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_4327722
_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(miu-bpca)2Gd(NO3)2(H2O)]NO3*2CH3NO2'
_chemical_formula_sum            'C26 H22 Fe Gd N11 O18'
_chemical_formula_weight         989.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.457(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7698(11)
_cell_length_b                   20.060(2)
_cell_length_c                   18.2973(16)
_cell_measurement_temperature    200(2)
_cell_volume                     3526.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9181
_diffrn_reflns_theta_full        19.00
_diffrn_reflns_theta_max         19.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  0.801001
_exptl_absorpt_correction_T_min  0.612862
_exptl_crystal_colour            brown-orange
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       plate
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.320
_refine_diff_density_min         -2.213
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          5.564
_refine_ls_shift/su_mean         0.125
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                1993
_reflns_number_total             2781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1023289_si_002_1.cif
_cod_data_source_block           fmFeGd1
_cod_original_cell_volume        3526.5(7)
_cod_database_code               4327722