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_4339857
_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         'C25 H34 Mn2 N4 O9'
_chemical_formula_sum            'C25 H34 Mn2 N4 O9'
_chemical_formula_weight         644.44
_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                90.821(4)
_cell_angle_beta                 92.597(4)
_cell_angle_gamma                93.403(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4560(5)
_cell_length_b                   11.0112(5)
_cell_length_c                   13.8831(6)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    180
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_measurement_wavelength     0.71073
_cell_volume                     1441.29(12)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12707
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5151
_reflns_number_total             6965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062398r-file002.cif
_cod_data_source_block           '[Mn2(L2)(pz)(MeOH)4]_complex_2'
_cod_database_code               4339857