Cucurbit[7]uril as a universal anchor for photoswitchable monolayers on gold.
Lončarić, Doroteja; Kaletová, Eva; Varga, Katarina Majerová; Hurtado, Carina Santos; Mašát, Milan; Císařová, Ivana; Kaleta, Jiří; Chemical science 17 (2026) 3991–3997; doi:10.1039/d5sc09469k

data_1576710
_publ_section_title
;
 Cucurbit[7]uril as a universal anchor for photoswitchable monolayers on
 gold.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3991
_journal_page_last               3997
_journal_paper_doi               10.1039/d5sc09469k
_journal_volume                  17
_journal_year                    2026
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         '2(C26 H32 N Si), C2 H3 N, 2(Cl)'
_chemical_formula_sum            'C54 H67 Cl2 N3 Si2'
_chemical_formula_weight         885.18
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-06 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5011(4)
_cell_length_b                   36.2781(14)
_cell_length_c                   13.3571(4)
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4619
_cell_measurement_theta_min      2.2456
_cell_volume                     5085.9(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            112258
_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         27.506
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0504P)^2^+2.8947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10426
_reflns_number_total             11693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09469k3.cif
_cod_data_source_block           mo_dl011f1_kaleta
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576710
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              66553