An ambient pressure, direct hydrogenation of ketones.
Zhang, Long; Lu, Zhiyao; Rander, Andrew R.; Williams, Travis J.; Chemical communications (Cambridge, England) 59 (2023) 8107–8110; doi:10.1039/d3cc01014g

data_7131782
_publ_section_title
;
 An ambient pressure, direct hydrogenation of ketones.
;
_journal_issue                   52
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8107
_journal_page_last               8110
_journal_paper_doi               10.1039/d3cc01014g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C20 H21 Ir N3 O2, C F3 O3 S'
_chemical_formula_sum            'C21 H21 F3 Ir N3 O5 S'
_chemical_formula_weight         676.67
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.459(5)
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_cell_angle_gamma                98.090(5)
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_cell_length_b                   10.972(3)
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_cell_measurement_reflns_used    9198
_cell_measurement_temperature    100.(2)
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_cell_volume                     1197.4(6)
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'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
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_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
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_exptl_absorpt_coefficient_mu    5.723
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -1.413
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+1.7445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                6189
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_reflns_threshold_expression     'I > 2\s(I)'
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