Calix[4]arene with a stiff upper rim bridge: spontaneous macrocyclization, structure, and dynamic behaviour
Azov, Vladimir A.; Warneke, Jonas; Warneke, Ziyan; Zeller, Matthias; Twigge, Linette; New Journal of Chemistry 48 (2024) 12246–12253; doi:10.1039/D4NJ01698J

data_7063268
_publ_section_title
;
 Calix[4]arene with a stiff upper rim bridge: spontaneous
 macrocyclization, structure, and dynamic behaviour
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12246
_journal_page_last               12253
_journal_paper_doi               10.1039/D4NJ01698J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C42 H50 O5, 0.078(C2 H6 O)'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2024-04-11 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
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;  
SHELXL-2019/2 (Sheldrick, 2015, 2019), 
SHELXLE Rev1613 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_source                   'fine focus sealed tube'
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'Re-crystallisation from solvent: CHCl3/EtOH'
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_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+0.7797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14943
_reflns_number_total             21639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01698j2.cif
_cod_data_source_block           13mz165_0m
_cod_depositor_comments          'Adding full bibliography for 7063268.cif.'
_cod_database_code               7063268
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              77032
_shelx_hkl_checksum              52281