Divalent Lanthanide Complexes Supported by the Bridged Bis(amidinates) L [L = Me3SiN(Ph)CN(CH2)3NC(Ph)NSiMe3]: Synthesis, Molecular Structures and One-Electron-Transfer Reactions
Lijuan Yan; Haidong Liu; Junfeng Wang; Yong Zhang; Qi Shen; Inorganic Chemistry 51 (2012) 4151–4160; doi:10.1021/ic202505d

data_4328791
_publ_contact_author_email       qshen@suda.edu.cn
_publ_contact_author_fax         86-512-65880305
_publ_contact_author_name        'Dr. Qi Shen'
_publ_contact_author_phone       86-512-65880306
_publ_section_title
;
 Divalent Lanthanide Complexes Supported by the Bridged Bis(amidinates) L
 [L = Me3SiN(Ph)CN(CH2)3NC(Ph)NSiMe3]: Synthesis, Molecular Structures and
 One-Electron-Transfer Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4151
_journal_page_last               4160
_journal_paper_doi               10.1021/ic202505d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C49 H70 N6 Si2 Yb'
_chemical_formula_sum            'C49 H70 N6 Si2 Yb'
_chemical_formula_weight         972.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                83.044(4)
_cell_angle_beta                 77.366(4)
_cell_angle_gamma                67.269(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5883(3)
_cell_length_b                   12.6874(5)
_cell_length_c                   19.0900(9)
_cell_measurement_reflns_used    11663
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2523.95(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20639
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.689
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.083
_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     538
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.8626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                8785
_reflns_number_total             9326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202505d_si_002_5.cif
_cod_data_source_block           complex6
_cod_original_cell_volume        2523.95(17)
_cod_database_code               4328791