Controlling the Selectivity of C‒H Activation in Pyridinium Triazolylidene Iridium Complexes: Mechanistic Details and Influence of Remote Substituents
Donnelly, Kate F.; Lalrempuia, Ralte; Müller-Bunz, Helge; Clot, Eric; Albrecht, Martin; Organometallics 34 (2015) 858–; doi:10.1021/om501197g

data_4085544
_publ_section_title
;
 Controlling the Selectivity of C--H Activation in Pyridinium
 Triazolylidene Iridium Complexes: Mechanistic Details and Influence of
 Remote Substituents
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              858
_journal_paper_doi               10.1021/om501197g
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C28 H29 F5 Ir N5, 2 (C F3 O3 S)'
_chemical_formula_sum            'C30 H29 F11 Ir N5 O6 S2'
_chemical_formula_weight         1020.90
_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
_cell_angle_alpha                98.720(3)
_cell_angle_beta                 106.596(3)
_cell_angle_gamma                94.814(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0597(3)
_cell_length_b                   12.5524(4)
_cell_length_c                   13.4151(4)
_cell_measurement_reflns_used    23007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5784
_cell_measurement_theta_min      3.4016
_cell_volume                     1748.17(10)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31027
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    4.048
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.1947
_exptl_crystal_size_mid          0.1543
_exptl_crystal_size_min          0.0376
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                7814
_reflns_number_total             8679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om501197g_si_003.cif
_cod_data_source_block           alb50
_cod_depositor_comments          'Adding full bibliography for 4085544.cif.'
_cod_original_cell_volume        1748.17(9)
_cod_database_code               4085544