Synthesis of μ-Diborolyl Triple-Decker Complexes by Electrophilic Stacking. Similar Bonding Properties of Anions [CpCo(1,3-C3B2H5)]−and Cp−toward Transition Metals†
Siebert, Walter; Kudinov, Alexander R.; Zanello, Piero; Antipin, Mikhail Yu.; Scherban, Vyacheslav V.; Romanov, Alexander S.; Muratov, Dmitry V.; Starikova, Zoya A.; Corsini, Maddalena; Organometallics 28 (2009) 2707–; doi:10.1021/om900032z

data_4069113
_publ_section_title
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 Synthesis of \m-Diborolyl Triple-Decker Complexes by Electrophilic
 Stacking. Similar Bonding Properties of Anions
 [CpCo(1,3-C3B2H5)]&#x2212;and Cp&#x2212;toward Transition Metals&#x2020;
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2707
_journal_paper_doi               10.1021/om900032z
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C21 H32 B2 Co2'
_chemical_formula_sum            'C21 H32 B2 Co2'
_chemical_formula_weight         423.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 100.322(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.537(2)
_cell_length_b                   12.233(3)
_cell_length_c                   10.101(3)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.43
_cell_volume                     1037.8(5)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  'phi and omega scans'
_diffrn_radiation_source         'Bruker SMART 1000 CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10602
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                1598
_reflns_number_total             2628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om900032z_si_004.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1037.8(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4069113