[<i>N</i>'-(3-Ethoxy-2-oxidobenzylidene)-4-hydroxy-3-methoxybenzohydrazidato](methanol)dioxidomolybdenum(VI)
Wang, Shou-Xing; Acta Crystallographica Section E 68 (2012) m358–m359; doi:10.1107/S1600536812008549

data_2234213
_publ_section_title
;
 [<i>N</i>'-(3-Ethoxy-2-oxidobenzylidene)-4-hydroxy-3-methoxybenzohydrazidato](methanol)dioxidomolybdenum(VI)
;
_journal_coeditor_code           HB6656
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m358
_journal_page_last               m359
_journal_paper_doi               10.1107/S1600536812008549
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mo (C17 H16 N2 O5) O2 (C H4 O)]'
_chemical_formula_moiety         'C18 H20 Mo N2 O8'
_chemical_formula_sum            'C18 H20 Mo N2 O8'
_chemical_formula_weight         488.30
_chemical_name_systematic
;
[<i>N'</i>-(3-Ethoxy-2-oxidobenzylidene)-4-hydroxy-3-
methoxybenzohydrazidato](methanol)dioxidomolybdenum(VI)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.946(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.054(2)
_cell_length_b                   16.401(3)
_cell_length_c                   12.233(3)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.7
_cell_volume                     1973.5(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11140
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0346P)^2^+1.5131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3162
_reflns_number_total             4300
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6656.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234213
_cod_database_fobs_code          2234213