Steric Manipulation of the Reductive Reactivity of Ytterbocenes toward 2-(((2,6-Diisopropylphenyl)imino)methyl)pyridine: Insertion of the NC Bond into the Yb−Indenyl Bond or Oxidative Cleavage of the η5Yb−Cp (Cp = C13H9, Cp*) Bond
Trifonov, Alexander A.; Fedorova, Elena A.; Borovkov, Ivan A.; Fukin, Georgy K.; Baranov, Evguenii V.; Larionova, Joulia; Druzhkov, Nikolai O.; Organometallics 26 (2007) 2488–; doi:10.1021/om070073s

data_4073103
_publ_section_title
;
 Steric Manipulation of the Reductive Reactivity of Ytterbocenes toward
 2-(((2,6-Diisopropylphenyl)imino)methyl)pyridine:&#x00A0; Insertion of
 the NC Bond into the Yb&#x2212;Indenyl Bond or Oxidative Cleavage of the
 \h5Yb&#x2212;Cp (Cp = C13H9, Cp*) Bond
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2488
_journal_paper_doi               10.1021/om070073s
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C54 H66 N6 Yb'
_chemical_formula_weight         972.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.5730(8)
_cell_length_b                   18.5730(8)
_cell_length_c                   25.1943(15)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     7526.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11474
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0594P)^2^+3.9741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2082
_reflns_number_total             2310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070073ssi20070124_055145.cif
_cod_data_source_block           ybflu4m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4073103