Temperature-dependent NIR-CPL spectra of chiral Yb(III) complexes.
Sickinger, Annika; Grasser, Maxime; Baguenard, Bruno; Bensalah-Ledoux, Amina; Guy, Laure; Bui, Anh Thy; Guyot, Yannick; Dorcet, Vincent; Pointillart, Fabrice; Cador, Olivier; Guy, Stéphan; Maury, Olivier; Le Guennic, Boris; Riobé, François; Physical chemistry chemical physics : PCCP 26 (2024) 15776–15783; doi:10.1039/d4cp01286k

data_7248668
_publ_section_title
;
 Temperature-dependent NIR-CPL spectra of chiral Yb(III) complexes.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15776
_journal_page_last               15783
_journal_paper_doi               10.1039/d4cp01286k
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C156 H168 F9 N12 O15 S3 Yb'
_chemical_formula_sum            'C156 H168 F9 N12 O15 S3 Yb'
_chemical_formula_weight         2891.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.207(4)
_cell_length_b                   26.800(5)
_cell_length_c                   31.519(5)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.5416
_cell_measurement_theta_min      2.2438
_cell_measurement_wavelength     0.710730
_cell_volume                     18758(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0319437
_diffrn_orient_matrix_UB_12      0.0026923
_diffrn_orient_matrix_UB_13      -0.0222451
_diffrn_orient_matrix_UB_21      0.0313735
_diffrn_orient_matrix_UB_22      0.0083002
_diffrn_orient_matrix_UB_23      -0.0216379
_diffrn_orient_matrix_UB_31      0.0048073
_diffrn_orient_matrix_UB_32      -0.0362796
_diffrn_orient_matrix_UB_33      -0.0066012
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            147455
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         1.757
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       prism
_exptl_crystal_F_000             6028
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1753
_refine_ls_number_reflns         43140
_refine_ls_number_restraints     1289
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2221
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                22420
_reflns_number_total             43140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cp01286k3.cif
_cod_data_source_block           ATB94
_cod_depositor_comments
'Adding full bibliography for 7248667--7248668.cif.'
_cod_database_code               7248668
_shelx_res_checksum              54193
_shelx_fab_checksum              6542