(3) 0.014(3) 0.004(3)
C8 0.062(3) 0.027(2) 0.049(3) -0.010(2) 0.015(3) -0.004(2)
C9 0.063(3) 0.048(4) 0.055(3) -0.004(3) 0.016(3) -0.012(3)
C10 0.075(5) 0.056(4) 0.057(4) -0.014(4) -0.003(3) -0.011(3)
C11 0.043(3) 0.035(3) 0.041(3) -0.002(2) 0.010(2) -0.001(2)
C12 0.049(3) 0.041(3) 0.039(3) 0.005(2) 0.015(2) 0.005(2)
C13 0.046(3) 0.038(3) 0.054(3) 0.006(2) 0.022(3) 0.003(2)
C14 0.067(4) 0.056(4) 0.059(4) 0.024(3) 0.031(4) 0.027(3)
C15 0.056(4) 0.100(6) 0.046(3) 0.033(4) 0.010(3) 0.026(3)
C16 0.051(4) 0.114(6) 0.044(3) -0.006(4) 0.008(3) 0.003(4)
C17 0.047(3) 0.076(5) 0.047(3) -0.014(3) 0.010(3) 0.004(3)
C18 0.038(3) 0.043(3) 0.037(2) -0.001(2) 0.008(2) 0.000(2)
C19 0.050(3) 0.046(3) 0.061(3) 0.003(3) 0.014(2) -0.006(3)
C20 0.056(4) 0.074(5) 0.079(4) 0.013(4) 0.024(3) -0.017(4)
C21 0.043(4) 0.108(7) 0.076(5) -0.002(4) 0.025(3) -0.004(4)
C22 0.059(5) 0.072(6) 0.105(6) -0.022(5) 0.026(4) 0.002(5)
C23 0.055(4) 0.052(4) 0.062(4) -0.010(3) 0.019(3) -0.011(3)
V1' 0.0382(4) 0.0376(5) 0.0343(4) -0.0043(4) 0.0081(3) 0.0034(4)
O1' 0.058(2) 0.030(2) 0.044(2) 0.000(2) 0.017(2) 0.001(2)
O2' 0.043(2) 0.047(2) 0.080(3) 0.008(2) 0.020(2) -0.008(2)
O3' 0.071(3) 0.062(3) 0.146(5) -0.001(3) 0.034(3) -0.045(3)
O4' 0.040(2) 0.047(2) 0.038(2) -0.0066(15) 0.0123(15) -0.0014(14)
O5' 0.040(2) 0.057(2) 0.033(2) -0.013(2) 0.0089(15) -0.004(2)
O6' 0.061(2) 0.063(3) 0.040(2) -0.010(2) 0.009(2) 0.013(2)
N1' 0.043(2) 0.032(2) 0.034(2) -0.002(2) 0.012(2) 0.003(2)
N2' 0.037(2) 0.045(3) 0.035(2) -0.009(2) 0.008(2) 0.000(2)
C1' 0.041(3) 0.046(3) 0.034(2) 0.007(2) 0.010(2) 0.003(2)
C2' 0.046(3) 0.047(4) 0.048(3) 0.001(3) 0.005(3) 0.000(3)
C3' 0.062(4) 0.065(4) 0.054(3) 0.020(3) 0.008(3) -0.017(3)
C4' 0.054(4) 0.074(5) 0.058(4) 0.014(3) 0.026(3) -0.005(3)
C5' 0.054(4) 0.061(4) 0.058(3) 0.000(3) 0.021(3) -0.003(3)
C6' 0.047(3) 0.040(3) 0.039(3) 0.003(2) 0.013(2) 0.000(2)
C7' 0.041(3) 0.036(3) 0.043(3) -0.004(2) 0.014(2) 0.007(2)
C8' 0.048(3) 0.038(3) 0.045(3) -0.007(2) 0.012(2) -0.008(2)
C9' 0.061(4) 0.051(4) 0.056(3) -0.003(3) 0.020(3) -0.009(3)
C10' 0.070(5) 0.050(4) 0.076(5) -0.018(3) 0.023(4) -0.017(3)
C11' 0.036(2) 0.031(3) 0.038(2) -0.001(2) 0.011(2) 0.002(2)
C12' 0.034(2) 0.046(3) 0.036(2) 0.004(2) 0.007(2) 0.004(2)
C13' 0.045(4) 0.058(4) 0.050(4) -0.002(3) 0.014(3) 0.002(3)
