Three new mononuclear tri-spin lanthanide-nitronyl nitroxide radical compounds: syntheses, structures and magnetic properties.
Li, Lei-Lei; Liu, Shuang; Zhang, Yuan; Shi, Wei; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6118–6125; doi:10.1039/c4dt03941f

data_7034057
_publ_section_title
;
 Three new mononuclear tri-spin lanthanide-nitronyl nitroxide radical
 compounds: syntheses, structures and magnetic properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6118
_journal_page_last               6125
_journal_paper_doi               10.1039/c4dt03941f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C45 H41 F18 N4 O14 Tb'
_chemical_formula_weight         1362.74
_space_group_IT_number           14
_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
_audit_update_record
;
2014-09-24 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.593(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9249(4)
_cell_length_b                   16.9590(4)
_cell_length_c                   26.6066(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5459.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26307
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.422
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         9603
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                7590
_reflns_number_total             9603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03941f2.cif
_cod_data_source_block           p131219b
_cod_depositor_comments
'Adding full bibliography for 7034055--7034058.cif.'
_cod_database_code               7034057