Iridium(i) complexes bearing hemilabile coumarin-functionalised N-heterocyclic carbene ligands with application as alkyne hydrosilylation catalysts.
Karataş, Mert Olgun; Alıcı, Bülent; Passarelli, Vincenzo; Özdemir, Ismail; Pérez-Torrente, Jesús J; Castarlenas, Ricardo; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11206–11215; doi:10.1039/d1dt01946e

data_7707939
_publ_section_title
;
 Iridium(i) complexes bearing hemilabile coumarin-functionalised
 N-heterocyclic carbene ligands with application as alkyne hydrosilylation
 catalysts.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11206
_journal_page_last               11215
_journal_paper_doi               10.1039/d1dt01946e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C35 H36 Cl Ir N2 O2, 1.75 (C H Cl3)'
_chemical_formula_sum            'C36.75 H37.75 Cl6.25 Ir N2 O2'
_chemical_formula_weight         953.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4666(9)
_cell_length_b                   14.5473(9)
_cell_length_c                   15.8594(9)
_cell_measurement_reflns_used    8648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.126
_cell_measurement_theta_min      2.240
_cell_volume                     3548.4(4)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow 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  0.0629
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.550
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.6036
_exptl_absorpt_correction_T_min  0.4667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       prism
_exptl_crystal_F_000             1886
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+13.0640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6650
_reflns_number_total             8481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01946e2.cif
_cod_data_source_block           compound_5b_VPX101_OKZ137
_cod_depositor_comments
'Adding full bibliography for 7707938--7707939.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707939
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95899
_shelx_hkl_checksum              88125
_shelx_fab_checksum              3841