Crystal structure of (2-formylphenolato-κ^2^<i>O</i>,<i>O</i>')oxido(2-{[(2-oxidoethyl)imino]methyl}phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')vanadium(V)
Parimala, Sowmianarayanan; Selvam, Parasuraman; Acta Crystallographica Section E 71 (2015) m104–m105; doi:10.1107/S2056989015006477

data_2240555
_publ_section_title
;
 Crystal structure of
 (2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')oxido(2-{[(2-oxidoethyl)imino]methyl}phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')vanadium(V)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m104
_journal_page_last               m105
_journal_paper_doi               10.1107/S2056989015006477
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[V (C9 H9 N O2) (C7 H5 O2) O]'
_chemical_formula_moiety         'C16 H14 N O5 V'
_chemical_formula_sum            'C16 H14 N O5 V'
_chemical_formula_weight         351.22
_chemical_name_systematic
(2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')oxido(2-{[(2-oxidoethyl)imino]methyl}phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')vanadium(V)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 95.126(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6915(2)
_cell_length_b                   7.6542(4)
_cell_length_c                   29.1847(9)
_cell_measurement_reflns_used    7573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.80
_cell_volume                     1488.81(10)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury
(Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18824
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         2.752
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       blocks
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+1.4780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2918
_reflns_number_total             3249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2547sup1.cf
_cod_data_source_block           I
_cod_database_code               2240555
_cod_database_fobs_code          2240555
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.874
_shelx_hkl_checksum              15434
_shelx_res_checksum              84458
_shelxl_version_number           2014/6