Long-distance ferromagnetic coupling through spin polarization in a linear heterotrinuclear iron(III)-copper(II)-iron(III) complex derived from 5-ferrocenyl-2-aminotropone.
Miyake, Yoshihiro; Watanabe, Sayaka; Aono, Satoshi; Nishinaga, Tohru; Miyazaki, Akira; Enoki, Toshiaki; Miyasaka, Hitoshi; Otani, Hiroyuki; Iyoda, Masahiko; Chemical communications (Cambridge, England)  (2008) 6167–6169; doi:10.1039/b813944j

data_7103580
_publ_section_title
;
 Long-distance ferromagnetic coupling through spin polarization in a
 linear heterotrinuclear iron(III)-copper(II)-iron(III) complex derived
 from 5-ferrocenyl-2-aminotropone.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6167
_journal_page_last               6169
_journal_paper_doi               10.1039/b813944j
_journal_year                    2008
_chemical_formula_sum            'C21 H23 Cl Fe N O5'
_chemical_formula_weight         460.70
_chemical_name_common            Fc+-aminotropone
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.7620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6219(6)
_cell_length_b                   24.8096(18)
_cell_length_c                   10.8126(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2042.2(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9107
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.902
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0443P)^2^+1.5885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2697
_reflns_number_total             2941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813944j.txt
_cod_data_source_block           ws
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7103580