Room temperature tandem hydroamination and hydrosilation/protodesilation catalysis by a tricarbonylchromium-bound iridacycle
Wissam Iali; Frederic La Paglia; Xavier-Frederic Le Goff; Dusan Sredojevic; Michel Pfeffer; Jean-Pierre Djukic; Chem.Commun. 48 (2012) 10310–; doi:10.1039/c2cc35520e

data_7108455
_publ_section_title
;
 Room temperature tandem hydroamination and hydrosilation/protodesilation
 catalysis by a tricarbonylchromium-bound iridacycle
;
_journal_name_full               Chem.Commun.
_journal_page_first              10310
_journal_paper_doi               10.1039/c2cc35520e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C39 H40 Ir N2, C H2 Cl2, Cl'
_chemical_formula_sum            'C40 H42 Cl3 Ir N2'
_chemical_formula_weight         849.31
_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                101.006(1)
_cell_angle_beta                 103.841(1)
_cell_angle_gamma                98.418(1)
_cell_formula_units_Z            2
_cell_length_a                   10.572(1)
_cell_length_b                   12.130(1)
_cell_length_c                   14.836(1)
_cell_measurement_reflns_used    5225
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1776.1(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18121
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    4.015
_exptl_absorpt_correction_T_max  0.6033
_exptl_absorpt_correction_T_min  0.2965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10172
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+3.1388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                9843
_reflns_number_total             10172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35520e.txt
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7108455