Multireversible Redox Processes in Pentanuclear Bis(Triple-Helical) Manganese Complexes Featuring an Oxo-Centered triangular {MnII2MnIII(μ3-O)}5+ or {MnIIMnIII2(μ3-O)}6+ Core Wrapped by Two {MnII2(bpp)3}-
Sophie Romain; Jordi Rich; Cristina Sens; Thibaut Stoll; Jordi Benet-Buchholz; Antoni Llobet; Montserrat Rodriguez; Isabel Romero; Rodolphe Clérac; Corine Mathonière; Carole Duboc; Alain Deronzier; Marie-Noëlle Collomb; Inorganic Chemistry 50 (2011) 8427–8436; doi:10.1021/ic201009z

data_4326087
_publ_section_title
;
 Multireversible Redox Processes in Pentanuclear Bis(Triple-Helical)
 Manganese Complexes Featuring an Oxo-Centered triangular
 {MnII2MnIII(\m3-O)}5+ or {MnIIMnIII2(\m3-O)}6+ Core Wrapped by Two
 {MnII2(bpp)3}-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8427
_journal_page_last               8436
_journal_paper_doi               10.1021/ic201009z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C78 H54 Mn5 N24 O, 2(C4 H10 O), 2(C2 H3 N), 4(Cl O4)'
_chemical_formula_sum            'C90 H80 Cl4 Mn5 N26 O19'
_chemical_formula_weight         2246.30
_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                 93.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.843(5)
_cell_length_b                   28.270(5)
_cell_length_c                   14.482(3)
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.30
_cell_volume                     10558(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega scans'
_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  0.1650
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_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81008
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.778959
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             4588
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         12962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.2201
_refine_ls_R_factor_gt           0.0848
_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^)+(0.1041P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                4645
_reflns_number_total             12962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201009z_si_002_2.cif
_cod_data_source_block           sr090115
_cod_original_cell_volume        10559(3)
_cod_database_code               4326087