Highly tunable emission properties of solid-state supramolecular compounds based on Eu mixed-lanthanide complexes and cucurbit[6]uril
Rakhmanova, Mariana; Sukhikh, Taisiya; Kovalenko, Ekaterina; CrystEngComm 26 (2024) 3954–3963; doi:10.1039/D4CE00375F

data_7248892
_publ_section_title
;
 Highly tunable emission properties of solid-state supramolecular
 compounds based on Eu mixed-lanthanide complexes and cucurbit[6]uril
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              3954
_journal_page_last               3963
_journal_paper_doi               10.1039/D4CE00375F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C36 H56 Eu N26 Nd O28, 5(N O3), 6(H2 O)'
_chemical_formula_sum            'C36 H68 Eu N31 Nd O49'
_chemical_formula_weight         2015.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5893(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4113(6)
_cell_length_b                   13.6182(7)
_cell_length_c                   18.0470(9)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.78
_cell_volume                     3411.5(3)
_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 2014/5 (Sheldrick, 2014)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.990
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46565
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.696
_diffrn_reflns_theta_min         1.613
_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    1.803
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8380.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.779
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0625P)^2^+9.5769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7813
_reflns_number_total             8741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00375f2.cif
_cod_data_source_block           km784-1
_cod_depositor_comments
'Adding full bibliography for 7248890--7248896.cif.'
_cod_database_code               7248892
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. 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
2. Shared sites
{Eu1, Nd1}
3. Restrained distances
 H3WB-H26B_$1
 2.1 with sigma of 0.04
 N4-O41N \\sim N4-O42N \\sim N4-O43N \\sim N5-O51N \\sim N5-O52N \\sim N5-O53N
 with sigma of 0.01
 O41N-O42N \\sim O42N-O43N \\sim O43N-O41N \\sim O51N-O52N \\sim O52N-O53N
\\sim O53N-O51N
 with sigma of 0.01
4. Restrained planarity
 N4, O41N, O42N, O43N
 with sigma of 0.02
 N5, O51N, O52N, O53N
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
N4 \\sim O41N \\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
Uanis(Eu1) = Uanis(Nd1)
6. Others
 Fixed Sof: Eu1(0.5) 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) N4(0.25) O41N(0.25) O42N(0.25) O43N(0.25) N5(0.25) O51N(0.25)
 O52N(0.25) O53N(0.25) Nd1(0.5)
7.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)
7.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
7.c Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C23(H23), C24(H24), C33(H33), C34(H34)
7.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              10937
_shelx_hkl_checksum              46070
_olex2_submission_special_instructions 'No special instructions were received'