A highly active Cp*Ir complex with an anionic N,N-donor chelate ligand catalyzes the robust regeneration of NADH under physiological conditions
Zhao, Li-Jun; Yin, Zequn; Shi, Yusheng; Sun, Wen; Sun, Libo; Su, Huijuan; Sun, Xun; Zhang, Weiling; Xia, Linyan; Qi, Caixia; Catalysis Science & Technology 11 (2021) 7982–7991; doi:10.1039/D1CY01458G

data_1565037
_publ_section_title
;
 A highly active Cp*Ir complex with an anionic N,N-donor chelate ligand
 catalyzes the robust regeneration of NADH under physiological conditions
;
_journal_issue                   24
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7982
_journal_page_last               7991
_journal_paper_doi               10.1039/D1CY01458G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C23 H24 Cl Ir N2 O3'
_chemical_formula_sum            'C23 H24 Cl Ir N2 O3'
_chemical_formula_weight         604.09
_chemical_melting_point          296
_chemical_name_common            '[Cp*Ir(pba)Cl]'
_chemical_name_systematic
'4-(picolinamido)benzoic acid pentamethylcyclopentadiene iridium complex'
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3271(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4748(8)
_cell_length_b                   16.3845(11)
_cell_length_c                   21.7988(14)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.25
_cell_volume                     4442.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36633
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    6.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol and diethyl ether'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.106
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7811
_refine_ls_number_restraints     2548
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0493
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5499
_reflns_number_total             7811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cy01458g2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 1565037.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565037
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              24464