Highly efficient Förster resonance energy transfer between an emissive tetraphenylethylene-based metal-organic cage and the encapsulated dye guest.
Li, Danyang; Liu, Xin; Yang, Linlin; Li, Hechuan; Guo, Guoxu; Li, Xuezhao; He, Cheng; Chemical science 14 (2023) 2237–2244; doi:10.1039/d2sc06022a

data_1568380
_publ_section_title
;
 Highly efficient F&#xf6;rster resonance energy transfer between an
 emissive tetraphenylethylene-based metal-organic cage and the
 encapsulated dye guest.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2237
_journal_page_last               2244
_journal_paper_doi               10.1039/d2sc06022a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C453.5 H351.5 B7.5 Br F30 N77.5 O62 Zn8'
_chemical_formula_weight         9132.55
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-08 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                88.598(2)
_cell_angle_beta                 88.3570(10)
_cell_angle_gamma                83.075(2)
_cell_formula_units_Z            2
_cell_length_a                   27.2167(15)
_cell_length_b                   33.1187(19)
_cell_length_c                   38.817(2)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.16
_cell_volume                     34712(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            499475
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.888
_exptl_absorpt_coefficient_mu    0.389
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_description       block
_exptl_crystal_F_000             9387
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     6119
_refine_ls_number_reflns         122093
_refine_ls_number_restraints     16848
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.2409
_refine_ls_R_factor_gt           0.1497
_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^)+(0.2900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3963
_refine_ls_wR_factor_ref         0.4502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                46437
_reflns_number_total             122093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06022a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1568379--1568380.cif.'
_cod_original_formula_sum        'C453.50 H351.50 B7.50 Br F30 N77.50 O62 Zn8'
_cod_database_code               1568380
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.926