X-ray and DFT-calculated structures of a vanadyl Schiff base complex: (methanol-κ<i>O</i>)[2-methoxy-6-({2-[(2-oxido-3-methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>,<i>O</i>^1'^]oxidovanadium(IV) monohydrate
Kurzak, Krzysztof; Ejsmont, Krzysztof; Koprek, Katarzyna; Acta Crystallographica Section C 68 (2012) m161–m165; doi:10.1107/S0108270112020938

data_2018508
_publ_section_title
;
 X-ray and DFT-calculated structures of a vanadyl Schiff base complex:
 (methanol-\k<i>O</i>)[2-methoxy-6-({2-[(2-oxido-3-methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>,<i>O</i>^1'^]oxidovanadium(IV)
 monohydrate
;
_journal_coeditor_code           SK3437
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m161
_journal_page_last               m165
_journal_paper_doi               10.1107/S0108270112020938
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[V (C23 H20 N2 O4) O (C H4 O)] , H2 O'
_chemical_formula_moiety         'C24 H24 N2 O6 V, H2 O'
_chemical_formula_sum            'C24 H26 N2 O7 V'
_chemical_formula_weight         505.41
_chemical_name_systematic
;
(methanol-\k<i>O</i>)[2-methoxy-6-({2-[(2-oxido-3-
methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-
\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>,<i>O</i>^1'^]oxidovanadium(IV) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.774(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9808(2)
_cell_length_b                   34.6243(12)
_cell_length_c                   9.6740(4)
_cell_measurement_reflns_used    3633
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.92
_cell_volume                     2335.52(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0276P)^2^+1.8956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3635
_reflns_number_total             4113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3437.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018508
_cod_database_fobs_code          2018508