Dual emissive ytterbium(III) complexes with π-conjugated BODIPY-bipyridine ligands.
Senevirathne, Priyangika P.; He, Hongshan; Semeniuc, Radu; Wheeler, Kraig; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6419–6431; doi:10.1039/d5dt00354g

data_7718397
_publ_section_title
;
 Dual emissive ytterbium(III) complexes with &#x3c0;-conjugated
 BODIPY-bipyridine ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6419
_journal_page_last               6431
_journal_paper_doi               10.1039/d5dt00354g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C48 H31 B Cl2 F20 I N4 O6 Yb'
_chemical_formula_weight         1521.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.456(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6619(5)
_cell_length_b                   18.7236(8)
_cell_length_c                   22.661(1)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.79
_cell_measurement_theta_min      3.49
_cell_volume                     5370.7(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction
;
SADABS (Bruker, 2013) and XPREP (Bruker, 2013)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81326
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.062
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.759
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         9827
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          1.268
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+10.1489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6952
_reflns_number_total             9827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00354g2.cif
_cod_data_source_block           16hhe07
_cod_depositor_comments          'Adding full bibliography for 7718397.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718397
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.685
_shelx_res_checksum              34405
_shelx_hkl_checksum              77016