Iridium-Iron-Monocarborane Clusters from Oxidative Insertion Reactions of [IrCl(CO)(PPh~3~)~2~] with Ferracarborane Anions
Andreas Franken; Thomas D. McGrath; F. Gordon A. Stone; Journal of the American Chemical Society 128 (2006) 16169–16177; doi:10.1021/ja065042n

data_4111208
_publ_contact_author_address
; Department of Chemistry and Biochemistry
  Baylor University
  One Bear Place # 97348
  Waco
  TX, 76798-7348
  USA
;
_publ_contact_author_email       Gordon_Stone@baylor.edu
_publ_contact_author_fax         '+1 254 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '+1 254 710 4427'
_publ_section_title
;
 Iridium-Iron-Monocarborane Clusters from Oxidative Insertion Reactions of
 [IrCl(CO)(PPh~3~)~2~] with Ferracarborane Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16169
_journal_page_last               16177
_journal_paper_doi               10.1021/ja065042n
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C43 H38 B7 Fe2 Ir O6 P2, C5 H12'
_chemical_formula_sum            'C48 H50 B7 Fe2 Ir O6 P2'
_chemical_formula_weight         1164.39
_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_date             ' 2006'
_audit_creation_method           SHELXL-97
_audit_update_record
;
 ?
;
_cell_angle_alpha                72.062(4)
_cell_angle_beta                 82.995(4)
_cell_angle_gamma                82.308(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7087(7)
_cell_length_b                   15.2385(10)
_cell_length_c                   16.2322(12)
_cell_measurement_reflns_used    5801
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.31
_cell_volume                     2488.2(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX 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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    3.354
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                10670
_reflns_number_total             14109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065042nsi20060713_084538.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4111208