Transition metal complexes containing the 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand: crystal structures of [4-MeC5H4NMe]2[Pd(S2C2B10H10)I2], [NEt3H][Mo(η5-C5H5)(NO)(S2C2B10H10)I], [NBu4][Re(O)(S2C2B10H10)2] and [4-MeC5H4NMe]2[{Mo(O)(μ-O)(S2C2B10H10)}2]
McKinney, James D.; Chen, Hongli; Hamor, Thomas A.; Paxton, Keith; Jones, Christopher J.; Journal of the Chemical Society, Dalton Transactions  (1998) 2163–; doi:10.1039/a802446d

data_7028007
_publ_section_title
;
 Transition metal complexes containing the
 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand: crystal structures
 of [4-MeC5H4NMe]2[Pd(S2C2B10H10)I2],
 [NEt3H][Mo(\h5-C5H5)(NO)(S2C2B10H10)I],
 [NBu4][Re(&#xE006;O)(S2C2B10H10)2] and
 [4-MeC5H4NMe]2[{Mo(&#xE006;O)(\m-O)(S2C2B10H10)}2]
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2163
_journal_paper_doi               10.1039/a802446d
_journal_year                    1998
_chemical_formula_sum            'C20 H56 B20 N O Re S4'
_chemical_formula_weight         857.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.989(2)
_cell_length_b                   24.156(5)
_cell_length_c                   16.069(4)
_cell_measurement_reflns_used    15875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.6
_cell_volume                     4100.5(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    texsan
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15875
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.188
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.257
_refine_ls_goodness_of_fit_obs   1.275
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_restrained_S_obs      1.275
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_obs          0.0518
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[s^2^(Fo^2^)+( 0.0241P)^2^+13.7803P] where 
P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_wR_factor_all         0.1058
_refine_ls_wR_factor_obs         0.1017
_reflns_number_observed          5649
_reflns_number_total             6259
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            D802446sup1.cif
_cod_data_source_block           jamesnn3
_cod_original_cell_volume        4100.5(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7028007