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_7028006
_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            'C13 H31 B10 I Mo N2 O S2'
_chemical_formula_weight         626.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   14.222(3)
_cell_length_b                   16.514(3)
_cell_length_c                   10.959(3)
_cell_measurement_reflns_used    15230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.9
_cell_volume                     2573.9(10)
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15230
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.881
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.181
_refine_ls_goodness_of_fit_obs   1.183
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_restrained_S_obs      1.183
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0151P)^2^+7.4041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0869
_refine_ls_wR_factor_obs         0.0853
_reflns_number_observed          4300
_reflns_number_total             4464
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            D802446sup1.cif
_cod_data_source_block           jamesn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0151P)^2^+7.4041P] 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^)+( 0.0151P)^2^+7.4041P] 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      P2(1)2(1)2(1)
_cod_database_code               7028006