[<i>N</i>'-(5-Bromo-2-oxidobenzylidene-κ<i>O</i>)-2-chlorobenzohydrazidato-κ^2^<i>N</i>',<i>O</i>](methanol-κ<i>O</i>)(methanolato-κ<i>O</i>)oxidovanadium(V)
Wang, Fu-Ming; Acta Crystallographica Section E 67 (2011) m433–m434; doi:10.1107/S1600536811008774

data_2229809
_publ_section_title
;
 [<i>N</i>'-(5-Bromo-2-oxidobenzylidene-\k<i>O</i>)-2-chlorobenzohydrazidato-\k^2^<i>N</i>',<i>O</i>](methanol-\k<i>O</i>)(methanolato-\k<i>O</i>)oxidovanadium(V)
;
_journal_coeditor_code           QM2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m433
_journal_page_last               m434
_journal_paper_doi               10.1107/S1600536811008774
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[V (C14 H8 Br Cl N2 O2) (C H3 O) O (C H4 O)]'
_chemical_formula_moiety         'C16 H15 Br Cl N2 O5 V'
_chemical_formula_sum            'C16 H15 Br Cl N2 O5 V'
_chemical_formula_weight         481.60
_chemical_name_systematic
;
[<i>N</i>'-(5-Bromo-2-oxidobenzylidene-\k<i>O</i>)-2-
chlorobenzohydrazidato-\k^2^<i>N</i>',<i>O</i>](methanol-
\k<i>O</i>)(methanolato-\k<i>O</i>)oxidovanadium(V)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.854(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.09(2)
_cell_length_b                   7.992(6)
_cell_length_c                   20.163(14)
_cell_measurement_reflns_used    1798
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     3845(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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9750
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  0.5691
_exptl_absorpt_correction_T_min  0.4912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4081
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                2266
_reflns_number_total             4081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2003.cif
_cod_data_source_block           I
_cod_original_cell_volume        3844(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229809