Tuning the activity and selectivity of iridium-NSiN catalyzed CO2hydrosilylation processes
Julián, Alejandro; Jaseer, E. A.; Garcés, Karin; Fernández-Alvarez, Francisco J.; García-Orduña, Pilar; Lahoz, Fernando J.; Oro, Luis A.; Catal. Sci. Technol. 6 (2016) 4410–; doi:10.1039/C5CY02139A

data_1542345
_publ_section_title
;
 Tuning the activity and selectivity of iridium-NSiN catalyzed
 CO2hydrosilylation processes
;
_journal_issue                   12
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              4410
_journal_paper_doi               10.1039/C5CY02139A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C21 H26 F3 Ir N2 O4 Si'
_chemical_formula_sum            'C21 H26 F3 Ir N2 O4 Si'
_chemical_formula_weight         647.73
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.3040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.2940(17)
_cell_length_b                   11.0400(7)
_cell_length_c                   15.2266(9)
_cell_measurement_reflns_used    7813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.292
_cell_volume                     4431.3(5)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow \w frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.545
_exptl_absorpt_coefficient_mu    6.137
_exptl_absorpt_correction_T_max  0.7089
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.067
_refine_diff_density_max         2.524
_refine_diff_density_min         -3.963
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4525
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+160.5155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3819
_reflns_number_total             4525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cy02139a1.cif
_cod_data_source_block           cmpnd_3
_cod_depositor_comments          'Adding full bibliography for 1542345.cif.'
_cod_database_code               1542345
_shelxl_version_number           2014-3
_shelx_res_checksum              84201