Tetra-, Tri-, and Mononuclear Manganese(II/III) Complexes of a Phenol-Based N2O2 Capping Ligand: Use of Carboxylates as Ancillary Ligands in Tuning the Nuclearity of the Complexes
Debdas Mandal; Pabitra Baran Chatterjee; Shubhajit Bhattacharya; Ki-Young Choi; Rodolphe Clérac; Muktimoy Chaudhury; Inorganic Chemistry 48 (2009) 1826–1835; doi:10.1021/ic801132r

data_4301526
_publ_section_title
;
Tetra-, Tri-, and Mononuclear Manganese(II/III) Complexes of a Phenol-Based
N2O2 Capping Ligand: Use of Carboxylates as Ancillary Ligands in Tuning the
Nuclearity of the Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1826
_journal_page_last               1835
_journal_paper_doi               10.1021/ic801132r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C86 H90 Mn4 N4 O16'
_chemical_formula_weight         1655.38
_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                 101.058(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9415(8)
_cell_length_b                   20.3663(14)
_cell_length_c                   17.0596(12)
_cell_measurement_reflns_used    2413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8520
_cell_measurement_theta_min      2.3415
_cell_volume                     4071.9(5)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD dffractometer'
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1441
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29517
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                3843
_reflns_number_total             10075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801132r_si_002_1.cif
_cod_data_source_block           MC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301526