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_4103656
_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_sum            'C38 H48 N2 Yb'
_chemical_formula_weight         705.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Apr 17 11:38:01 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 92.180(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.127(1)
_cell_length_b                   15.283(1)
_cell_length_c                   15.312(1)
_cell_measurement_reflns_used    1808
_cell_measurement_temperature    154.2
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      2.3
_cell_volume                     3303.5(4)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      154.2
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16177
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1440.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3739
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0007
_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         0.0497
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                3739
_reflns_number_total             5385
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja106902s_si_002.cif
_cod_data_source_block           Cp*2Yb6_6'-dmb
_cod_original_cell_volume        3303.5(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C38 H48 N2 Yb '
_cod_database_code               4103656