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_7714431
_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         'C46 H35 F9 N3 O6 Yb'
_chemical_formula_sum            'C46 H35 F9 N3 O6 Yb'
_chemical_formula_weight         1069.81
_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   geom
_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                 95.262(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1213(6)
_cell_length_b                   19.8331(10)
_cell_length_c                   11.3132(8)
_cell_measurement_reflns_used    5324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4720
_cell_measurement_theta_min      2.5800
_cell_volume                     2261.4(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.877
_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  0.0633
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19253
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.465
_diffrn_reflns_theta_min         1.808
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 2039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9890
_refine_ls_number_restraints     971
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.696
_reflns_number_gt                7030
_reflns_number_total             9890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03324d2.cif
_cod_data_source_block           L-1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7714431
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.751
_shelx_res_checksum              79301