Fluorescence "ON-OFF-ON" response in the formation of a tetrahedral anionocage and encapsulation of halogenated hydrocarbons.
Zhao, Jie; Zhang, Wenyao; Zheng, Yayun; Wang, Yue; Yang, Dong; Chemical communications (Cambridge, England) 59 (2023) 5229–5232; doi:10.1039/d2cc06485e

data_7131497
_publ_section_title
;
 Fluorescence "ON-OFF-ON" response in the formation of a tetrahedral
 anionocage and encapsulation of halogenated hydrocarbons.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5229
_journal_page_last               5232
_journal_paper_doi               10.1039/d2cc06485e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C470.03 H676.06 N60 O40.68 P4'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean none
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_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       -27
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             17207
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.432(10)
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2663
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                80248
_reflns_number_total             97172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06485e2.cif
_cod_data_source_block           cage_1Me
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131497.cif.
;
_cod_database_code               7131497
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              61155
_shelx_hkl_checksum              62227
_shelx_fab_checksum              87566