Cucurbituril-based supramolecular host-guest complexes: single-crystal structures and dual-state fluorescence enhancement.
Wang, Hui; Liu, Hui; Wang, Mingsen; Hou, Jiaheng; Li, Yongjun; Wang, Yuancheng; Zhao, Yingjie; Chemical science 15 (2024) 458–465; doi:10.1039/d3sc04813f

data_1570512
_publ_section_title
;
 Cucurbituril-based supramolecular host-guest complexes: single-crystal
 structures and dual-state fluorescence enhancement.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              458
_journal_page_last               465
_journal_paper_doi               10.1039/d3sc04813f
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_sum            'C160 H150 I4 N68 O32'
_chemical_formula_weight         4045.07
_chemical_name_common            M1_CB[8]
_chemical_name_systematic        M1_CB[8]
_space_group_crystal_system      tetragonal
_space_group_IT_number           112
_space_group_name_Hall           'P -4 2c'
_space_group_name_H-M_alt        'P -4 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6227(4)
_cell_length_b                   18.6227(4)
_cell_length_c                   90.614(3)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      20.1885
_cell_measurement_theta_min      1.916
_cell_volume                     31425.4(14)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       101
_diffrn_reflns_limit_l_min       -107
_diffrn_reflns_number            155754
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.974
_diffrn_reflns_theta_max         24.974
_diffrn_reflns_theta_min         2.052
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.855
_exptl_crystal_description       block
_exptl_crystal_F_000             8216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         27225
_refine_ls_number_restraints     948
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2812
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                15284
_reflns_number_total             27225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04813f2.cif
_cod_data_source_block           S6_CCF_SA_0m_sq_sq
_cod_depositor_comments
'Adding full bibliography for 1570510--1570512.cif.'
_cod_original_cell_volume        31425.4(17)
_cod_database_code               1570512
_shelx_shelxl_version_number     2019/2
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              50529
_shelx_fab_checksum              7904