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_4318146
_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            'C68 H94 Cl3 La N16 O23'
_chemical_formula_weight         1742.80
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.125(3)
_cell_length_b                   21.125(3)
_cell_length_c                   10.938(2)
_cell_measurement_temperature    193(2)
_cell_volume                     4881.3(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.3177
_diffrn_reflns_av_sigmaI/netI    0.1722
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15990
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.633
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.60(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.560
_refine_ls_goodness_of_fit_obs   1.762
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.497
_refine_ls_restrained_S_obs      1.743
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_obs          0.1017
_refine_ls_shift/esd_max         0.405
_refine_ls_shift/esd_mean        0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3126
_refine_ls_wR_factor_obs         0.2791
_reflns_number_observed          1489
_reflns_number_total             2404
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0200038_3.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4881.5(14)
_cod_database_code               4318146