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_4110631
_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            'C36 H41 F3 N3 O3 S Yb'
_chemical_formula_weight         825.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.107(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.360(3)
_cell_length_b                   15.544(3)
_cell_length_c                   19.137(4)
_cell_measurement_temperature    203(2)
_cell_volume                     3374.2(13)
_computing_molecular_graphics    'SHELXTL/NT 5.10'
_computing_publication_material  'SHELXTL/NT 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19071
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1660
_refine_diff_density_max         2.367
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.482(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         13496
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0451P)^2^+0.4662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                12149
_reflns_number_total             13496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058667esi20060308_031313.cif
_cod_data_source_block           sdb111
_cod_original_cell_volume        3374.1(13)
_cod_database_code               4110631