Supramolecular lanthanide assemblies with cucurbit[6]uril: from synthesis and crystal structure to application
Andrienko, Irina V.; Rakhmanova, Mariana I.; Samsonenko, Denis G.; Kovalenko, Ekaterina A.; CrystEngComm 25 (2023) 3460–3471; doi:10.1039/D3CE00301A

data_7246842
_publ_section_title
;
 Supramolecular lanthanide assemblies with cucurbit[6]uril: from synthesis
 and crystal structure to application
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3460
_journal_page_last               3471
_journal_paper_doi               10.1039/D3CE00301A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C36 H92 Er2 N32 O63'
_chemical_formula_weight         2315.93
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   25.8081(6)
_cell_length_b                   25.8081(6)
_cell_length_c                   31.7446(9)
_cell_measurement_reflns_used    13118
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.25
_cell_volume                     18311.0(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20707
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.229
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       plank
_exptl_crystal_F_000             10548
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         8730
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0481P)^2^+16.5480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8490
_reflns_number_total             8730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00301a2.cif
_cod_data_source_block           km777-8
_cod_depositor_comments
'Adding full bibliography for 7246836--7246844.cif.'
_cod_original_cell_volume        18311.0(10)
_cod_database_code               7246842
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.827
_shelx_res_checksum              17409
_shelx_hkl_checksum              43793