Structure and Magnetism in Fe-Gd Based Dinuclear and Chain Systems. The Interplay of Weak Exchange Coupling and Zero Field Splitting Effects
Marilena Ferbinteanu; Fanica Cimpoesu; Mihai A. Gîrţu; Cristian Enachescu; Stefania Tanase; Inorganic Chemistry 51 (2012) 40–50; doi:10.1021/ic1023289

data_4327723
_publ_section_title
;
 Structure and Magnetism in Fe-Gd Based Dinuclear and Chain Systems. The
 Interplay of Weak Exchange Coupling and Zero Field Splitting Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              40
_journal_page_last               50
_journal_paper_doi               10.1021/ic1023289
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '[Fe(bpca)(miu-bpca)Gd(NO3)4]*4CH3NO2*CH3OH'
_chemical_formula_sum            'C29 H31 Fe Gd N14 O25'
_chemical_formula_weight         1188.78
_chemical_name_systematic
; 
 ? 
;
_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                103.315(6)
_cell_angle_beta                 92.744(6)
_cell_angle_gamma                109.824(6)
_cell_formula_units_Z            2
_cell_length_a                   11.164(3)
_cell_length_b                   13.617(4)
_cell_length_c                   15.816(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2180.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1331
_diffrn_reflns_av_sigmaI/netI    0.1259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15516
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.948
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       prism
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.744
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                5167
_reflns_number_total             6335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1023289_si_002_2.cif
_cod_data_source_block           fmFeGd2
_cod_database_code               4327723