Systematic Investigation of the Nature of The Coupling between a Ln(III) Ion (Ln = Ce(III) to Dy(III)) and Its Aminoxyl Radical Ligands. Structural and Magnetic Characteristics of a Series of {Ln(organic radical)2} Compounds and the Related {Ln(Nitrone)2} Derivatives
Myrtil L. Kahn; Jean-Pascal Sutter; Stéphane Golhen; Philippe Guionneau; Lahcène Ouahab; Olivier Kahn; Daniel Chasseau; Journal of the American Chemical Society 122 (2000) 3413–3421; doi:10.1021/ja994175o

data_4115973
_publ_section_title
;
 Systematic Investigation of the Nature of The Coupling between a Ln(III)
 Ion (Ln = Ce(III) to Dy(III)) and Its Aminoxyl Radical Ligands.
 Structural and Magnetic Characteristics of a Series of {Ln(organic
 radical)2} Compounds and the Related {Ln(Nitrone)2} Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3413
_journal_page_last               3421
_journal_paper_doi               10.1021/ja994175o
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C18 H32 N11 O11 Pr'
_chemical_formula_weight         719.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                82.49
_cell_angle_beta                 69.36
_cell_angle_gamma                83.35
_cell_formula_units_Z            2
_cell_length_a                   10.199(2)
_cell_length_b                   10.630(2)
_cell_length_c                   14.062(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.3
_cell_measurement_theta_min      4.6
_cell_volume                     1410.4(4)
_computing_cell_refinement       'Nonius CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_data_reduction        'Nonius CAD4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5005
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   psi-scans
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                3724
_reflns_number_total             5005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994175o_2.cif
_cod_data_source_block           Pr(Nitrone)2(NO3)3
_cod_original_cell_volume        1410.6(4)
_cod_database_code               4115973