A ratiometric substrate for rapid evaluation of transfer hydrogenation efficiency in solution.
Young, Yen-An; Nguyen, Huong T. H.; Nguyen, Hieu D.; Ganguly, Tuhin; Nguyen, Yennie H.; Do, Loi H.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8887–8892; doi:10.1039/d4dt00891j

data_7716027
_publ_section_title
;
 A ratiometric substrate for rapid evaluation of transfer hydrogenation
 efficiency in solution.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8887
_journal_page_last               8892
_journal_paper_doi               10.1039/d4dt00891j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C73 H68 Cl2 Ir2 N8 O6'
_chemical_formula_weight         1608.65
_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
;
2024-02-28 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.362(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4845(4)
_cell_length_b                   26.7158(7)
_cell_length_c                   10.6048(3)
_cell_measurement_reflns_used    6522
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.45
_cell_volume                     3534.05(18)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0778
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39214
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.093
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         1.524
_exptl_absorpt_coefficient_mu    3.893
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.386
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6261
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0597P)^2^+19.6851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4844
_reflns_number_total             6261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00891j2.cif
_cod_data_source_block           fullscan_0ma
_cod_depositor_comments
'Adding full bibliography for 7716026--7716027.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716027
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52767