Dimanganese and Diiron Complexes of a Binucleating Cyclam Ligand: Four-Electron, Reversible Oxidation Chemistry at High Potentials
Louise A. Berben; Jonas C. Peters; Inorganic Chemistry 47 (2008) 11669–11679; doi:10.1021/ic801289x

data_4306480
_publ_section_title
;
Dimanganese and Diiron Complexes of a Binucleating Cyclam Ligand:
Four-Electron, Reversible Oxidation Chemistry at High Potentials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11669
_journal_page_last               11679
_journal_paper_doi               10.1021/ic801289x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C26 H51 F9 Mn2 N8 O10 S3'
_chemical_formula_weight         1012.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7548(10)
_cell_length_b                   13.6577(8)
_cell_length_c                   16.9173(9)
_cell_measurement_temperature    100(2)
_cell_volume                     4102.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  SMART
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67812
_diffrn_reflns_theta_full        35.61
_diffrn_reflns_theta_max         35.61
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing Acta. Cryst.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0775P)^2^+8.9527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                6566
_reflns_number_total             9304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801289x_si_002_1.cif
_cod_data_source_block           labmn2
_cod_database_code               4306480