A Strained Sσim Cσim S Ir Pincer Complex: Intramolecular C−H Activation of an Aromatic Ring
Blug, Matthias; Heuclin, Hadrien; Cantat, Thibault; Le Goff, Xavier-Frederic; Mézailles, Nicolas; Le Floch, Pascal; Organometallics 28 (2009) 1969–; doi:10.1021/om801164p

data_4068924
_publ_section_title
;
 A Strained S\sim C\sim S Ir Pincer Complex: Intramolecular C&#x2212;H
 Activation of an Aromatic Ring
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1969
_journal_paper_doi               10.1021/om801164p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C33 H35 Ir P2 S2'
_chemical_formula_sum            'C33 H35 Ir P2 S2'
_chemical_formula_weight         749.87
_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                93.746(1)
_cell_angle_beta                 96.998(1)
_cell_angle_gamma                104.701(1)
_cell_formula_units_Z            2
_cell_length_a                   9.521(1)
_cell_length_b                   11.397(1)
_cell_length_c                   14.268(1)
_cell_measurement_reflns_used    10122
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1478.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17513
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    4.785
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_correction_T_min  0.4478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.140
_refine_diff_density_min         -2.890
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                7580
_reflns_number_total             8598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801164p_si_002.cif
_cod_data_source_block           xj296
_cod_original_sg_symbol_H-M      'P-1     '
_cod_database_code               4068924