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_7719337
_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_sum            'C51 H62 N13 Nd O22'
_chemical_formula_weight         1353.37
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-28 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   22.585(3)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.33
_cell_volume                     5802.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42223
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.325
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.985
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_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Krause et al., 2015)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 4760 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         14285
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                12210
_reflns_number_total             14285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01071c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719337--7719340.cif.
;
_cod_original_cell_volume        5802.2(11)
_cod_database_code               7719337
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.662
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              17316
_shelx_hkl_checksum              10822