(Ethanolato-κ<i>O</i>)[<i>N</i>'-(3-methoxy-2-oxidobenzylidene-κ<i>O</i>^2^)benzohydrazidato-κ^2^<i>N</i>',<i>O</i>]oxidovanadium(V)
Chen, Xiao-Hua; Wu, Qiong-Jie; Chen, Li-Juan; Yang, Ming-Xing; Acta Crystallographica Section E 68 (2012) m1101–m1102; doi:10.1107/S1600536812032229

data_2236029
_publ_section_title
;
 (Ethanolato-\k<i>O</i>)[<i>N</i>'-(3-methoxy-2-oxidobenzylidene-\k<i>O</i>^2^)benzohydrazidato-\k^2^<i>N</i>',<i>O</i>]oxidovanadium(V)
;
_journal_coeditor_code           XU5587
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1101
_journal_page_last               m1102
_journal_paper_doi               10.1107/S1600536812032229
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[V (C15 H12 N2 O4) (C2 H5 O) O]'
_chemical_formula_moiety         'C17 H17 N2 O6 V'
_chemical_formula_sum            'C17 H17 N2 O6 V'
_chemical_formula_weight         396.27
_chemical_name_systematic
;
(Ethanolato-\k<i>O</i>)[<i>N</i>'-(3-methoxy-2-
oxidobenzylidene-\k<i>O</i>^2^)benzohydrazidato-
\k^2^<i>N</i>',<i>O</i>]oxidovanadium(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.107(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.808(5)
_cell_length_b                   6.606(2)
_cell_length_c                   16.693(8)
_cell_measurement_reflns_used    3243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.32
_cell_volume                     1738.7(11)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15371
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.3657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                3243
_reflns_number_total             3968
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5587.cif
_cod_data_source_block           I
_cod_original_cell_volume        1738.6(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236029
_cod_database_fobs_code          2236029