A series of heterospin complexes based on lanthanides and pyridine biradicals: synthesis, structure and magnetic properties
Tian, Li; Zhou, Shang Yong; Li, Xin; Li, Ting; Liu, Zhong Yi; Wang, Xiuguang; RSC Adv.  (2015) –; doi:10.1039/C4RA15074K

data_7219442
_publ_section_title
;
 A series of heterospin complexes based on lanthanides and pyridine
 biradicals: synthesis, structure and magnetic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15074K
_journal_year                    2015
_chemical_formula_sum            'C37.5 H38 F18 N5 O10 Tb'
_chemical_formula_weight         1219.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2014-03-05 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                89.34(3)
_cell_angle_beta                 80.44(3)
_cell_angle_gamma                75.18(3)
_cell_formula_units_Z            4
_cell_length_a                   12.261(3)
_cell_length_b                   12.857(3)
_cell_length_c                   31.381(6)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.32
_cell_volume                     4713(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24211
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.630
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2420
_refine_diff_density_max         2.317
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         16569
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      2.022
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          4.733
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+40.7220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                11873
_reflns_number_total             16569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15074k2.cif
_cod_data_source_block           n130527c
_cod_original_cell_volume        4713.2(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219442