An Azophenine Radical-Bridged Fe2 Single-Molecule Magnet with Record Magnetic Exchange Coupling
Ie-Rang Jeon; Jesse G. Park; Dianne J. Xiao; T. David Harris; Journal of the American Chemical Society 135 (2013) 16845–16848; doi:10.1021/ja409927v

data_4121142
_publ_contact_author
;
        T. David Harris
        Department of Chemistry
    Northwestern University
    2145 Sheridan Road
    Evanston, IL 60201-3113
    USA
;
_publ_contact_author_email       dharris@northwestern.edu
_publ_contact_author_phone       '(1)847 467 4176'
_publ_section_title
;
 An Azophenine Radical-Bridged Fe2 Single-Molecule Magnet with Record
 Magnetic Exchange Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16845
_journal_page_last               16848
_journal_paper_doi               10.1021/ja409927v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C66 H58 Fe2 N12, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C72 H64 F6 Fe2 N14 O6 S2'
_chemical_formula_weight         1511.19
_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                92.025(5)
_cell_angle_beta                 95.163(6)
_cell_angle_gamma                98.994(6)
_cell_formula_units_Z            1
_cell_length_a                   8.6045(11)
_cell_length_b                   13.6252(16)
_cell_length_c                   15.0150(18)
_cell_measurement_reflns_used    8482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.34
_cell_measurement_theta_min      5.76
_cell_volume                     1729.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15413
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         67.63
_diffrn_reflns_theta_min         5.76
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  0.8023
_exptl_absorpt_correction_T_min  0.3033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1163P)^2^+5.6647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                5331
_reflns_number_total             5479
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja409927v_si_002.cif
_cod_data_source_block           compound_1
_cod_database_code               4121142