Efficient methanol carbonylation to methyl acetate catalyzed by a cyclic(alkyl)(amino)carbene iridium complex
Zhang, Dejin; Yang, Guoqiang; Zhao, Yue; Shao, Shouyan; Zhu, Guisheng; Liu, Peijun; Liu, Jia; Hu, Xingbang; Zhang, Zhibing; Catalysis Science & Technology 10 (2020) 6045–6049; doi:10.1039/D0CY00054J

data_1558697
_publ_section_title
;
 Efficient methanol carbonylation to methyl acetate catalyzed by a
 cyclic(alkyl)(amino)carbene iridium complex
;
_journal_issue                   17
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6045
_journal_page_last               6049
_journal_paper_doi               10.1039/D0CY00054J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C24 H35 Cl I0 Ir N O2'
_chemical_formula_weight         597.18
_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-2018/3
_audit_update_record
;
2019-12-02 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4294(3)
_cell_length_b                   15.2306(4)
_cell_length_c                   16.4958(5)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.55
_cell_volume                     2360.38(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23267
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.547
_exptl_absorpt_coefficient_mu    5.789
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0239P)^2^+1.7835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5173
_reflns_number_total             5835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy00054j2.cif
_cod_data_source_block           20191119LI_HXB_ZDJ_0m_a
_cod_depositor_comments
'Adding full bibliography for 1558696--1558697.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558697
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.624
_shelx_res_checksum              81818