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_4072768
_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 O2 Yb'
_chemical_formula_sum            'C36 H46 N2 O2 Yb'
_chemical_formula_weight         711.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 97.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9900(9)
_cell_length_b                   30.731(3)
_cell_length_c                   10.4568(10)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    144(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.4
_cell_volume                     3179.2(5)
_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      144(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14042
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  0.8903
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.121
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                3484
_reflns_number_total             5234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0610142si20061104_080749.cif
_cod_data_source_block           ybanisyl
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4072768