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_7028005
_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            'C16 H30 B10 I2 N2 Pd S2'
_chemical_formula_weight         782.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.706(5)
_cell_length_b                   20.764(5)
_cell_length_c                   7.505(2)
_cell_measurement_reflns_used    13515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.5
_cell_volume                     2915.0(13)
_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  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13515
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.908
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.116
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_obs          0.0415
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0502P)^2^+0.8233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1148
_refine_ls_wR_factor_obs         0.1070
_reflns_number_observed          2222
_reflns_number_total             2531
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            D802446sup1.cif
_cod_data_source_block           mckin3bnn1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0502P)^2^+0.8233P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0502P)^2^+0.8233P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7028005