Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction
Ivan Šalitroš; Roman Boča; Radovan Herchel; Ján Moncol; Ivan Nemec; Mario Ruben; Franz Renz; Inorganic Chemistry 51 (2012) 12755–12767; doi:10.1021/ic3015833

data_4331149
_publ_section_title
;
 Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12755
_journal_page_last               12767
_journal_paper_doi               10.1021/ic3015833
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'(C114 H114 Fe7 N24 O12 2+), 2(Cl 1-), (H2 O)'
_chemical_formula_sum            'C114 H116 Cl2 Fe7 N24 O13'
_chemical_formula_weight         2492.16
_chemical_name_common
;
'[Fe^II^{(CN)Fe^III^(saldet)}~6~]Cl~2~.H~2~O
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                   24.1809(7)
_cell_length_b                   24.1809(7)
_cell_length_c                   24.1809(7)
_cell_measurement_reflns_used    32109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      4.13
_cell_volume                     14139.0(7)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD '
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35971
_diffrn_reflns_theta_full        18.25
_diffrn_reflns_theta_max         18.25
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0673P)^2^+6.3975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1312
_reflns_number_total             1629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3015833_si_002_5.cif
_cod_data_source_block           3a@RT
_cod_original_sg_symbol_Hall     '-p 2ac 2ab 3'
_cod_database_code               4331149