Maximized axial helicity in a Pd<sub>2</sub>L<sub>4</sub> cage: inverse guest size-dependent compression and mesocate isomerism.
Bloch, Witold M.; Horiuchi, Shinnosuke; Holstein, Julian J.; Drechsler, Christoph; Wuttke, Axel; Hiller, Wolf; Mata, Ricardo A.; Clever, Guido H.; Chemical science 14 (2023) 1524–1531; doi:10.1039/d2sc06629g

data_1568303
_publ_section_title
;
 Maximized axial helicity in a Pd<sub>2</sub>L<sub>4</sub> cage: inverse
 guest size-dependent compression and mesocate isomerism.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1524
_journal_page_last               1531
_journal_paper_doi               10.1039/d2sc06629g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C166 H138 F24 N12 O P4 Pd2'
_chemical_formula_weight         3109.56
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-06-22 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
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'Pilatus 6M fast, High Precision 1-Axis Goniostat with sample changing robot'
_diffrn_measurement_method       '360\deg \p scan'
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_exptl_absorpt_coefficient_mu    0.193
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'Diffusion of diisopropyl ether into saturated solution of compound in Acetonitrile.'
_exptl_crystal_size_max          0.200
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+63.4152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23444
_reflns_number_total             28181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06629g2.cif
_cod_data_source_block           wb90_sq
_cod_depositor_comments
'Adding full bibliography for 1568301--1568307.cif.'
_cod_original_cell_volume        15708(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568303
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'Grade Web Server, http.//grade.globalphasing.org'
_computing_molecular_model       'DSR (Kratzert, 2015)'
_shelx_res_checksum              8007
_shelx_hkl_checksum              13828
_shelx_fab_checksum              89810