Cyclometallated iridium NHC complexes containing self-isomerised ligands as catalysts for hydrosilylation and transfer hydrogenation reactions
van Vuuren, Estefan; Malan, Frederick P.; Landman, Marilé; New Journal of Chemistry 47 (2023) 5203–5215; doi:10.1039/D2NJ05727A

data_7062266
_publ_section_title
;
 Cyclometallated iridium NHC complexes containing self-isomerised ligands
 as catalysts for hydrosilylation and transfer hydrogenation reactions
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5203
_journal_page_last               5215
_journal_paper_doi               10.1039/D2NJ05727A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C14 H21 Cl2 Ir N2'
_chemical_formula_weight         480.43
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_audit_update_record
;
2021-04-22 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
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_cell_volume                     3135.67(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    19.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
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_refine_diff_density_max         2.108
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_refine_ls_extinction_method     none
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_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^)+(0.0456P)^2^+51.2783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2868
_reflns_number_total             3098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05727a2.cif
_cod_data_source_block           EVV15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062265--7062269.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062266
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              30934