Structure and properties of dinuclear manganese(III) complexes with pentaanionic pentadentate ligands including alkoxo, amido, and phenoxo donors.
Stoicescu, Liliana; Jeanson, Aurélie; Duhayon, Carine; Tesouro-Vallina, Ana; Boudalis, Athanassios K.; Costes, Jean-Pierre; Tuchagues, Jean-Pierre; Inorganic chemistry 46 (2007) 6902–6910; doi:10.1021/ic062398r

data_4339858
_publ_section_title
;
 Structure and properties of dinuclear manganese(III) complexes with
 pentaanionic pentadentate ligands including alkoxo, amido, and phenoxo
 donors.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6902
_journal_page_last               6910
_journal_paper_doi               10.1021/ic062398r
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H32 Mn2 N4 O9, 0.5(C H4 O)'
_chemical_formula_sum            'C24.5 H34 Mn2 N4 O9.5'
_chemical_formula_weight         646.215
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.735(5)
_cell_angle_beta                 96.003(4)
_cell_angle_gamma                101.221(5)
_cell_formula_units_Z            4
_cell_length_a                   12.2050(7)
_cell_length_b                   12.7360(8)
_cell_length_c                   19.2780(10)
_cell_measurement_reflns_used    7449
_cell_measurement_temperature    180
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     2867.6(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26815
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         15203
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                9341
_reflns_number_total             15203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062398r-file001.cif
_cod_data_source_block           '[Mn2(L1)(pz)(MeOH)4],0.5MeOH_complex_1'
_cod_database_code               4339858