{4-Bromo-2-[(5-chloro-2-oxidophenyl)iminomethyl]phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(methanol-κ<i>O</i>)(methanolato-κ<i>O</i>)oxidovanadium(V)
Shahverdizadeh, Gholam Hossein; Ng, Seik Weng; Tiekink, Edward R. T.; Mirtamizdoust, Babak; Acta Crystallographica Section E 68 (2012) m221–m222; doi:10.1107/S160053681200311X

data_2233500
_publ_section_title
;
 {4-Bromo-2-[(5-chloro-2-oxidophenyl)iminomethyl]phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}(methanol-\k<i>O</i>)(methanolato-\k<i>O</i>)oxidovanadium(V)
;
_journal_coeditor_code           HG5167
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m221
_journal_page_last               m222
_journal_paper_doi               10.1107/S160053681200311X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[V (C13 H7 Br Cl N O2) (C H3 O) O (C H4 O)]'
_chemical_formula_moiety         'C15 H14 Br Cl N O5 V'
_chemical_formula_sum            'C15 H14 Br Cl N O5 V'
_chemical_formula_weight         454.57
_chemical_name_systematic
;
{2-[(5-Chloro-2-oxidophenyl)iminomethyl]-4-bromophenolato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}(methanol-\k<i>O</i>)(methanolato-
\k<i>O</i>)oxidovanadium(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.746(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9585(2)
_cell_length_b                   9.8949(2)
_cell_length_c                   17.3612(3)
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3154
_cell_measurement_theta_min      4.4648
_cell_volume                     1680.74(6)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6974
_diffrn_reflns_theta_full        76.51
_diffrn_reflns_theta_max         76.51
_diffrn_reflns_theta_min         4.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.422
_exptl_absorpt_correction_T_max  0.8339
_exptl_absorpt_correction_T_min  0.2545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.925
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+1.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                3125
_reflns_number_total             3453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5167.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233500
_cod_database_fobs_code          2233500