Two pairs of chiral YbIII enantiomers presenting distinct NIR luminescence and circularly polarized luminescence performances with giant differences in second-harmonic generation responses
Du, Xiaodi; Zhang, Zhiqiang; Gao, Cong-Li; Li, Fengcai; Li, Xi-Li; Dalton Transactions  (2023) –; doi:10.1039/D3DT03324D

data_7714432
_publ_section_title
;
 Two pairs of chiral YbIII enantiomers presenting distinct NIR
 luminescence and circularly polarized luminescence performances with
 giant differences in second-harmonic generation responses
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03324D
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C61 H50 N3 O6 Yb, C47 H39 O7 Yb'
_chemical_formula_sum            'C108 H89 N3 O13 Yb2'
_chemical_formula_weight         1982.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.852(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3289(6)
_cell_length_b                   20.9947(12)
_cell_length_c                   21.4061(12)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7610
_cell_measurement_theta_min      3.8530
_cell_volume                     4586.7(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19918
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         3.481
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.767
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 3607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0094P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.741
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                11501
_reflns_number_total             14260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03324d2.cif
_cod_data_source_block           D-2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7714432
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19179