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_4118895
_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 Dy B1'
_chemical_formula_sum            'C51 H58 B Dy'
_chemical_formula_weight         844.28
_chemical_name_common            (C5Me5)2Dy(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                 98.0170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1325(4)
_cell_length_b                   28.0382(8)
_cell_length_c                   13.2787(5)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3724
_cell_measurement_theta_min      2.2392
_cell_volume                     4104.2(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            70335
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.7080
_exptl_absorpt_correction_T_min  0.6061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         13751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+2.6002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                13631
_reflns_number_total             13751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308945d_si_003.cif
_cod_data_source_block           (C5Me5)2DyBPh4
_cod_database_code               4118895