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_4068925
_publ_section_title
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 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         'C43 H36 Ir P3 S2, C H2 Cl2'
_chemical_formula_sum            'C44 H38 Cl2 Ir P3 S2'
_chemical_formula_weight         986.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.767(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   48.448(1)
_cell_length_b                   13.092(1)
_cell_length_c                   34.036(1)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     15848.5(14)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22642
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_T_max  0.5198
_exptl_absorpt_correction_T_min  0.4188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             7840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.435
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         22642
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+440.6391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                17503
_reflns_number_total             22642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801164p_si_002.cif
_cod_data_source_block           hh44
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        15848.5(13)
_cod_original_sg_symbol_H-M      'C2/c     '
_cod_database_code               4068925