The Zwitterion [8,8′-μ-CH2O(CH3)-(1,2-C2B9H10)2-3,3′-Co]0as a Versatile Building Block To Introduce Cobalt Bis(Dicarbollide) Ion into Organic Molecules
Plešek, Jaromír; Grüner, Bohumír; Šícha, Václav; Bőhmer, Volker; Císařová, Ivana; Organometallics 31 (2012) 1703–; doi:10.1021/om200938n

data_4076337
_publ_section_title
;
 The Zwitterion
 [8,8&#x2032;-\m-CH2O(CH3)-(1,2-C2B9H10)2-3,3&#x2032;-Co]0as a Versatile
 Building Block To Introduce Cobalt Bis(Dicarbollide) Ion into Organic
 Molecules
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1703
_journal_paper_doi               10.1021/om200938n
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C55 H84 B18 Co Cs N2 O5, 3.5(C H Cl3)'
_chemical_formula_sum            'C58.5 H87.5 B18 Cl10.5 Co Cs N2 O5'
_chemical_formula_weight         1657.45
_chemical_name_systematic
; 
 ? 
;
_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                94.4656(11)
_cell_angle_beta                 99.3420(10)
_cell_angle_gamma                107.1882(7)
_cell_formula_units_Z            4
_cell_length_a                   14.5021(2)
_cell_length_b                   18.3083(3)
_cell_length_c                   31.5734(5)
_cell_measurement_reflns_used    20418
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      1
_cell_volume                     7831.7(2)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            70041
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1721
_refine_ls_number_reflns         26398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0822
_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^)+(0.1122P)^2^+57.7985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                19151
_reflns_number_total             26398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om200938n_si_001.cif
_cod_data_source_block           Cs-9
_cod_original_formula_sum        'C58.50 H87.50 B18 Cl10.50 Co Cs N2 O5'
_cod_database_code               4076337