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_4115972
_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_moiety         Eu(NO3)3(NitTRZ)2.3(CH3CN)
_chemical_formula_sum            'C28 H45 Eu N16 O13'
_chemical_formula_weight         965.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.033(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.929(3)
_cell_length_b                   15.212(7)
_cell_length_c                   25.523(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      10.902
_cell_measurement_theta_min      6.863
_cell_volume                     4165(3)
_computing_cell_refinement       'Nonius CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP III'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      263(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'Enraf-Nonius 4-circle diffractometer'
_diffrn_measurement_method       \q-2\q
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8550
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.57
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.999639
_exptl_absorpt_correction_T_min  0.949746
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1968
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+20.5014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                6183
_reflns_number_total             8108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994175o_1.cif
_cod_data_source_block           eurad3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+20.5014P] 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^)+(0.0635P)^2^+20.5014P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4115972