The Iridium(III)-Catalyzed Direct C(sp2)– and C(sp3)–H Alkynylation of 2-Acylimidazoles with Various Alkynyl Bromides: Understanding the Full Catalytic Cycle
Mahato, Sanjit K.; Chatani, Naoto; ACS Catalysis 10 (2020) 5173–5178; doi:10.1021/acscatal.0c01189

data_4517572
_publ_section_title
;
 The Iridium(III)-Catalyzed Direct C(sp2)-- and C(sp3)--H Alkynylation of
 2-Acylimidazoles with Various Alkynyl Bromides: Understanding the Full
 Catalytic Cycle
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              5173
_journal_page_last               5178
_journal_paper_doi               10.1021/acscatal.0c01189
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C23 H32 N2 O2 Si'
_chemical_formula_sum            'C23 H32 N2 O2 Si'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
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_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
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_diffrn_detector_area_resol_mean 10.000
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_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
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_diffrn_reflns_av_R_equivalents  0.0439
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15316
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
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_diffrn_reflns_theta_max         76.430
_diffrn_reflns_theta_min         4.464
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.899
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.200
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_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1261P)^2^+5.0176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                3968
_reflns_number_total             4575
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 4517571--4517575.cif.

 Adding full bibliography for 4517571--4517575.cif.
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_cod_database_code               4517572