(Methanolato-κ<i>O</i>)[<i>N</i>'-(3-methoxy-2-oxidobenzylidene-κ<i>O</i>^2^)-4-nitrobenzohydrazidato-κ^2^<i>N</i>',<i>O</i>]oxidovanadium(V)
Wang, Chen-Yi; Tu, Hai-Yu; Zhu, Pei-Fei; Sheng, Su-Jun; Acta Crystallographica Section E 67 (2011) m1495–; doi:10.1107/S1600536811040207

data_2232434
_publ_section_title
;
 (Methanolato-\k<i>O</i>)[<i>N</i>'-(3-methoxy-2-oxidobenzylidene-\k<i>O</i>^2^)-4-nitrobenzohydrazidato-\k^2^<i>N</i>',<i>O</i>]oxidovanadium(V)
;
_journal_coeditor_code           QM2033
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1495
_journal_paper_doi               10.1107/S1600536811040207
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[V (C15 H11 N3 O5) (C H3 O) O]'
_chemical_formula_moiety         'C16 H14 N3 O7 V'
_chemical_formula_sum            'C16 H14 N3 O7 V'
_chemical_formula_weight         411.24
_chemical_name_systematic
;
(Methanolato-\k<i>O</i>)[<i>N</i>'-(3-methoxy-2-oxidobenzylidene-\
\k<i>O</i>^2^)-4-nitrobenzohydrazidato-\k^2^<i>N</i>',<i>O</i>]oxidovanadium(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.111(2)
_cell_angle_beta                 87.998(2)
_cell_angle_gamma                86.473(2)
_cell_formula_units_Z            2
_cell_length_a                   6.410(3)
_cell_length_b                   10.253(3)
_cell_length_c                   13.490(3)
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      3.0
_cell_volume                     837.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6739
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.8827
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.6271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2686
_reflns_number_total             3538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        837.2(5)
_cod_database_code               2232434
_cod_database_fobs_code          2232434