Metal‒Ligand Cooperative Proton Transfer as an Efficient Trigger for Rhodium-NHC-Pyridonato Catalyzed gem-Specific Alkyne Dimerization
Galiana-Cameo, María; Urriolabeitia, Asier; Barrenas, Eduardo; Passarelli, Vincenzo; Pérez-Torrente, Jesús J.; Di Giuseppe, Andrea; Polo, Víctor; Castarlenas, Ricardo; ACS Catalysis 11 (2021) 7553–7567; doi:10.1021/acscatal.1c00602

data_4518811
_publ_section_title
;
 Metal--Ligand Cooperative Proton Transfer as an Efficient Trigger for
 Rhodium-NHC-Pyridonato Catalyzed gem-Specific Alkyne Dimerization
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              7553
_journal_page_last               7567
_journal_paper_doi               10.1021/acscatal.1c00602
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C40 H54 N3 O Rh'
_chemical_formula_sum            'C40 H54 N3 O Rh'
_chemical_formula_weight         695.77
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3070(10)
_cell_angle_gamma                90
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_cell_measurement_theta_max      26.350
_cell_measurement_theta_min      2.261
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_computing_cell_refinement       'SAINT+ in APEX3 (Bruker AXS,2017)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_unetI/netI     0.0313
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         1.807
_exptl_absorpt_coefficient_mu    0.510
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_exptl_absorpt_correction_T_min  0.8102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX3 package (Bruker AXS, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6806
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0242P)^2^+2.2530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5994
_reflns_number_total             6806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c00602_si_002.cif
_cod_data_source_block           VPX236_MGC317
_cod_depositor_comments          'Adding full bibliography for 4518811.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518811
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86378
_shelx_hkl_checksum              47699