Cyanido-Bridged Fe(III)-Mn(III) Heterobimetallic Materials Built From Mn(III) Schiff Base Complexes and Di- or Tri-Cyanido Fe(III) Precursors
Tapas Senapati; Céline Pichon; Rodica Ababei; Corine Mathonière; Rodolphe Clérac; Inorganic Chemistry 51 (2012) 3796–3812; doi:10.1021/ic2027708

data_4328696
_publ_contact_author
;
        Rodolphe Clerac
        Centre de Recherche Paul Pascal
    115 avenue du Dr Schweitzer
        33600 PESSAC
    FRANCE
;
_publ_contact_author_email       clerac@crpp-bordeaux.cnrs.fr
_publ_contact_author_fax         '(33)5 56 84 56 00'
_publ_contact_author_phone       '(33)5 56 84 56 50'
_publ_section_title
;
 Cyanido-Bridged Fe(III)-Mn(III) Heterobimetallic Materials Built From
 Mn(III) Schiff Base Complexes and Di- or Tri-Cyanido Fe(III) Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3796
_journal_page_last               3812
_journal_paper_doi               10.1021/ic2027708
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C37 H34 Fe Mn N8 O4, 2(C H Cl3)'
_chemical_formula_sum            'C39 H36 Cl6 Fe Mn N8 O4'
_chemical_formula_weight         1004.25
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.240(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.795(5)
_cell_length_b                   13.480(5)
_cell_length_c                   29.908(5)
_cell_measurement_reflns_used    10313
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     4326(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            17770
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                5970
_reflns_number_total             9888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2027708_si_005.cif
_cod_data_source_block           Compound_5
_cod_database_code               4328696