Reactivity and structural and physical studies of tetranuclear iron(III) clusters containing the [Fe4(mu3-O)2]8+ "butterfly" core: an FeIII4 cluster with an S = 1 ground state.
Stamatatos, Theocharis C.; Boudalis, Athanassios K.; Sanakis, Yiannis; Raptopoulou, Catherine P.; Inorganic chemistry 45 (2006) 7372–7381; doi:10.1021/ic0604821

data_4350323
_publ_section_title
;
 Reactivity and structural and physical studies of tetranuclear iron(III)
 clusters containing the [Fe4(mu3-O)2]8+ &quot;butterfly&quot; core: an
 FeIII4 cluster with an S = 1 ground state.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7372
_journal_page_last               7381
_journal_paper_doi               10.1021/ic0604821
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C50 H44 Cl6 Fe4 N12 O11'
_chemical_formula_weight         1425.07
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4'
_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            8
_cell_length_a                   35.06(2)
_cell_length_b                   35.06(2)
_cell_length_c                   13.255(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5.5
_cell_volume                     16293(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       \2/2\q
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7267
_diffrn_reflns_theta_full        20.48
_diffrn_reflns_theta_max         20.48
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      1.4
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parall
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1561P)^2^+91.7279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                4666
_reflns_number_total             6761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604821si20060322_102854.cif
_cod_data_source_block           COMPOUND_1a
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               4350323