(Methanol-κ<i>O</i>)(methanolato-κ<i>O</i>)oxido{<i>N</i>'-[1-(2-oxidonaphthalen-1-yl-κ<i>O</i>)ethylidene]nicotinohydrazidato-κ^2^<i>N</i>',<i>O</i>}vanadium(V)
Chen-Yi Wang; Juan-Juan Hu; Hai-Yu Tu; Pei-Fei Zhu; Su-Jun Sheng; Acta Crystallographica, Section E 67 (2011) m1475–m1476; doi:10.1107/S1600536811039766

data_2231391
_publ_section_title
;
 (Methanol-\k<i>O</i>)(methanolato-\k<i>O</i>)oxido{<i>N</i>'-[1-(2-oxidonaphthalen-1-yl-\k<i>O</i>)ethylidene]nicotinohydrazidato-\k^2^<i>N</i>',<i>O</i>}vanadium(V)
;
_journal_coeditor_code           HB6424
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1475
_journal_page_last               m1476
_journal_paper_doi               10.1107/S1600536811039766
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[V (C18 H13 N3 O2) (C H3 O) O (C H4 O)]'
_chemical_formula_moiety         'C20 H20 N3 O5 V'
_chemical_formula_sum            'C20 H20 N3 O5 V'
_chemical_formula_weight         433.33
_chemical_name_systematic
;
(Methanol-\k<i>O</i>)(methanolato-\k<i>O</i>)oxido{<i>N</i>'-[1-(2-
oxidonaphthalen-1-yl-\k<i>O</i>)ethylidene]nicotinohydrazidato-
\k^2^<i>N</i>',<i>O</i>}vanadium(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                92.3120(10)
_cell_angle_beta                 95.418(2)
_cell_angle_gamma                105.481(2)
_cell_formula_units_Z            2
_cell_length_a                   8.056(2)
_cell_length_b                   8.931(3)
_cell_length_c                   14.204(3)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     978.2(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 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6564
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0426P)^2^+0.4135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                3350
_reflns_number_total             4117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6424.cif
_cod_data_source_block           I
_cod_original_cell_volume        978.2(4)
_cod_database_code               2231391
_cod_database_fobs_code          2231391