Synthesis, Structures, and Magnetic Properties of a Series of Lanthanum(III) and Gadolinium(III) Complexes with Chelating Benzimidazole-Substituted Nitronyl Nitroxide Free Radicals. Evidence for Antiferromagnetic GdIII-Radical Interactions
Christophe Lescop; Elie Belorizky; Dominique Luneau; Paul Rey; Inorganic Chemistry 41 (2002) 3375–3384; doi:10.1021/ic0200038

data_4318144
_publ_contact_author
;
       Dominique LUNEAU
       Laboratoire de Chimie Inorganique et Biologique (UMR 5046)
       DRFMC
       CEA-Grenoble
       38054 Grenoble, France
;
_publ_contact_author_email       luneau@drfmc.ceng.cea.fr
_publ_contact_author_fax         '33 4 76 88 50 90'
_publ_contact_author_phone       '33 4 76 88 44 62'
_publ_section_title
;
 Synthesis, Structures, and Magnetic Properties of a Series of
 Lanthanum(III) and Gadolinium(III) Complexes with Chelating
 Benzimidazole-Substituted Nitronyl Nitroxide Free Radicals. Evidence for
 Antiferromagnetic GdIII-Radical Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3375
_journal_page_last               3384
_journal_paper_doi               10.1021/ic0200038
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C64 H88 Cl3 La N16 O24'
_chemical_formula_weight         1710.76
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 2 -1d'
_symmetry_space_group_name_H-M   'F d d d :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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0682(8)
_cell_length_b                   34.240(3)
_cell_length_c                   42.787(3)
_cell_measurement_temperature    143(2)
_cell_volume                     16215(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12113
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.8716
_exptl_absorpt_correction_T_min  0.7190
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.983
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.980
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0876
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2336
_reflns_number_gt                1593
_reflns_number_total             1833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0200038_1.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4318144