Tuning the visible circularly polarized luminescence in highly emissive chiral terbium and europium chlorides.
Chen, Congcong; Luo, Zhongshiqi; Zhang, Mengke; Li, Xiaojing; Zhang, Tonghuan; Chen, Jian; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12658–12666; doi:10.1039/d5dt01465d

data_7719137
_publ_section_title
;
 Tuning the visible circularly polarized luminescence in highly emissive
 chiral terbium and europium chlorides.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12658
_journal_page_last               12666
_journal_paper_doi               10.1039/d5dt01465d
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         '3(Cl6 Eu), Cl, 5(C5 H14 N2)'
_chemical_formula_sum            'C25 H70 Cl19 Eu3 N10'
_chemical_formula_weight         1640.34
_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_creation_date             2024-05-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8851(8)
_cell_length_b                   16.1619(10)
_cell_length_c                   27.4187(18)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.272
_cell_measurement_theta_min      2.509
_cell_volume                     5709.9(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            88614
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         1.746
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.176
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1116 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.8622.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       block
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 3765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(6)
_refine_ls_extinction_coef       0.000136(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         10427
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+10.6832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9292
_reflns_number_total             10427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01465d2.cif
_cod_data_source_block           REu
_cod_depositor_comments
'Adding full bibliography for 7719134--7719137.cif.'
_cod_database_code               7719137
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C14(H14), C19(H19), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b), N2(H2a,H2b), N10(H10d,H10e), N4(H4a,H4b), N1(H1a,H1b), N6(H6c,
 H6d), N9(H9a,H9b), N7(H7c,H7d), N8(H8c,H8d), C12(H12a,H12b), N5(H5d,H5e),
 C23(H23a,H23b), C22(H22a,H22b), C6(H6a,H6b), C3(H3c,H3d), C2(H2c,H2d),
 C18(H18a,H18b), C13(H13a,H13b), C7(H7a,H7b), C21(H21a,H21b), C11(H11a,H11b),
 C17(H17a,H17b), C8(H8a,H8b), C1(H1c,H1d), C16(H16a,H16b)
3.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C15(H15a,H15b,H15c), C25(H25a,H25b,H25c), C5(H5a,H5b,
 H5c), C20(H20a,H20b,H20c)
;
_shelx_res_checksum              49698
_shelx_hkl_checksum              21571
_olex2_submission_special_instructions 'No special instructions were received'