Hydrolysis and Methanolysis of Silanes Catalyzed by Iridium(III) Bis-N-Heterocyclic Carbene Complexes: Influence of the Wingtip Groups
Aliaga-Lavrijsen, Mélanie; Iglesias, Manuel; Cebollada, Andrea; Garcés, Karin; Garc\?ía, Nestor; Sanz Miguel, Pablo J.; Fernández-Alvarez, Francisco J.; Pérez-Torrente, Jesús J.; Oro, Luis A.; Organometallics 34 (2015) 2378–; doi:10.1021/om5011726

data_4085143
_publ_section_title
;
 Hydrolysis and Methanolysis of Silanes Catalyzed by Iridium(III)
 Bis-N-Heterocyclic Carbene Complexes: Influence of the Wingtip Groups
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2378
_journal_paper_doi               10.1021/om5011726
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C19 H29 I2 Ir N6, B F4, C H2 Cl2'
_chemical_formula_sum            'C20 H31 B Cl2 F4 I2 Ir N6'
_chemical_formula_weight         959.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-10T19:04:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.5340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2648(8)
_cell_length_b                   9.2929(6)
_cell_length_c                   26.5659(17)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.32
_cell_volume                     3013.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25231
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    6.702
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.508
_refine_diff_density_min         -3.123
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+68.4811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                4967
_reflns_number_total             7109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5011726_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4085143--4085144.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4085143