Multicolor luminescence of supramolecular compounds based on mixed Dy-lanthanide complexes and cucurbit[6]uril for logic gate operation and WLED application.
Rakhmanova, Mariana I.; Sukhikh, Taisiya S.; Andrienko, Irina V.; Kovalenko, Ekaterina A.; Physical chemistry chemical physics : PCCP  (2025) –; doi:10.1039/d5cp01338k

data_7250450
_publ_section_title
;
 Multicolor luminescence of supramolecular compounds based on mixed
 Dy-lanthanide complexes and cucurbit[6]uril for logic gate operation and
 WLED application.
;
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_paper_doi               10.1039/d5cp01338k
_journal_year                    2025
_chemical_formula_moiety
'2(Dy0.72 Er0.28 H16 O8), C36 H36 N24 O12, 8(N O3), 11(H2 O)'
_chemical_formula_sum            'C36 H90 Dy1.44 Er0.56 N32 O63'
_chemical_formula_weight         2306.98
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-10 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   25.8207(7)
_cell_length_b                   25.8207(7)
_cell_length_c                   31.7971(7)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.49
_cell_volume                     18359.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            10539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_min         1.577
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0854 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.8778.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       prism
_exptl_crystal_F_000             10414
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10539
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0538P)^2^+70.3310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8882
_reflns_number_total             10539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp01338k2.cif
_cod_data_source_block           km794-8
_cod_original_cell_volume        18359.2(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7250450
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.823
_shelx_estimated_absorpt_t_min   0.725
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5376(11)
 0.4624(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H,H) groups
3. Shared sites
{Er1, Dy1}
4. Restrained distances
 H3WB-H2WA
 -2.12 with sigma of 0.04
 Er1-H1MA \\sim Er1-H1MB
 with sigma of 0.02
 N4-O41N \\sim N4-O42N \\sim N4-O43N \\sim N4-O41' \\sim N5-O51N \\sim N5-O52N
\\sim N5-O53N \\sim N6-O61N
 \\sim N6-O62N \\sim N6-O63N \\sim N7-O71N \\sim N7-O72N \\sim N7-O73N
 with sigma of 0.01
 O41N-O42N \\sim O42N-O43N \\sim O42N-O41N \\sim O41'-O42N \\sim O41'-O43N
\\sim O51N-O52N \\sim O52N-
 O53N \\sim O52N-O51N \\sim O61N-O62N \\sim O62N-O63N \\sim O63N-O61N \\sim
O71N-O72N \\sim O72N-O73N ~
 O73N-O71N
 with sigma of 0.01
 Dy1-H1MC \\sim Dy1-H1MD
 with sigma of 0.02
 Er1-H2MA \\sim Er1-H2MB
 with sigma of 0.02
 Dy1-H2MC \\sim Dy1-H2MD
 with sigma of 0.02
 Er1-H3MA \\sim Er1-H3MB
 with sigma of 0.02
 Dy1-H3MC \\sim Dy1-H3MD
 with sigma of 0.02
 Er1-H6MA \\sim Er1-H6MB
 with sigma of 0.02
 Dy1-H6MC \\sim Dy1-H6MD
 with sigma of 0.02
5. Restrained planarity
 N5, O51N, O52N, O53N
 with sigma of 0.03
 N6, O61N, O62N, O63N
 with sigma of 0.03
 N7, O71N, O72N, O73N
 with sigma of 0.03
6. Uiso/Uaniso restraints and constraints
O7W \\sim O8W \\sim O9W: within 3A with sigma of 0.003 and sigma for terminal
atoms of 0.005 within 3A
N4 \\sim O41N \\sim O41' \\sim O42N \\sim O43N \\sim N5 \\sim O51N \\sim O52N
\\sim O53N: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
N6 \\sim O61N \\sim O62N \\sim O63N: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
N7 \\sim O71N \\sim O72N \\sim O73N: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.003 within 2A
Uanis(O10W) \\sim Ueq, Uanis(O7W) \\sim Ueq, Uanis(O8W) \\sim Ueq, Uanis(O11W)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N7) \\sim Ueq, Uanis(O71N) \\sim Ueq, Uanis(O72N) \\sim Ueq, Uanis(O73N)
\\sim Ueq, Uanis(O63N) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.007
Uanis(Er1) = Uanis(Dy1)
7. Others
 1*[Sof(O7W)]+1*[Sof(O8W)]+1*[Sof(O9W)]=1 with esd of 0.000001
 Sof(N5)=Sof(O51N)=Sof(O52N)=Sof(O53N)=0.8*(1-FVAR(5))
 Sof(O41N)=Sof(O41')=0.4*FVAR(5)
 Sof(N4)=Sof(O42N)=Sof(O43N)=0.8*FVAR(5)
 Fixed Sof: Er1(0.28) H1MA(0.5) H1MB(0.5) H1MC(0.5) H1MD(0.5) H2MA(0.5)
 H2MB(0.5) H2MC(0.5) H2MD(0.5) H3MA(0.5) H3MB(0.5) H3MC(0.5) H3MD(0.5)
 H4MA(0.5) H4MB(0.5) H4MC(0.5) H4MD(0.5) H5MA(0.5) H5MB(0.5) H5MC(0.5)
 H5MD(0.5) H6MA(0.5) H6MB(0.5) H6MC(0.5) H6MD(0.5) H7MA(0.5) H7MB(0.5)
 H7MC(0.5) H7MD(0.5) H8MA(0.5) H8MB(0.5) H8MC(0.5) H8MD(0.5) O4W(0.333333)
 O5W(0.333333) O6W(0.333333) O10W(0.333333) O11W(0.166667) N6(0.12) O61N(0.12)
 O62N(0.12) O63N(0.12) N7(0.08) O71N(0.08) O72N(0.08) O73N(0.08) Dy1(0.72)
8.a Riding coordinates:
 O1M(H1MA,H1MB), O1M(H1MC,H1MD), O2M(H2MA,H2MB), O2M(H2MC,H2MD), O3M(H3MA,
 H3MB), O3M(H3MC,H3MD), O4M(H4MA,H4MB), O4M(H4MC,H4MD), O5M(H5MA,H5MB),
 O5M(H5MC,H5MD), O6M(H6MA,H6MB), O6M(H6MC,H6MD), O7M(H7MA,H7MB), O7M(H7MC,H7MD),
  O8M(H8MA,H8MB), O8M(H8MC,H8MD)
8.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
8.c Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C23(H23), C24(H24), C33(H33), C34(H34)
8.d Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C25(H25A,H25B), C26(H26A,H26B), C35(H35A,
 H35B), C36(H36A,H36B)
;
_shelx_res_checksum              99080
_olex2_submission_special_instructions 'No special instructions were received'