Half-Sandwich Iridium Complexes with Hydrazone Ligands: Preparation, Structure and Catalytic Synthesis of Cyanosilylethers under Air
Yao, Zi-Jian; Gao, Song; Liu, Zhen-Jiang; Luo, Yu-Zhou; Dalton Transactions  (2023) –; doi:10.1039/D3DT01617J

data_7713464
_publ_section_title
;
 Half-Sandwich Iridium Complexes with Hydrazone Ligands: Preparation,
 Structure and Catalytic Synthesis of Cyanosilylethers under Air
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01617J
_journal_year                    2023
_chemical_formula_sum            'C25 H28 Cl Ir N2 O'
_chemical_formula_weight         600.14
_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-2016/6
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6120(3)
_cell_length_b                   11.8772(4)
_cell_length_c                   22.7340(8)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      59.37
_cell_measurement_theta_min      4.60
_cell_volume                     2303.89(14)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31774
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.995
_diffrn_reflns_theta_min         4.599
_exptl_absorpt_coefficient_mu    8.242
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.186
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+2.1846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4755
_reflns_number_total             4974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01617j2.cif
_cod_data_source_block           ga_220107a_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713464
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.232
_shelx_estimated_absorpt_t_max   0.319
_shelx_res_checksum              56694