Intermolecular C-H activation with an Ir-METAMORPhos piano-stool complex - multiple reaction steps at a reactive ligand.
Oldenhof, S.; Lutz, M.; van der Vlugt, J. I.; Reek, J. N. H.; Chemical communications (Cambridge, England) 51 (2015) 15200–15203; doi:10.1039/c5cc05916j

data_7117875
_publ_section_title
;
 Intermolecular C-H activation with an Ir-METAMORPhos piano-stool complex
 - multiple reaction steps at a reactive ligand.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15200
_journal_page_last               15203
_journal_paper_doi               10.1039/c5cc05916j
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C32 H39 Cl2 Ir N O2 P S'
_chemical_formula_sum            'C32 H39 Cl2 Ir N O2 P S'
_chemical_formula_weight         795.77
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                76.518(1)
_cell_angle_beta                 78.361(1)
_cell_angle_gamma                80.796(1)
_cell_formula_units_Z            2
_cell_length_a                   10.16597(16)
_cell_length_b                   10.5116(3)
_cell_length_c                   15.5310(3)
_cell_measurement_reflns_used    21217
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.01
_cell_volume                     1569.58(6)
_computing_cell_refinement       Eval15
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2012/1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22217
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.571
_exptl_absorpt_correction_T_max  0.6906
_exptl_absorpt_correction_T_min  0.1472
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0117
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+0.9434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0298
_reflns_number_gt                7109
_reflns_number_total             7214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5cc05916j2.cif
_cod_data_source_block           l0473a
_cod_database_code               7117875