Ytterbocene Charge-Transfer Molecular Wire Complexes
Christin N. Carlson; Christopher J. Kuehl; Ryan E. Da Re; Jacqueline M. Veauthier; Eric J. Schelter; Ashley E. Milligan; Brian L. Scott; Eric D. Bauer; J. D. Thompson; David E. Morris; Kevin D. John; Journal of the American Chemical Society 128 (2006) 7230–7241; doi:10.1021/ja058667e

data_4110629
_publ_contact_author
;
Kevin D. John
MS J582
Los Alamos National Laboratory
Los Alamos, New Mexico  87545
;
_publ_contact_author_email       kjohn@lanl.gov
_publ_section_title
;
 Ytterbocene Charge-Transfer Molecular Wire Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7230
_journal_page_last               7241
_journal_paper_doi               10.1021/ja058667e
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C91 H102 B Cl6 N6 Yb2'
_chemical_formula_weight         1849.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.365(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.218(11)
_cell_length_b                   14.702(5)
_cell_length_c                   37.941(11)
_cell_measurement_temperature    293(2)
_cell_volume                     17895(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            48644
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.8196
_exptl_absorpt_correction_T_min  0.4912
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.736
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.507
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         12228
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.511
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                10772
_reflns_number_total             12228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058667esi20051221_044855.cif
_cod_data_source_block           ccd774b
_cod_original_cell_volume        17896(9)
_cod_database_code               4110629