Exchange Coupling and Magnetic Blocking in Bipyrimidyl Radical-Bridged Dilanthanide Complexes
Selvan Demir; Joseph M. Zadrozny; Michael Nippe; Jeffrey R. Long; Journal of the American Chemical Society 134 (2012) 18546–18549; doi:10.1021/ja308945d

data_4118897
_publ_contact_author_address
;Department of Chemistry
University of California, Berkeley
USA
;
_publ_contact_author_email       jrlong@chem.berkeley.edu
_publ_contact_author_name        'Jeffrey R. Long'
_publ_contact_author_phone       510-642-0860
_publ_section_title
;
 Exchange Coupling and Magnetic Blocking in Bipyrimidyl Radical-Bridged
 Dilanthanide Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18546
_journal_page_last               18549
_journal_paper_doi               10.1021/ja308945d
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C44 H50 Tb B1'
_chemical_formula_sum            'C51 H58 B Tb'
_chemical_formula_weight         840.70
_chemical_name_common            (C5Me5)2Tb(BPh4)*C7H8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.086(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1431(13)
_cell_length_b                   28.072(4)
_cell_length_c                   13.2834(16)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3994
_cell_measurement_theta_min      2.3481
_cell_volume                     4113.9(9)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41246
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.7789
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         14573
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+2.0218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                14231
_reflns_number_total             14573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308945d_si_005.cif
_cod_data_source_block           (C5Me5)2TbBPh4
_cod_database_code               4118897