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_4072244
_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            'C17 H32 B10 Ir N2 Se2'
_chemical_formula_weight         722.67
_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                72.147(5)
_cell_angle_beta                 80.786(5)
_cell_angle_gamma                60.952(5)
_cell_formula_units_Z            2
_cell_length_a                   11.215(4)
_cell_length_b                   11.238(4)
_cell_length_c                   14.053(5)
_cell_measurement_reflns_used    717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.736
_cell_measurement_theta_min      2.946
_cell_volume                     1473.7(9)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7531
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        6.33
_exptl_absorpt_coefficient_mu    7.009
_exptl_absorpt_correction_T_max  0.5408
_exptl_absorpt_correction_T_min  0.3346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.100
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4394
_reflns_number_total             6344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800694h_si_001.cif
_cod_data_source_block           f70614a
_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        1473.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072244