Divalent Ytterbium Boratabenzene Complex (C5H5BNPh2)2Yb(THF)2: Synthesis, Structure, and Solvent-Mediated Redox Transformation
Cui, Peng; Chen, Yaofeng; Wang, Guoping; Li, Guangyu; Xia, Wei; Organometallics 27 (2008) 4013–; doi:10.1021/om800245u

data_4071582
_publ_section_title
;
 Divalent Ytterbium Boratabenzene Complex (C5H5BNPh2)2Yb(THF)2: Synthesis,
 Structure, and Solvent-Mediated Redox Transformation
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4013
_journal_paper_doi               10.1021/om800245u
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C50 H46 B2 N4 Yb'
_chemical_formula_weight         897.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.474(3)
_cell_angle_beta                 97.923(2)
_cell_angle_gamma                95.890(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8679(17)
_cell_length_b                   13.486(2)
_cell_length_c                   14.778(2)
_cell_measurement_reflns_used    3071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.471
_cell_measurement_theta_min      4.590
_cell_volume                     2091.3(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11836
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75646
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.145
_refine_diff_density_max         2.587
_refine_diff_density_min         -2.398
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                6071
_reflns_number_total             8799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800245u-file001.cif
_cod_data_source_block           cd27439
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2091.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071582