Coordination of 1,4-Diazabutadiene Ligands to Decamethylytterbocene: Additional Examples of Spin Coupling in Ytterbocene Complexes
Walter, Marc D.; Berg, David J.; Andersen, Richard A.; Organometallics 26 (2007) 2296–; doi:10.1021/om0610142

data_4072767
_publ_section_title
;
 Coordination of 1,4-Diazabutadiene Ligands to
 Decamethylytterbocene:&#x00A0; Additional Examples of Spin Coupling in
 Ytterbocene Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2296
_journal_paper_doi               10.1021/om0610142
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C36 H46 N2 Yb'
_chemical_formula_sum            'C36 H46 N2 Yb'
_chemical_formula_weight         679.79
_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                 104.4130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4165(6)
_cell_length_b                   14.0703(8)
_cell_length_c                   19.8779(11)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.2
_cell_volume                     3092.6(3)
_computing_cell_refinement       'Bruker SAINT V.6.40'
_computing_data_collection       'Bruker SMART V.5.0.54D'
_computing_data_reduction        'Bruker SAINT V.6.40'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      134(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD 1k'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13484
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_max  0.7709
_exptl_absorpt_correction_T_min  0.3903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.013
_refine_diff_density_min         -4.890
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                4045
_reflns_number_total             5092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0610142si20061104_080749.cif
_cod_data_source_block           ybtolyl
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4072767