<i>cis</i>-Dioxido[<i>N</i>'-(2-oxidobenzylidene)pyridinium-4-carbohydrazidato-κ^3^<i>O</i>,<i>N</i>',<i>O</i>']vanadium(V)
Shahverdizadeh, Gholam Hossein; Ng, Seik Weng; Tiekink, Edward R. T.; Mirtamizdoust, Babak; Acta Crystallographica Section E 68 (2012) m236–; doi:10.1107/S1600536812003637

data_2233742
_publ_section_title
;
 <i>cis</i>-Dioxido[<i>N</i>'-(2-oxidobenzylidene)pyridinium-4-carbohydrazidato-\k^3^<i>O</i>,<i>N</i>',<i>O</i>']vanadium(V)
;
_journal_coeditor_code           BT5805
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m236
_journal_paper_doi               10.1107/S1600536812003637
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[V (C13 H10 N3 O2) O2]'
_chemical_formula_moiety         'VO2(C13 H10 N3 O2)'
_chemical_formula_sum            'C13 H10 N3 O4 V'
_chemical_formula_weight         323.18
_chemical_name_systematic
;
<i>cis</i>-Dioxido[<i>N</i>'-(2-oxidobenzylidene)pyridinium-4-carbohydrazidato-
\k^3^<i>O</i>,<i>N</i>',<i>O</i>']vanadium(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.081(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1215(3)
_cell_length_b                   14.5243(6)
_cell_length_c                   11.9233(5)
_cell_measurement_reflns_used    5747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5697
_cell_measurement_theta_min      3.0406
_cell_volume                     1230.16(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2559
_diffrn_reflns_theta_full        76.81
_diffrn_reflns_theta_max         76.81
_diffrn_reflns_theta_min         4.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.962
_exptl_absorpt_correction_T_max  0.2750
_exptl_absorpt_correction_T_min  0.2750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.839
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0278P)^2^+7.6276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                2467
_reflns_number_total             2559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5805.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233742
_cod_database_fobs_code          2233742