Mössbauer, Electron Paramagnetic Resonance, and Magnetic Susceptibility Studies on Members of a New Family of Cyano-Bridged 3d-4f Complexes. Demonstration of Anisotropic Exchange in a Fe-Gd Complex
Sebastian A. Stoian; Carmen Paraschiv; Nathalie Kiritsakas; Francesc Lloret; Eckard Münck; Emile L. Bominaar; Marius Andruh; Inorganic Chemistry 49 (2010) 3387–3401; doi:10.1021/ic902516r

data_4315299
_publ_section_title
;
 M\"ossbauer, Electron Paramagnetic Resonance, and Magnetic Susceptibility
 Studies on Members of a New Family of Cyano-Bridged 3d-4f Complexes.
 Demonstration of Anisotropic Exchange in a Fe-Gd Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3387
_journal_page_last               3401
_journal_paper_doi               10.1021/ic902516r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C18 H24 Dy Fe N14 O8'
_chemical_formula_weight         782.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   14.6477(16)
_cell_length_b                   14.6477(16)
_cell_length_c                   14.6477(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3142.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3598
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.882
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0621P)^2^+2.3343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                197
_reflns_number_total             197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902516r_si_001_2.cif
_cod_data_source_block           mafedy
_cod_database_code               4315299