data_2008334 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 531 _journal_page_last 533 _publ_section_title ; Monooxovanadium(V) complexes with bidentate N-phenylbenzohydroxamate ; loop_ _publ_author_name 'Chen, Wei' 'Gao, Shan' 'Liu, Shi-Xiong' _chemical_formula_moiety 'C25 H22 N3 O5 V' _chemical_formula_sum 'C25 H22 N3 O5 V' _chemical_formula_iupac '[V O (C12 H12 N2 O2) (C13 H10 N O2)]' _chemical_formula_weight 495.40 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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' _cell_length_a 13.0030(10) _cell_length_b 8.8836(6) _cell_length_c 20.196(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.065(8) _cell_angle_gamma 90.00 _cell_volume 2323.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 300(2) _exptl_crystal_density_diffrn 1.416 _diffrn_ambient_temperature 300(2) _refine_ls_R_factor_obs 0.056 _refine_ls_wR_factor_obs 0.109 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 0.78787(3) 0.11741(5) 0.08962(2) 0.03574(12) Uani d . 1 . V O1 0.82939(13) -0.0620(2) 0.13306(8) 0.0444(4) Uani d . 1 . O O2 0.69661(12) 0.2268(2) 0.02634(7) 0.0421(4) Uani d . 1 . O O3 0.78937(12) -0.0357(2) 0.00149(8) 0.0404(4) Uani d . 1 . O O4 0.89657(12) 0.1826(2) 0.04255(7) 0.0397(4) Uani d . 1 . O O5 0.81395(14) 0.2277(2) 0.15044(8) 0.0512(5) Uani d . 1 . O N1 0.64288(14) 0.0593(2) 0.11179(9) 0.0355(4) Uani d . 1 . N N2 0.55992(15) 0.1184(2) 0.07130(9) 0.0408(5) Uani d . 1 . N N3 0.89549(15) 0.1461(2) -0.02368(9) 0.0382(5) Uani d . 1 . N C1 0.8727(3) -0.2110(4) 0.2284(2) 0.0603(8) Uani d . 1 . C C2 0.7968(2) -0.1154(3) 0.18825(11) 0.0412(5) Uani d . 1 . C C3 0.6997(2) -0.0927(3) 0.20461(11) 0.0436(6) Uani d . 1 . C C4 0.6205(2) -0.0214(3) 0.16287(11) 0.0409(6) Uani d . 1 . C C5 0.5102(2) -0.0429(5) 0.1773(2) 0.0567(8) Uani d . 1 . C C6 0.5969(2) 0.2064(3) 0.02803(11) 0.0389(5) Uani d . 1 . C C7 0.5267(2) 0.2872(3) -0.02139(11) 0.0415(6) Uani d . 1 . C C8 0.4212(2) 0.2575(3) -0.02709(13) 0.0487(6) Uani d . 1 . C C9 0.3563(3) 0.3351(4) -0.0721(2) 0.0610(8) Uani d . 1 . C C10 0.3941(3) 0.4427(4) -0.1122(2) 0.0647(9) Uani d . 1 . C C11 0.4983(3) 0.4732(4) -0.10762(14) 0.0616(8) Uani d . 1 . C C12 0.5648(2) 0.3954(3) -0.06208(13) 0.0485(6) Uani d . 1 . C C13 0.8382(2) 0.0247(3) -0.04165(11) 0.0353(5) Uani d . 1 . C C14 0.8370(2) -0.0384(3) -0.10972(11) 0.0389(5) Uani d . 1 . C C15 0.7494(2) -0.1164(4) -0.13433(14) 0.0547(7) Uani d . 1 . C C16 0.7450(3) -0.1816(4) -0.1964(2) 0.0697(9) Uani d . 