Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes: Multiconfigurational Ground States and Open-Shell Singlet Formation
Corwin H. Booth; Marc D. Walter; Daniel Kazhdan; Yung-Jin Hu; Wayne W. Lukens; Eric D. Bauer; Laurent Maron; Odile Eisenstein; Richard A. Andersen; Journal of the American Chemical Society 131 (2009) 6480–6491; doi:10.1021/ja809624w

data_4104332
_publ_section_title
;
 Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes:
 Multiconfigurational Ground States and Open-Shell Singlet Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6480
_journal_page_last               6491
_journal_paper_doi               10.1021/ja809624w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C36 H46 N2 Yb, C24 H20 B'
_chemical_formula_sum            'C60 H66 B N2 Yb'
_chemical_formula_weight         999.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Wed Aug 22 14:26:08 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 115.677(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.037(2)
_cell_length_b                   15.732(1)
_cell_length_c                   19.141(2)
_cell_measurement_reflns_used    3459
_cell_measurement_temperature    111.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.4
_cell_volume                     4895.1(8)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9171
_diffrn_measured_fraction_theta_max 0.9171
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11714
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.26
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3576
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0424
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                3576
_reflns_number_total             4669
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja809624w_si_002.cif
_cod_data_source_block           cyptb
_cod_original_cell_volume        4894.9(7)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C60 H66 B N2 Yb '
_cod_database_code               4104332