C14' 0.048(3) 0.075(5) 0.052(4) 0.007(3) 0.016(3) 0.026(3)
C15' 0.050(4) 0.147(8) 0.035(3) 0.008(4) 0.011(3) 0.029(4)
C16' 0.055(4) 0.132(8) 0.037(3) -0.015(4) 0.001(3) -0.008(4)
C17' 0.047(3) 0.081(5) 0.050(3) -0.005(3) 0.017(3) 0.007(3)
C18' 0.034(2) 0.040(3) 0.037(2) 0.000(2) 0.009(2) 0.002(2)
C19' 0.051(3) 0.047(4) 0.053(3) 0.002(3) 0.001(3) -0.013(3)
C20' 0.046(3) 0.094(5) 0.054(3) 0.018(4) 0.006(3) -0.014(4)
C21' 0.034(3) 0.113(7) 0.069(4) 0.002(4) 0.014(3) 0.000(4)
C22' 0.039(3) 0.064(5) 0.089(5) -0.013(3) 0.021(3) -0.002(4)
C23' 0.048(3) 0.039(4) 0.075(4) -0.006(3) 0.018(3) -0.011(3)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
V1 0.30436(9) 0.66027(4) 0.59668(6) 0.0380(2) Uani d . 1 . V
O1 0.1867(4) 0.7399(2) 0.6007(3) 0.0462(9) Uani d . 1 . O
O2 0.3516(4) 0.5642(2) 0.5532(3) 0.0530(10) Uani d . 1 . O
O3 0.2988(6) 0.4484(3) 0.5127(5) 0.090(2) Uani d . 1 . O
O4 0.2212(3) 0.6777(2) 0.4201(2) 0.0441(9) Uani d . 1 . O
O5 0.4570(4) 0.7001(2) 0.5522(2) 0.0408(8) Uani d . 1 . O
O6 0.3805(4) 0.6568(2) 0.7234(3) 0.0555(9) Uani d . 1 . O
N1 0.1230(4) 0.5994(2) 0.5957(3) 0.0349(9) Uani d . 1 . N
N2 0.4462(4) 0.7089(3) 0.4427(3) 0.0399(10) Uani d . 1 . N
C1 0.0920(6) 0.7498(3) 0.6589(4) 0.0397(12) Uani d . 1 . C
C2 0.0677(8) 0.8189(4) 0.6961(6) 0.052(2) Uani d . 1 . C
C3 -0.0323(7) 0.8301(4) 0.7532(5) 0.0535(14) Uani d . 1 . C
C4 -0.1130(8) 0.7747(4) 0.7758(5) 0.062(2) Uani d . 1 . C
C5 -0.0948(7) 0.7054(4) 0.7373(5) 0.058(2) Uani d . 1 . C
C6 0.0077(6) 0.6920(3) 0.6799(4) 0.0469(13) Uani d . 1 . C
C7 0.0232(7) 0.6203(3) 0.6367(5) 0.0462(14) Uani d . 1 . C
C8 0.1201(6) 0.5248(3) 0.5493(4) 0.0462(12) Uani d . 1 . C
C9 0.2657(6) 0.5089(3) 0.5378(4) 0.0549(14) Uani d . 1 . C
C10 0.0144(10) 0.5215(5) 0.4364(7) 0.067(2) Uani d . 1 . C
C11 0.3158(6) 0.6987(3) 0.3763(4) 0.0397(11) Uani d . 1 . C
C12 0.2815(6) 0.7176(3) 0.2577(4) 0.0423(12) Uani d . 1 . C
C13 0.3463(6) 0.7763(3) 0.2176(5) 0.0443(13) Uani d . 1 . C
C14 0.2987(8) 0.7963(4) 0.1096(5) 0.058(2) Uani d . 1 . C
C15 0.1891(7) 0.7598(4) 0.0390(5) 0.068(2) Uani d . 1 . C
C16 0.1240(7) 0.7023(5) 0.0769(5) 0.071(2) Uani d . 1 . C
C17 0.1706(6) 0.6816(4) 0.1865(5) 0.057(2) Uani d . 1 . C
C18 0.5796(5) 0.7147(3) 0.4144(4) 0.0396(12) Uani d . 1 . C
