A new Mo^VI^ Schiff base complex: methanol[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)benzohydrazidato]dioxidomolybdenum(VI)
Sheikhshoaie, Iran; Langer, Vratislav; Yasrebi, Seyed Ali; Acta Crystallographica Section E 67 (2011) m839–m840; doi:10.1107/S1600536811020101

data_2230609
_publ_section_title
;
 A new Mo^VI^ Schiff base complex:
 methanol[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)benzohydrazidato]dioxidomolybdenum(VI)
;
_journal_coeditor_code           DN2692
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m839
_journal_page_last               m840
_journal_paper_doi               10.1107/S1600536811020101
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo (C15 H12 N2 O3) O2 (C H4 O)]'
_chemical_formula_moiety         'C16 H16 Mo N2 O6'
_chemical_formula_sum            'C16 H16 Mo N2 O6'
_chemical_formula_weight         428.25
_chemical_name_systematic
;
methanol[<i>N</i>'-(3-methoxy-2-
oxidobenzylidene)benzohydrazidato]dioxidomolybdenum(VI)
;
_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                 112.993(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.400(13)
_cell_length_b                   8.553(4)
_cell_length_c                   14.391(6)
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      2.50
_cell_volume                     3331(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27788
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7033
_exptl_absorpt_correction_T_min  0.3683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.796
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0566P)^2^+2.3430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4401
_reflns_number_total             5867
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dn2692.cif
_cod_data_source_block           I
_cod_original_cell_volume        3331(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230609
_cod_database_fobs_code          2230609