Microwave-Assisted Synthesis of a Ferrimagnetic Dodecanuclear Iron(III) Complex with a Fe4(OH)4 Cubane Core
Jia-Ping Tong; Feng Shao; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng; Inorganic Chemistry 50 (2011) 2067–2069; doi:10.1021/ic102411u

data_4324688
_publ_contact_author_address
;
Department of Chemistry
Xiamen University
Xiamen 361005
P. R. China
;
_publ_contact_author_email       taojun@xmu.edu.cn
_publ_contact_author_name        'Prof. Jun Tao'
_publ_contact_author_phone       86-592-2188138
_publ_section_title
;
 Microwave-Assisted Synthesis of a Ferrimagnetic Dodecanuclear Iron(III)
 Complex with a Fe4(OH)4 Cubane Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2067
_journal_page_last               2069
_journal_paper_doi               10.1021/ic102411u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C108 H88 Cl4 Fe12 N8 O56'
_chemical_formula_weight         3205.86
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   31.9811(13)
_cell_length_b                   31.9811(13)
_cell_length_c                   14.657(3)
_cell_measurement_temperature    293(2)
_cell_volume                     14991(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1632
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67022
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7006
_exptl_absorpt_correction_T_min  0.5145
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.0954
_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^)+(0.1484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2887
_reflns_number_gt                3340
_reflns_number_total             7345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102411u_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4324688