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_4110630
_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            'C102 H120 N6 Yb2'
_chemical_formula_weight         1776.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.985(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.553(5)
_cell_length_b                   11.027(3)
_cell_length_c                   16.878(4)
_cell_measurement_temperature    141(1)
_cell_volume                     3636.9(16)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20856
_diffrn_reflns_theta_full        20.50
_diffrn_reflns_theta_max         20.50
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        '< 2'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                2556
_reflns_number_total             3631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058667esi20051221_045016.cif
_cod_data_source_block           apx232as
_cod_original_cell_volume        3637.0(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4110630