Structural diversity of anthraquinone substituted p-tert-butylthiacalix[4]arene in the partial cone conformation upon external stimuli
Losus, Renny Maria; Sitdikov, