Metal-Induced B−H Bond Activation: Addition of Methyl Acetylene Monocarboxylate to CpCo Half-Sandwich Complexes Containing a Chelating 1,2-Dicarba-closo-dodecaborane-1,2-dichalcogenolate Ligand
Xu, Bao-Hua; Tao, Jing-Cong; Li, Yi-Zhi; Li, Shu-Hua; Yan, Hong; Organometallics 27 (2008) 334–; doi:10.1021/om7009864

data_4070754
_publ_section_title
;
 Metal-Induced B&#x2212;H Bond Activation: Addition of Methyl Acetylene
 Monocarboxylate to CpCo Half-Sandwich Complexes Containing a Chelating
 1,2-Dicarba-closo-dodecaborane-1,2-dichalcogenolate Ligand
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              334
_journal_paper_doi               10.1021/om7009864
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C11 H19 B10 Co O2 Se2'
_chemical_formula_sum            'C11 H19 B10 Co O2 Se2'
_chemical_formula_weight         508.21
_chemical_melting_point          190
_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                 96.437(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6368(7)
_cell_length_b                   21.230(2)
_cell_length_c                   13.4715(14)
_cell_measurement_reflns_used    2071
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.45
_cell_volume                     1886.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10289
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0073P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                2401
_reflns_number_total             3696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7009864-file002.cif
_cod_data_source_block           4Se
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1886.1(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4070754