1 . C C17 0.8279(3) -0.1714(4) -0.23347(15) 0.0678(9) Uani d . 1 . C C18 0.9155(3) -0.0972(4) -0.20918(14) 0.0579(8) Uani d . 1 . C C19 0.9201(2) -0.0296(3) -0.14767(13) 0.0465(6) Uani d . 1 . C C20 0.9306(2) 0.2683(3) -0.06255(11) 0.0371(5) Uani d . 1 . C C21 1.0289(2) 0.3223(3) -0.04833(13) 0.0456(6) Uani d . 1 . C C22 1.0592(2) 0.4499(3) -0.0810(2) 0.0550(7) Uani d . 1 . C C23 0.9919(3) 0.5190(4) -0.1271(2) 0.0625(8) Uani d . 1 . C C24 0.8952(3) 0.4617(4) -0.1416(2) 0.0720(10) Uani d . 1 . C C25 0.8634(3) 0.3359(4) -0.10905(14) 0.0566(7) Uani d . 1 . C H1A 0.843(3) -0.248(4) 0.2666(17) 0.090(11) Uiso d . 1 . H H1B 0.936(3) -0.162(5) 0.2398(19) 0.115(15) Uiso d . 1 . H H1C 0.886(3) -0.299(5) 0.2054(18) 0.107(14) Uiso d . 1 . H H3 0.6789(19) -0.138(3) 0.2427(12) 0.050(7) Uiso d . 1 . H H5A 0.480(3) 0.048(5) 0.187(2) 0.121(16) Uiso d . 1 . H H5B 0.473(3) -0.086(4) 0.1391(19) 0.100(13) Uiso d . 1 . H H5C 0.508(2) -0.092(4) 0.2178(17) 0.079(10) Uiso d . 1 . H H8 0.3967(19) 0.184(3) 0.0027(12) 0.046(7) Uiso d . 1 . H H9 0.293(2) 0.311(3) -0.0760(14) 0.059(9) Uiso d . 1 . H H10 0.350(2) 0.500(3) -0.1441(14) 0.067(9) Uiso d . 1 . H H11 0.528(2) 0.554(3) -0.1315(14) 0.060(9) Uiso d . 1 . H H12 0.634(2) 0.417(3) -0.0561(12) 0.040(7) Uiso d . 1 . H H15 0.695(2) -0.123(3) -0.1092(14) 0.063(9) Uiso d . 1 . H H16 0.685(3) -0.238(4) -0.2094(17) 0.094(12) Uiso d . 1 . H H17 0.824(3) -0.224(4) -0.2740(17) 0.102(12) Uiso d . 1 . H H18 0.971(3) -0.095(4) -0.2315(16) 0.090(12) Uiso d . 1 . H H19 0.977(2) 0.018(3) -0.1314(12) 0.047(8) Uiso d . 1 . H H21 1.073(2) 0.280(3) -0.0163(13) 0.062(9) Uiso d . 1 . H H22 1.121(2) 0.491(3) -0.0669(13) 0.057(9) Uiso d . 1 . H H23 1.008(2) 0.610(3) -0.1461(14) 0.063(8) Uiso d . 1 . H H24 0.854(2) 0.502(4) -0.1712(15) 0.062(9) Uiso d . 1 . H H25 0.798(2) 0.306(3) -0.1162(12) 0.051(8) Uiso d . 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 V1 0.0397(2) 0.0391(2) 0.0291(2) -0.0035(2) 0.00662(14) 0.0023(2) O1 0.0460(10) 0.0519(10) 0.0361(8) 0.0043(8) 0.0078(7) 0.0103(8) O2 0.0422(9) 0.0453(10) 0.0395(9) 0.0017(8) 0.0078(7) 0.0096(8) O3 0.0446(9) 0.0398(9) 0.0376(8) -0.0048(8) 0.0090(7) 0.0030(8) O4 0.0428(9) 0.0473(10) 0.0295(8) -0.0108(8) 0.0054(7) -0.0002(7) O5 0.0582(11) 0.0595(12) 0.0372(9) -0.0178(9) 0.0111(8) -0.0080(8) N1 0.0393(10) 0.0348(10) 0.0328(9) -0.0014(9) 0.0058(8) -0.0011(8) N2 0.0420(11) 0.0411(11) 0.0394(10) -0.0014(10) 0.0041(8) 0.0029(10) N3 0.0421(11) 0.0438(12) 0.0293(9) -0.0056(9) 