<i>cis</i>-(Dimethyl sulfoxide-κ<i>O</i>)[<i>N</i>'-(3-ethoxy-2-oxidobenzylidene-κ<i>O</i>)-2-hydroxybenzohydrazidato-κ^2^<i>N</i>',<i>O</i>]dioxidomolybdenum(VI)
Ngan, Ngui Khiong; Lo, Kong Mun; Richard Wong, Chee Seng; Acta Crystallographica Section E 67 (2011) m857–; doi:10.1107/S1600536811020290

data_2230916
_publ_section_title
;
 <i>cis</i>-(Dimethyl
 sulfoxide-\k<i>O</i>)[<i>N</i>'-(3-ethoxy-2-oxidobenzylidene-\k<i>O</i>)-2-hydroxybenzohydrazidato-\k^2^<i>N</i>',<i>O</i>]dioxidomolybdenum(VI)
;
_journal_coeditor_code           XU5215
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m857
_journal_paper_doi               10.1107/S1600536811020290
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo (C16 H14 N2 O4) O2 (C2 H6 O S)]'
_chemical_formula_moiety         'C18 H20 Mo N2 O7 S'
_chemical_formula_sum            'C18 H20 Mo N2 O7 S'
_chemical_formula_weight         504
_chemical_name_systematic
;
<i>cis</i>-(Dimethyl sulfoxide-\k<i>O</i>)[<i>N</i>'-(3-ethoxy-2-
oxidobenzylidene-\k<i>O</i>)-2-hydroxybenzohydrazidato-
\k^2^<i>N</i>',<i>O</i>]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                 100.9310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.75270(10)
_cell_length_b                   20.6173(4)
_cell_length_c                   12.6506(2)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.57
_cell_volume                     1985.38(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18375
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.473
_refine_diff_density_min         -1.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                4485
_reflns_number_total             4556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5215.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230916
_cod_database_fobs_code          2230916