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_1558696
_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            'C30 H47 Cl Ir N'
_chemical_formula_weight         649.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.789(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1037(6)
_cell_length_b                   11.6662(7)
_cell_length_c                   23.6230(15)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.94
_cell_measurement_theta_min      3.29
_cell_volume                     2758.8(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16260
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        52.995
_diffrn_reflns_theta_max         52.995
_diffrn_reflns_theta_min         3.286
_exptl_absorpt_coefficient_mu    6.882
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1312
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+14.3398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4440
_reflns_number_total             4734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy00054j2.cif
_cod_data_source_block           20190316ZH_zhangzhibing_0m_a
_cod_depositor_comments
'Adding full bibliography for 1558696--1558697.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558696
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              84236