Mn8Cluster with Ferrocene-1,1'-Dicarboxylate Ligation: Single-Molecule Magnetism with Multiple External Redox Centers
Antonio Masello; Khalil A. Abboud; Wolfgang Wernsdorfer; George Christou; Inorganic Chemistry 52 (2013) 10414–10423; doi:10.1021/ic4011955

data_4335945
_publ_section_title
;
 Mn8Cluster with Ferrocene-1,1'-Dicarboxylate Ligation: Single-Molecule
 Magnetism with Multiple External Redox Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10414
_journal_page_last               10423
_journal_paper_doi               10.1021/ic4011955
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C84 H76 Fe6 Mn8 N4 O32 , 4(C3 H7 N O)'
_chemical_formula_sum            'C96 H104 Fe6 Mn8 N8 O36'
_chemical_formula_weight         2720.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2010-11-22 # Formatted by publCIF 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.088(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.015(2)
_cell_length_b                   14.8647(14)
_cell_length_c                   29.558(3)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.52
_cell_volume                     10354.5(17)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            117623
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  0.8332
_exptl_absorpt_correction_T_min  0.7122
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plates
_exptl_crystal_F_000             5520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' '
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         23801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                15611
_reflns_number_total             23801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic4011955_si_002_2.cif
_cod_data_source_block           mas28
_cod_original_cell_volume        10354.7(17)
_cod_database_code               4335945