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_7716026
_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            'C46 H38 F6 Ir N5 O8 S2'
_chemical_formula_weight         1159.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                 99.506(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1936(4)
_cell_length_b                   12.8662(3)
_cell_length_c                   26.3864(7)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.23
_cell_volume                     4417.6(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37025
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.057
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_min         1.565
_exptl_absorpt_coefficient_mu    3.204
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0419P)^2^+17.0073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6185
_reflns_number_total             7814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00891j2.cif
_cod_data_source_block           fullscan_0m
_cod_depositor_comments
'Adding full bibliography for 7716026--7716027.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716026
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              18572