Synthesis and Characterization of Binuclear Half-Sandwich Iridium and Rhodium Carbene Complexes Containing 1,2-Dichalcogenolato Carborane or Carbonato Ligands
Jia, Wei-Guo; Han, Ying-Feng; Jin, Guo-Xin; Organometallics 27 (2008) 6035–; doi:10.1021/om800694h

data_4072245
_publ_section_title
;
 Synthesis and Characterization of Binuclear Half-Sandwich Iridium and
 Rhodium Carbene Complexes Containing 1,2-Dichalcogenolato Carborane or
 Carbonato Ligands
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6035
_journal_paper_doi               10.1021/om800694h
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C36 H68 B20 Cl4 N4 Rh2 S4'
_chemical_formula_weight         1249.00
_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                71.071(9)
_cell_angle_beta                 78.586(9)
_cell_angle_gamma                62.268(8)
_cell_formula_units_Z            1
_cell_length_a                   11.104(8)
_cell_length_b                   11.219(8)
_cell_length_c                   14.042(10)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.970
_cell_measurement_theta_min      2.650
_cell_volume                     1462.3(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7366
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        4.45
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.9134
_exptl_absorpt_correction_T_min  0.8740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0945P)^2^+1.1407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                5224
_reflns_number_total             6218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800694h_si_001.cif
_cod_data_source_block           f70918b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1462.3(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072245