(Dimethyl sulfoxide-κ<i>O</i>)(2-formylphenolato-κ^2^<i>O</i>,<i>O</i>')[2-(2-oxidobenzylideneamino)phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']manganese(III)
Raja, Inba; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m674–; doi:10.1107/S1600536811015935

data_2230349
_publ_section_title
;
 (Dimethyl
 sulfoxide-\k<i>O</i>)(2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')[2-(2-oxidobenzylideneamino)phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']manganese(III)
;
_journal_coeditor_code           HG5028
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m674
_journal_paper_doi               10.1107/S1600536811015935
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C13 H9 N O2) (C7 H5 O2) (C2 H6 O S)]'
_chemical_formula_moiety         'C22 H20 Mn N O5 S'
_chemical_formula_sum            'C22 H20 Mn N O5 S'
_chemical_formula_weight         465.39
_chemical_name_systematic
;
(Dimethyl
sulfoxide-\k<i>O</i>)(2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')[2-(2-
oxidobenzylideneamino)phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']manganese(III)
;
_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                 94.692(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1342(3)
_cell_length_b                   20.4224(5)
_cell_length_c                   8.1812(2)
_cell_measurement_reflns_used    2199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.69
_cell_volume                     2020.58(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39957
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.9250
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2009)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+1.4711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                3528
_reflns_number_total             5025
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5028.cif
_cod_data_source_block           I
_cod_original_cell_volume        2020.59(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230349
_cod_database_fobs_code          2230349