0.0067(8) 0.0013(8) C1 0.071(2) 0.064(2) 0.047(2) 0.011(2) 0.007(2) 0.017(2) C2 0.0531(14) 0.0391(13) 0.0317(11) -0.0021(12) 0.0050(10) 0.0020(11) C3 0.057(2) 0.045(2) 0.0302(11) -0.0023(12) 0.0105(11) 0.0089(11) C4 0.0466(14) 0.0412(14) 0.0361(12) -0.0050(12) 0.0112(10) -0.0030(11) C5 0.050(2) 0.071(2) 0.052(2) -0.007(2) 0.0170(14) 0.007(2) C6 0.0444(14) 0.0359(13) 0.0368(12) 0.0022(11) 0.0051(10) -0.0060(10) C7 0.0515(15) 0.0375(13) 0.0353(12) 0.0057(12) 0.0020(10) -0.0054(10) C8 0.054(2) 0.044(2) 0.0471(15) 0.0005(13) -0.0009(12) -0.0053(13) C9 0.058(2) 0.057(2) 0.064(2) 0.008(2) -0.014(2) -0.012(2) C10 0.076(2) 0.058(2) 0.056(2) 0.016(2) -0.018(2) 0.000(2) C11 0.090(3) 0.049(2) 0.045(2) 0.004(2) -0.001(2) 0.0058(14) C12 0.058(2) 0.043(2) 0.0434(13) 0.0022(14) 0.0019(12) 0.0004(12) C13 0.0339(12) 0.0374(13) 0.0346(11) 0.0038(10) 0.0030(9) 0.0041(10) C14 0.0402(13) 0.0426(14) 0.0337(11) 0.0073(11) 0.0023(10) 0.0012(10) C15 0.0455(15) 0.068(2) 0.0510(15) -0.001(2) 0.0045(12) -0.0094(15) C16 0.060(2) 0.086(2) 0.061(2) -0.003(2) -0.008(2) -0.022(2) C17 0.080(2) 0.081(2) 0.042(2) 0.016(2) 0.001(2) -0.018(2) C18 0.064(2) 0.065(2) 0.0464(15) 0.012(2) 0.0157(14) -0.0053(14) C19 0.0458(15) 0.053(2) 0.0422(13) 0.0048(13) 0.0103(11) -0.0005(12) C20 0.0420(13) 0.0377(13) 0.0329(11) -0.0012(11) 0.0109(10) 0.0025(10) C21 0.0447(14) 0.0443(15) 0.0487(15) 0.0013(13) 0.0085(12) 0.0041(12) C22 0.056(2) 0.046(2) 0.065(2) -0.0092(15) 0.0190(15) -0.0024(15) C23 0.096(3) 0.039(2) 0.055(2) -0.010(2) 0.020(2) 0.0066(14) C24 0.092(3) 0.055(2) 0.065(2) -0.005(2) -0.016(2) 0.021(2) C25 0.057(2) 0.056(2) 0.055(2) -0.006(2) -0.0076(14) 0.0125(14) 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 O5 . 1.585(2) y V1 O4 . 1.864(2) y V1 O1 . 1.876(2) y V1 O2 . 1.928(2) y V1 N1 . 2.042(2) y V1 O3 . 2.242(2) y O1 C2 . 1.315(3) ? O2 C6 . 1.312(3) ? O3 C13 . 1.244(3) ? O4 N3 . 1.375(2) ? N1 C4 . 1.310(3) ? N1 N2 . 1.397(3) ? N2 C6 . 1.297(3) ? N3 C13 . 1.342(3) ? N3 C20 . 1.437(3) ? C1 C2 . 1.487(4) ? C2 C3 . 1.348(3) ? C3 C4 . 1.421(3) ? C4 C5 . 1.501(4) ? C6 C7 . 1.477(3) ? C7 C12 . 1.384(4) ? C7 C8 . 1.392(4) ? C8 C9 . 1.371(4) ? C9 C10 . 1.371(5) ? C10 C11 . 1.377(5) ? C11 C12 . 1.390(4) ? C13 C14 . 1.484(3) ? C14 C19 . 1.380(3) ? C14 C15 . 1.388(4) ? C15 C16 . 1.378(4) ? C16 C17 . 1.369(5) ? C17 C18 . 1.369(5) ? C18 C19 . 1.377(4) ? C20 C25 . 1.364(4) ? C20 C21 . 1.372(4) ? C21 C22 . 1.386(4) ? C22 C23 . 1.365(4) ? C23 C24 . 1.365(5) ? C24 C25 . 1.379(4) ?