Single and Double C‒H Activation of Biphenyl or Phenanthrene. An Example of C‒H Addition to Ir(III) More Facile than Addition to Ir(I)
Laviska, David A.; Zhou, Tian; Kumar, Akshai; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.; Organometallics 35 (2016) 1613–; doi:10.1021/acs.organomet.6b00055

data_4086528
_publ_section_title
;
 Single and Double C--H Activation of Biphenyl or Phenanthrene. An Example
 of C--H Addition to Ir(III) More Facile than Addition to Ir(I)
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1613
_journal_paper_doi               10.1021/acs.organomet.6b00055
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C36 H50 F2 Ir P2, 0.167(C6 H8)'
_chemical_formula_sum            'C37 H51.33 F2 Ir P2'
_chemical_formula_weight         788.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   40.4356(18)
_cell_length_b                   40.4356(18)
_cell_length_c                   10.8664(5)
_cell_measurement_reflns_used    8552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      2.43
_cell_volume                     15386.7(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62709
_diffrn_reflns_theta_full        32.04
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    4.034
_exptl_absorpt_correction_T_max  0.6653
_exptl_absorpt_correction_T_min  0.3678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             7170
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.775
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         11873
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0430P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                10001
_reflns_number_total             11873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00055_si.cif
_cod_data_source_block           22flbiph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        15386.6(12)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4086528