C19 0.6232(6) 0.6605(4) 0.3547(4) 0.0522(13) Uani d . 1 . C
C20 0.7500(7) 0.6676(5) 0.3265(6) 0.069(2) Uani d . 1 . C
C21 0.8334(8) 0.7263(5) 0.3599(6) 0.074(2) Uani d . 1 . C
C22 0.7897(10) 0.7802(6) 0.4211(9) 0.078(3) Uani d . 1 . C
C23 0.6635(7) 0.7762(4) 0.4474(5) 0.056(2) Uani d . 1 . C
V1' 0.21823(8) -0.00118(4) 0.92954(6) 0.0369(2) Uani d . 1 . V
O1' 0.3352(4) -0.0811(2) 0.9204(3) 0.0433(9) Uani d . 1 . O
O2' 0.1666(4) 0.0946(2) 0.9757(4) 0.0557(10) Uani d . 1 . O
O3' 0.2312(5) 0.2070(3) 1.0324(5) 0.092(2) Uani d . 1 . O
O4' 0.2844(3) -0.0206(2) 1.1056(3) 0.0413(9) Uani d . 1 . O
O5' 0.0582(4) -0.0418(2) 0.9619(3) 0.0437(9) Uani d . 1 . O
O6' 0.1540(4) 0.0080(3) 0.8004(3) 0.0556(10) Uani d . 1 . O
N1' 0.4038(4) 0.0579(2) 0.9492(3) 0.0359(9) Uani d . 1 . N
N2' 0.0567(4) -0.0481(3) 1.0703(3) 0.0390(10) Uani d . 1 . N
C1' 0.4216(6) -0.0843(3) 0.8553(4) 0.0401(12) Uani d . 1 . C
C2' 0.4374(6) -0.1507(4) 0.8034(5) 0.0482(14) Uani d . 1 . C
C3' 0.5300(7) -0.1546(4) 0.7369(5) 0.061(2) Uani d . 1 . C
C4' 0.6089(7) -0.0950(4) 0.7197(5) 0.060(2) Uani d . 1 . C
C5' 0.5982(7) -0.0306(4) 0.7721(5) 0.056(2) Uani d . 1 . C
C6' 0.5036(6) -0.0238(3) 0.8401(4) 0.0415(12) Uani d . 1 . C
C7' 0.5019(6) 0.0422(3) 0.9017(4) 0.0396(11) Uani d . 1 . C
C8' 0.4126(6) 0.1229(3) 1.0192(5) 0.0436(12) Uani d . 1 . C
C9' 0.2599(6) 0.1470(3) 1.0093(5) 0.0549(15) Uani d . 1 . C
C10' 0.5049(8) 0.1843(4) 0.9981(6) 0.065(2) Uani d . 1 . C
C11' 0.1834(5) -0.0389(3) 1.1438(4) 0.0349(10) Uani d . 1 . C
C12' 0.2030(5) -0.0510(3) 1.2626(4) 0.0392(12) Uani d . 1 . C
C13' 0.1307(8) -0.1054(4) 1.3066(6) 0.050(2) Uani d . 1 . C
C14' 0.1660(7) -0.1184(4) 1.4167(5) 0.058(2) Uani d . 1 . C
C15' 0.2722(7) -0.0801(5) 1.4860(5) 0.078(2) Uani d . 1 . C
C16' 0.3438(7) -0.0276(5) 1.4447(5) 0.077(2) Uani d . 1 . C
C17' 0.3116(6) -0.0124(4) 1.3338(5) 0.058(2) Uani d . 1 . C
C18' -0.0815(5) -0.0535(3) 1.0902(4) 0.0374(12) Uani d . 1 . C
C19' -0.1368(7) 0.0064(4) 1.1313(5) 0.053(2) Uani d . 1 . C
C20' -0.2694(6) 0.0015(5) 1.1541(5) 0.066(2) Uani d . 1 . C
C21' -0.3429(7) -0.0635(5) 1.1329(6) 0.072(2) Uani d . 1 . C
C22' -0.2908(7) -0.1226(5) 1.0881(6) 0.063(2) Uani d . 1 . C
C23' -0.1598(7) -0.1168(4) 1.0654(6) 0.054(2) Uani d . 1 . C
H2 0.106(6) 0.845(3) 0.691(4) 0.019(17) Uiso d . 1 . H
