Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted Bipyridines
Corwin H. Booth; Daniel Kazhdan; Evan L. Werkema; Marc D. Walter; Wayne W. Lukens; Eric D. Bauer; Yung-Jin Hu; Laurent Maron; Odile Eisenstein; Martin Head-Gordon; Richard A. Andersen; Journal of the American Chemical Society 132 (2010) 17537–17549; doi:10.1021/ja106902s

data_4103655
_publ_section_title
;
 Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of
 Methyl-Substituted Bipyridines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17537
_journal_page_last               17549
_journal_paper_doi               10.1021/ja106902s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C31 H40 N2 Yb '
_chemical_formula_sum            'C31 H40 N2 Yb'
_chemical_formula_weight         613.71
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Fri Dec 15 14:23:34 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.924(2)
_cell_length_b                   16.524(3)
_cell_length_c                   20.318(3)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    125.2
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      3.4
_cell_volume                     5346.2(14)
_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
_diffrn_ambient_temperature      125.2
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_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  0.053
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14069
_diffrn_reflns_theta_full        19.19
_diffrn_reflns_theta_max         19.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1276
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0003
_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         0.0488
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                1276
_reflns_number_total             2201
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja106902s_si_001.cif
_cod_data_source_block           cy6mb
_cod_original_cell_volume        5346(1)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C31 H40 N2 Yb '
_cod_database_code               4103655