Improving the conjugation of organic ligands enhances the antenna effect and promotes the luminescence and optical imaging of chiral mononuclear Eu(iii) complexes.
Li, Ru-Yan; Tang, Meng-Juan; Li, Yun-Lan; Yang, Fan; Zou, Hua-Hong; Wang, Hai-Ling; Zhu, Zhong-Hong; Chemical science 17 (2026) 4157–4167; doi:10.1039/d5sc09594h

data_1576656
_publ_section_title
;
 Improving the conjugation of organic ligands enhances the antenna effect
 and promotes the luminescence and optical imaging of chiral mononuclear
 Eu(iii) complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4157
_journal_page_last               4167
_journal_paper_doi               10.1039/d5sc09594h
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C26 H22 Eu N7 O9)'
_chemical_formula_sum            'C52 H44 Eu2 N14 O18'
_chemical_formula_weight         1456.941
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-11 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                75.746(2)
_cell_angle_beta                 68.755(2)
_cell_angle_gamma                77.174(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5245(2)
_cell_length_b                   12.6520(3)
_cell_length_c                   12.7210(3)
_cell_measurement_reflns_used    14411
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.6380
_cell_measurement_theta_min      3.3580
_cell_volume                     1369.73(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.115a 64-bit (release 15-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.8040
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -26.00  28.00   0.50    2.56    --   -4.63 -99.00 150.00  108
  2  \w    -26.00  15.00   0.50    2.56    --   -4.63 -99.00 -90.00   82
  3  \w     -6.00  24.00   0.50    2.56    --   -4.63 -99.00 -60.00   60
  4  \w    -17.00  14.00   0.50    2.56    --   -4.63 -99.00   0.00   62
  5  \w    -26.00  34.00   0.50    2.56    --    5.49 -99.00  30.00  120
  6  \w    -67.00  28.00   0.50    2.56    --    5.49 -77.00 -60.00  190
  7  \w    -17.00  36.00   0.50    2.56    --   -4.63  37.00  90.00  106
  8  \w    -27.00  68.00   0.50    2.56    --   -4.63  77.00  90.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0796706000
_diffrn_orient_matrix_UB_12      -0.0143759000
_diffrn_orient_matrix_UB_13      -0.0253316000
_diffrn_orient_matrix_UB_21      -0.0059676000
_diffrn_orient_matrix_UB_22      -0.0558134000
_diffrn_orient_matrix_UB_23      0.0267379000
_diffrn_orient_matrix_UB_31      -0.0119228000
_diffrn_orient_matrix_UB_32      -0.0098933000
_diffrn_orient_matrix_UB_33      -0.0484302000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.8040
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20609
_diffrn_reflns_point_group_measured_fraction_full 0.8793
_diffrn_reflns_point_group_measured_fraction_max 0.6560
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             724.688
_refine_diff_density_max         0.6765
_refine_diff_density_min         -0.6693
_refine_diff_density_rms         0.1254
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.023(12)
_refine_ls_d_res_high            0.6926
_refine_ls_d_res_low             6.1894
_refine_ls_goodness_of_fit_ref   0.7534
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11339
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.7532
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.508
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              -16
_reflns_number_gt                10510
_reflns_number_total             11339
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc09594h2.cif
_cod_data_source_block           ZZH-LRY-R_auto
_cod_depositor_comments
'Adding full bibliography for 1576656--1576657.cif.'
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               1576656
_chemical_oxdiff_formula         'C N O Eu H'
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C14(H14), C40(H40), C7(H7), C33(H33)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C20(H20), C19(H19), C18(H18),
 C17(H17), C16(H16), C46(H46), C45(H45), C44(H44), C43(H43), C42(H42), C39(H39),
  C38(H38), C37(H37), C36(H36), C35(H35), C1(H1), C2(H2), C3(H3), C4(H4),
 C26(H26), C23(H23), C24(H24), C25(H25), C52(H52), C51(H51), C50(H50), C49(H49),
  C27(H27), C30(H30), C29(H29), C28(H28), C32(H32), C47(H47), C21(H21), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.340
_oxdiff_exptl_absorpt_empirical_full_min 0.620