H3 -0.042(6) 0.884(3) 0.784(4) 0.054(16) Uiso d . 1 . H
H4 -0.174(6) 0.779(3) 0.819(5) 0.057(17) Uiso d . 1 . H
H5 -0.139(6) 0.659(4) 0.751(4) 0.053(15) Uiso d . 1 . H
H7 -0.036(5) 0.598(2) 0.628(3) 0.011(11) Uiso d . 1 . H
H8 0.090(5) 0.489(3) 0.603(4) 0.035(12) Uiso d . 1 . H
H10A -0.089(8) 0.536(4) 0.441(6) 0.09(2) Uiso d . 1 . H
H10B 0.039(9) 0.556(5) 0.383(7) 0.11(3) Uiso d . 1 . H
H10C 0.005(15) 0.495(8) 0.434(10) 0.16(6) Uiso d . 1 . H
H13 0.426(6) 0.802(3) 0.273(4) 0.043(14) Uiso d . 1 . H
H14 0.331(5) 0.823(3) 0.082(4) 0.029(14) Uiso d . 1 . H
H15 0.157(4) 0.775(2) -0.041(4) 0.028(11) Uiso d . 1 . H
H16 0.040(6) 0.677(3) 0.023(5) 0.064(17) Uiso d . 1 . H
H17 0.125(6) 0.645(3) 0.213(4) 0.044(15) Uiso d . 1 . H
H19 0.558(7) 0.608(4) 0.356(5) 0.08(2) Uiso d . 1 . H
H20 0.789(7) 0.628(4) 0.293(5) 0.066(19) Uiso d . 1 . H
H21 0.922(9) 0.718(4) 0.345(6) 0.10(3) Uiso d . 1 . H
H22 0.831(10) 0.805(5) 0.424(8) 0.10(4) Uiso d . 1 . H
H23 0.625(6) 0.815(3) 0.490(4) 0.042(14) Uiso d . 1 . H
H2' 0.385(5) -0.195(3) 0.826(4) 0.040(14) Uiso d . 1 . H
H3' 0.534(5) -0.200(3) 0.706(4) 0.038(14) Uiso d . 1 . H
H4' 0.670(6) -0.093(3) 0.664(5) 0.058(17) Uiso d . 1 . H
H5' 0.660(6) 0.014(4) 0.767(4) 0.060(18) Uiso d . 1 . H
H7' 0.585(5) 0.076(3) 0.905(4) 0.032(12) Uiso d . 1 . H
H8' 0.440(5) 0.102(3) 1.087(4) 0.039(14) Uiso d . 1 . H
H10' 0.600(6) 0.169(3) 1.009(4) 0.046(15) Uiso d . 1 . H
H10" 0.509(5) 0.218(3) 1.056(4) 0.040(13) Uiso d . 1 . H
H10* 0.481(6) 0.197(3) 0.911(5) 0.059(16) Uiso d . 1 . H
H13' 0.086(5) -0.121(3) 1.273(4) 0.017(16) Uiso d . 1 . H
H14' 0.130(8) -0.160(4) 1.450(6) 0.10(3) Uiso d . 1 . H
H15' 0.281(5) -0.084(3) 1.551(5) 0.041(14) Uiso d . 1 . H
H16' 0.401(7) 0.006(4) 1.483(5) 0.07(2) Uiso d . 1 . H
H17' 0.350(6) 0.025(4) 1.294(5) 0.061(18) Uiso d . 1 . H
H19' -0.102(6) 0.034(3) 1.149(5) 0.05(2) Uiso d . 1 . H
H20' -0.296(8) 0.033(4) 1.207(6) 0.09(3) Uiso d . 1 . H
H21' -0.431(10) -0.075(5) 1.156(7) 0.13(3) Uiso d . 1 . H
H22' -0.340(6) -0.166(4) 1.062(5) 0.055(18) Uiso d . 1 . H
H23' -0.133(6) -0.149(3) 1.034(4) 0.042(16) Uiso d . 1 . H
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 O6 . 1.573(3) y
V1 O1 . 1.859(4) y
V1 O5 . 1.862(3) y
V1 O2 . 1.928(4) y
V1 N1 . 2.081(4) y
V1 O4 . 2.177(3) y
O1 C1 . 1.326(6) ?
