Surface inclusion and dynamics of cucurbit[7]uril-based supramolecular complexes.
Santos Hurtado, Carina; Bastien, Guillaume; Lončarić, Doroteja; Dračínský, Martin; Císařová, Ivana; Masson, Eric; Kaleta, Jiří; Chemical science 16 (2025) 14081–14087; doi:10.1039/d5sc03152d

data_1574857
_publ_section_title
;
 Surface inclusion and dynamics of cucurbit[7]uril-based supramolecular
 complexes.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14081
_journal_page_last               14087
_journal_paper_doi               10.1039/d5sc03152d
_journal_volume                  16
_journal_year                    2025
_chemical_compound_source        'crystallized by the authors'
_chemical_formula_moiety         'C21 H23 Br N, Cl, 1.08(C2H4O)'
_chemical_formula_sum            'C23.16 H27.33 Br Cl N O1.08'
_chemical_formula_weight         452.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2281(3)
_cell_length_b                   17.0092(8)
_cell_length_c                   16.9709(7)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4746
_cell_measurement_theta_min      2.4181
_cell_volume                     2071.09(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg]
measure for 3.0 seconds; frame angle 0.50 degrees>
<Phi   scan: start= 360.0; len= 360.0; end= 720.0 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   2.365 deg omega=   5.245 deg chi= -24.000 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
<Omega scan: start= 324.2; len=  69.0; end= 393.2 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=  12.921 deg phi= 125.722 deg chi=  67.724 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
<Omega scan: start=   3.3; len= 107.0; end= 110.3 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   2.365 deg phi= 216.000 deg chi= -44.500 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
<Omega scan: start= 309.6; len=  83.0; end= 392.6 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=  12.921 deg phi= 256.935 deg chi=  64.490 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
<Omega scan: start= 295.8; len=  94.5; end= 390.3 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=  12.921 deg phi=  54.736 deg chi=  52.292 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
<Omega scan: start=   3.3; len= 107.0; end= 110.3 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   2.365 deg phi= 360.000 deg chi= -44.500 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
<Omega scan: start= 281.4; len= 105.5; end= 386.9 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=  12.921 deg phi= 315.743 deg chi=  42.651 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
<Omega scan: start= 326.7; len=  46.0; end= 372.7 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   2.395 deg phi= 184.127 deg chi=  70.386 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
<Omega scan: start=   3.3; len= 107.0; end= 110.3 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   2.365 deg phi= 288.000 deg chi= -44.500 deg]
measure for 18.0 seconds; frame angle 0.50 degrees>
;
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0212P)^2^+1.3990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4604
_reflns_number_total             4751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03152d3.cif
_cod_data_source_block           mo_dl005_kaleta_sq
_cod_depositor_comments
'Adding full bibliography for 1574857--1574859.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574857
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.883
_exptl_bruker_absorpt_correction_t_ratio 0.8574
_diffrn_measurement_bruker_total_exposure_time 39924.0
_shelx_res_checksum              28794
_shelx_fab_checksum              49500