Near-infrared emissive mononuclear lanthanide(III) complexes based on chiral Schiff base ligands: synthesis, crystal structure, luminescence, and magnetic properties.
Jeong, Yuri; Le, Ngoc Tram Anh; Ju, Jeyun; Olshevskaia, Iuliia; Cho, Daeheum; Tokunaga, Ryuya; Hayami, Shinya; Min, Kil Sik; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14533–14546; doi:10.1039/d5dt01071c

data_7719340
_publ_section_title
;
 Near-infrared emissive mononuclear lanthanide(III) complexes based on
 chiral Schiff base ligands: synthesis, crystal structure, luminescence,
 and magnetic properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14533
_journal_page_last               14546
_journal_paper_doi               10.1039/d5dt01071c
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C40 H32 Er N12 O20, C6 H16 N'
_chemical_formula_sum            'C46 H48 Er N13 O20'
_chemical_formula_weight         1270.23
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.3689(16)
_cell_length_b                   13.3689(16)
_cell_length_c                   49.867(11)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.40
_cell_volume                     7719(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ShelXle
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            19248
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        22.984
_diffrn_reflns_theta_max         22.984
_diffrn_reflns_theta_min         1.759
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             3858
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 1501 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     631
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.855
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                4837
_reflns_number_total             6651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01071c2.cif
_cod_data_source_block           pgh_002_11_er_a_CCDC_2448371
_cod_depositor_comments
'Adding full bibliography for 7719337--7719340.cif.'
_cod_original_cell_volume        7718(2)
_cod_database_code               7719340
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.801
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              9760
_shelx_hkl_checksum              78450