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_4331151
_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
'(C150 H188 Fe7 N24 O24 2+), 2(Cl 1-), 20.5(H2 O)'
_chemical_formula_sum            'C150 H229 Cl2 Fe7 N24 O44.5'
_chemical_formula_weight         3542.42
_chemical_name_common
'[Fe^II^{(CN)Fe^III^(esaldpt)}~6~]Cl~2~.20.5H~2~O'
_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                90.000(5)
_cell_angle_beta                 102.23(3)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   17.533(4)
_cell_length_b                   16.893(3)
_cell_length_c                   29.972(6)
_cell_measurement_reflns_used    16059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.2997
_cell_measurement_theta_min      3.0119
_cell_volume                     8676(3)
_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    'SIR-97 (Altomare at al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61630
_diffrn_reflns_theta_full        56.29
_diffrn_reflns_theta_max         56.29
_diffrn_reflns_theta_min         8.90
_exptl_absorpt_coefficient_mu    5.528
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             3738
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         10858
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                5787
_reflns_number_total             10858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3015833_si_002_7.cif
_cod_data_source_block           3c
_cod_original_formula_sum        'C150 H229 Cl2 Fe7 N24 O44.50'
_cod_database_code               4331151