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_4350325
_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 H47 Cl4 Fe4 N18 O12.5'
_chemical_formula_weight         1465.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                97.08(3)
_cell_angle_beta                 98.55(3)
_cell_angle_gamma                112.12(3)
_cell_formula_units_Z            2
_cell_length_a                   13.658(9)
_cell_length_b                   15.815(9)
_cell_length_c                   17.290(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5.5
_cell_volume                     3355(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       \q/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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parall
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0028(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         9269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+14.4289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                6924
_reflns_number_total             9269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604821si20060322_102854.cif
_cod_data_source_block           COMPOUND_2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50 H47 Cl4 Fe4 N18 O12.50'
_cod_database_code               4350325