O2 C9 . 1.294(7) ?
O3 C9 . 1.216(8) ?
O4 C11 . 1.246(6) ?
O5 N2 . 1.360(5) ?
N1 C7 . 1.267(7) ?
N1 C8 . 1.481(6) ?
N2 C11 . 1.339(6) ?
N2 C18 . 1.434(6) ?
C1 C2 . 1.387(9) ?
C1 C6 . 1.402(8) ?
C2 C3 . 1.363(10) ?
C3 C4 . 1.354(10) ?
C4 C5 . 1.383(10) ?
C5 C6 . 1.393(8) ?
C6 C7 . 1.441(8) ?
C8 C9 . 1.487(8) ?
C8 C10 . 1.523(10) ?
C11 C12 . 1.480(7) ?
C12 C17 . 1.377(8) ?
C12 C13 . 1.400(8) ?
C13 C14 . 1.365(8) ?
C14 C15 . 1.371(10) ?
C15 C16 . 1.373(10) ?
C16 C17 . 1.385(8) ?
C18 C19 . 1.372(8) ?
C18 C23 . 1.388(8) ?
C19 C20 . 1.373(8) ?
C20 C21 . 1.344(11) ?
C21 C22 . 1.382(13) ?
C22 C23 . 1.352(11) ?
V1' O6' . 1.589(3) y
V1' O5' . 1.860(4) y
V1' O1' . 1.872(4) y
V1' O2' . 1.949(4) y
V1' N1' . 2.062(4) y
V1' O4' . 2.165(3) y
O1' C1' . 1.313(6) ?
O2' C9' . 1.312(7) ?
O3' C9' . 1.185(8) ?
O4' C11' . 1.244(6) ?
O5' N2' . 1.369(5) ?
N1' C7' . 1.280(6) ?
N1' C8' . 1.466(6) ?
N2' C11' . 1.346(6) ?
N2' C18' . 1.431(6) ?
C1' C6' . 1.404(8) ?
C1' C2' . 1.405(8) ?
C2' C3' . 1.377(9) ?
C3' C4' . 1.381(10) ?
C4' C5' . 1.365(9) ?
C5' C6' . 1.410(8) ?
C6' C7' . 1.437(7) ?
C8' C10' . 1.501(8) ?
C8' C9' . 1.523(8) ?
C11' C12' . 1.470(7) ?
C12' C17' . 1.387(8) ?
C12' C13' . 1.409(9) ?
C13' C14' . 1.355(9) ?
C14' C15' . 1.360(10) ?
C15' C16' . 1.363(11) ?
C16' C17' . 1.374(8) ?
C18' C23' . 1.376(8) ?
C18' C19' . 1.376(9) ?
C19' C20' . 1.393(9) ?
C20' C21' . 1.375(12) ?
C21' C22' . 1.374(11) ?
C22' C23' . 1.378(9) ?