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_7246838
_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 H69 Gd2 N31 O49'
_chemical_formula_weight         2034.72
_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
_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                 105.395(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.360(2)
_cell_length_b                   13.586(3)
_cell_length_c                   17.933(3)
_cell_measurement_reflns_used    30747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.0
_cell_volume                     3373.1(10)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74500
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_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            31820
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.077
_diffrn_reflns_theta_min         1.998
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9256
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+5.6376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8985
_reflns_number_total             9256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00301a2.cif
_cod_data_source_block           km777-6
_cod_depositor_comments
'Adding full bibliography for 7246836--7246844.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246838
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.719
_shelx_res_checksum              4719
_shelx_hkl_checksum              72799