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_4076335
_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         'C24 H40 B18 Co O P, 0.5(C H CL3)'
_chemical_formula_sum            'C24.5 H40.5 B18 Cl1.5 Co O P'
_chemical_formula_weight         688.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.6951(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.2599(3)
_cell_length_b                   12.90460(10)
_cell_length_c                   34.2320(3)
_cell_measurement_reflns_used    16810
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     14061.9(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            145843
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         16131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0590P)^2^+6.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                12691
_reflns_number_total             16131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om200938n_si_001.cif
_cod_data_source_block           6d
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24.50 H40.50 B18 Cl1.50 Co O P'
_cod_database_code               4076335