Water Exchange on Seven-Coordinate Mn(II) Complexes with Macrocyclic Pentadentate Ligands: Insight in the Mechanism of Mn(II) SOD Mimetics
Anne Dees; Achim Zahl; Ralph Puchta; Nico J. R. van Eikema Hommes; Frank W. Heinemann; Ivana Ivanović-Burmazović; Inorganic Chemistry 46 (2007) 2459–2470; doi:10.1021/ic061852o

data_4307306
_publ_contact_author
;                                                                               
        Dr. I. Ivanovic-Burmzovic       
        Institut f\"ur Anorganische Chemie
        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 852-7387'
_publ_contact_author_phone       '049 9131 852-7391'
_publ_section_title
;
Water Exchange on Seven-Coordinate Mn(II) Complexes with Macrocyclic
Pentadentate Ligands: Insight in the Mechanism of Mn(II) SOD Mimetics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2459
_journal_page_last               2470
_journal_paper_doi               10.1021/ic061852o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C15 H25 Cl2 Mn N5, 1.78(C H4 O), 0.22(H2 O)'
_chemical_formula_sum            'C16.78 H32.56 Cl2 Mn N5 O2'
_chemical_formula_weight         462.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.296(5)
_cell_angle_beta                 78.953(4)
_cell_angle_gamma                67.855(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7054(3)
_cell_length_b                   11.0467(6)
_cell_length_c                   11.5675(8)
_cell_measurement_reflns_used    160
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     1121.58(12)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_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 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 \w-rotations with 2.0 \% and 40 sec per frame
;
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32908
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-Nonius, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.9987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                4059
_reflns_number_total             5338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061852osi20060927_074014.cif
_cod_data_source_block           ii0403
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4307306