Dinuclear Seven-Coordinate Mn(II) Complexes: Effect of Manganese(II)-Hydroxo Species on Water Exchange and Superoxide Dismutase Activity
Dominik Lieb; Felix C. Friedel; Mirza Yawer; Achim Zahl; Marat M. Khusniyarov; Frank W. Heinemann; Ivana Ivanović-Burmazović; Inorganic Chemistry 52 (2013) 222–236; doi:10.1021/ic301714d

data_4331644
_publ_contact_author
;
        Prof. Dr. I. Ivanovic-Burmazovic
        Department of Chemistry and Pharmacy
        Inorganic Chemistry
        Universit\"at Erlangen-N\"urnberg
        Egerlandstr. 1
        D-91058 Erlangen
        Bundesrepublik Deutschland
;
_publ_contact_author_email       ivana.ivanovic@chemie.uni-erlangen.de
_publ_contact_author_fax         '049 9131 852-7345'
_publ_contact_author_phone       '049 9131 852-5428'
_publ_section_title
;
 Dinuclear Seven-Coordinate Mn(II) Complexes: Effect of
 Manganese(II)-Hydroxo Species on Water Exchange and Superoxide Dismutase
 Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              222
_journal_page_last               236
_journal_paper_doi               10.1021/ic301714d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H44 Cl4 Mn2 N10, 4(C H4 O)'
_chemical_formula_sum            'C34 H60 Cl4 Mn2 N10 O4'
_chemical_formula_weight         924.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.622(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.051(4)
_cell_length_b                   21.294(4)
_cell_length_c                   10.9675(18)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.79
_cell_volume                     4290.4(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18538
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2009'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+8.7744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                3440
_reflns_number_total             4726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301714d_si_001_2.cif
_cod_data_source_block           dl1103
_cod_original_cell_volume        4290.4(13)
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4331644