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_1570511
_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_formula_sum            'C148 H142 I4 N60 O28'
_chemical_formula_weight         3716.81
_chemical_name_common            M1_CB[7]
_chemical_name_systematic        M1_CB[7]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                75.072(5)
_cell_angle_beta                 85.004(4)
_cell_angle_gamma                77.546(5)
_cell_formula_units_Z            1
_cell_length_a                   13.1070(7)
_cell_length_b                   17.0258(10)
_cell_length_c                   25.9476(13)
_cell_measurement_reflns_used    16198
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.1950
_cell_measurement_theta_min      2.7180
_cell_volume                     5460.3(5)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72749
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        63.691
_diffrn_reflns_theta_max         63.691
_diffrn_reflns_theta_min         3.528
_exptl_absorpt_coefficient_mu    5.038
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             1886
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         17947
_refine_ls_number_restraints     1940
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.2256
_refine_ls_R_factor_gt           0.1841
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3377
_refine_ls_wR_factor_ref         0.3531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9121
_reflns_number_total             17947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04813f2.cif
_cod_data_source_block           TX13207_auto_sq_sq
_cod_depositor_comments
'Adding full bibliography for 1570510--1570512.cif.'
_cod_database_code               1570511
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              60834
_shelx_fab_checksum              5753