Addition of C-C and C-H bonds by pincer-iridium complexes: a combined experimental and computational study.
Laviska, David A.; Guan, Changjian; Emge, Thomas J.; Wilklow-Marnell, Miles; Brennessel, William W.; Jones, William D.; Krogh-Jespersen, Karsten; Goldman, Alan S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16354–16365; doi:10.1039/c4dt02043j

data_7032548
_publ_section_title
;
 Addition of C-C and C-H bonds by pincer-iridium complexes: a combined
 experimental and computational study.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16354
_journal_page_last               16365
_journal_paper_doi               10.1039/c4dt02043j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C33 H43 Ir O P2'
_chemical_formula_sum            'C33 H43 Ir O P2'
_chemical_formula_weight         709.81
_chemical_name_common            (i-PrPNP)Ir(biphenylene)(CO)
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.765(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.587(8)
_cell_length_b                   15.483(9)
_cell_length_c                   13.932(8)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      38.53
_cell_measurement_theta_min      3.02
_cell_volume                     2910(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            108479
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        37.785
_diffrn_reflns_theta_max         38.768
_diffrn_reflns_theta_min         1.974
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.722
_exptl_absorpt_correction_T_max  0.4405
_exptl_absorpt_correction_T_min  0.3478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.794
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         16157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+1.2255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13591
_reflns_number_total             16157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02043j3.cif
_cod_data_source_block           jonmm06
_cod_depositor_comments
'Adding full bibliography for 7032547--7032549.cif.'
_cod_database_code               7032548
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.423
_shelxl_version_number           2014-3
_shelx_res_checksum              95658