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_1574858
_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_absolute_configuration ad
_chemical_compound_source        'crystallized by the authors'
_chemical_formula_moiety         'C11 H8 Br N'
_chemical_formula_sum            'C11 H8 Br N'
_chemical_formula_weight         234.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-12 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1318(6)
_cell_length_b                   8.8789(3)
_cell_length_c                   12.0049(4)
_cell_measurement_reflns_used    6397
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.9969
_cell_measurement_theta_min      3.0915
_cell_volume                     1826.08(11)
_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_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
<Phi   scan: start= 360.0; len= 179.9; end= 539.9 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg]
measure for 2.0 seconds; frame angle 0.70 degrees>
<Omega scan: start= 274.8; len=  95.2; end= 370.0 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   5.038 deg phi= 313.257 deg chi=  23.000 deg]
measure for 16.0 seconds; frame angle 0.70 degrees>
<Phi   scan: start=  78.0; len= 140.0; end= 218.0 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   5.011 deg omega= 274.234 deg chi=  24.000 deg]
measure for 16.0 seconds; frame angle 0.70 degrees>
<Omega scan: start=  10.3; len=  95.2; end= 105.5 at [Counterclockwise Eulerian
angles: dx= 40.00 mm theta=   5.038 deg phi= 228.762 deg chi= -23.000 deg]
measure for 16.0 seconds; frame angle 0.70 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  0.0175
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5773
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.091
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.447
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.458
_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    1.703
_exptl_crystal_description       irregular
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+2.1488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0341
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1283
_reflns_number_total             1336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03152d3.cif
_cod_data_source_block           mo_dl1f2c_kaleta
_cod_depositor_comments
'Adding full bibliography for 1574857--1574859.cif.'
_cod_database_code               1574858
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.746
_exptl_bruker_absorpt_correction_t_ratio 0.7558
_diffrn_measurement_bruker_total_exposure_time 8066.0
_shelx_res_checksum              58248