Synthesis and Structure of Heterometallic Clusters (IrCo2, IrFe) Containing Bridging 1,2-Dicarba-closo-dodecaborane-1,2-dichalocogenolato Ligands
Wang, Jian-Qiang; Hou, Xiufeng; Weng, Linhong; Jin, Guo-Xin; Organometallics 24 (2005) 826–; doi:10.1021/om049185z

data_4075700
_publ_section_title
;
 Synthesis and Structure of Heterometallic Clusters (IrCo2, IrFe)
 Containing Bridging 1,2-Dicarba-closo-dodecaborane-1,2-dichalocogenolato
 Ligands
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              826
_journal_paper_doi               10.1021/om049185z
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C17 H25 B10 Co2 Ir O5 S2'
_chemical_formula_weight         791.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.146(3)
_cell_length_b                   15.736(5)
_cell_length_c                   34.459(12)
_cell_measurement_temperature    298(2)
_cell_volume                     5502(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            20775
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    6.198
_exptl_absorpt_correction_T_max  0.4566
_exptl_absorpt_correction_T_min  0.3703
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00085(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                4046
_reflns_number_total             4839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049185zsi20041020_014135.cif
_cod_data_source_block           f40910b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pbca
_cod_database_code               4075700