Novel Heterometallic Schiff Base Complexes Featuring Unusual Tetranuclear {CoIII2FeIII2(μ-O)6} and Octanuclear {CoIII4FeIII4(μ-O)14} Cores: Direct Synthesis, Crystal Structures, and Magnetic Properties
Eduard N. Chygorin; Oksana V. Nesterova; Julia A. Rusanova; Vladimir N. Kokozay; Volodymyr V. Bon; Roman Boča; Andrew Ozarowski; Inorganic Chemistry 51 (2012) 386–396; doi:10.1021/ic2017962

data_4327815
_publ_section_title
;
 Novel Heterometallic Schiff Base Complexes Featuring Unusual Tetranuclear
 {CoIII2FeIII2(\m-O)6} and Octanuclear {CoIII4FeIII4(\m-O)14} Cores:
 Direct Synthesis, Crystal Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              386
_journal_page_last               396
_journal_paper_doi               10.1021/ic2017962
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '(C92 H100 Co4 Fe4 N16 O50 S2) 18(C2 H6 O S)'
_chemical_formula_sum            'C128 H208 Co4 Fe4 N16 O68 S20'
_chemical_formula_weight         4159.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.302(2)
_cell_angle_beta                 100.481(2)
_cell_angle_gamma                90.571(2)
_cell_formula_units_Z            1
_cell_length_a                   16.2029(5)
_cell_length_b                   16.9908(5)
_cell_length_c                   18.0633(5)
_cell_measurement_reflns_used    8674
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.30
_cell_volume                     4472.5(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.1322
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80871
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      0
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    costr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         22545
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1717P)^2^+5.9243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.3297
_reflns_number_gt                10246
_reflns_number_total             22545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2017962_si_002.cif
_cod_data_source_block           k2o
_cod_database_code               4327815