C-H activation of ethers by pyridine tethered PCsp3P-type iridium complexes.
Cui, Peng; Babbini, Dominic C.; Iluc, Vlad M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10007–10016; doi:10.1039/c6dt00303f

data_7038788
_publ_section_title
;
 C-H activation of ethers by pyridine tethered PCsp3P-type iridium
 complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10007
_journal_page_last               10016
_journal_paper_doi               10.1039/c6dt00303f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C54 H46 Ir N O P2'
_chemical_formula_weight         979.06
_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
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                77.710(2)
_cell_angle_beta                 80.875(3)
_cell_angle_gamma                85.402(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4635(10)
_cell_length_b                   13.3359(12)
_cell_length_c                   15.8836(15)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.14
_cell_measurement_theta_min      2.24
_cell_volume                     2135.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II'
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.242
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.649
_refine_diff_density_min         -3.069
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6065
_reflns_number_total             7517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00303f2.cif
_cod_data_source_block           pc8b
_cod_depositor_comments
'Adding full bibliography for 7038785--7038788.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038788