Supramolecular bidentate rhodium(I) or iridium(I) phosphine and oxazoline amino acid bioconjugates as selective catalysts for enantioselective reactions.
Bakija, Marija; Opačak, Saša; Perić, Berislav; Chakrabortty, Soumyadeep; Dell'Acqua, Andrea; Baráth, Eszter; de Vries, Johannes G.; Tin, Sergey; Kirin, Srećko I; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1021–1037; doi:10.1039/d4dt02519a

data_7717510
_publ_section_title
;
 Supramolecular bidentate rhodium(I) or iridium(I) phosphine and oxazoline
 amino acid bioconjugates as selective catalysts for enantioselective
 reactions.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1021
_journal_page_last               1037
_journal_paper_doi               10.1039/d4dt02519a
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C48 H52 N4 O8 Rh +, B F4 -'
_chemical_formula_sum            'C48 H52 B F4 N4 O8 Rh'
_chemical_formula_weight         1002.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-22 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5437(4)
_cell_length_b                   10.4027(4)
_cell_length_c                   30.6083(9)
_cell_measurement_reflns_used    16712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.0990
_cell_measurement_theta_min      4.4180
_cell_volume                     6265.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27698
_diffrn_reflns_point_group_measured_fraction_full 0.831
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.746
_diffrn_reflns_theta_min         3.044
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.008(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10689
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0614P)^2^+0.6740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.536
_reflns_Friedel_fraction_full    0.650
_reflns_Friedel_fraction_max     0.579
_reflns_number_gt                9566
_reflns_number_total             10689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02519a2.cif
_cod_data_source_block           Rh1cs2CODBF4_sq
_cod_depositor_comments          'Adding full bibliography for 7717510.cif.'
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               7717510
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              68011
_shelx_hkl_checksum              56077
_shelx_fab_checksum              62081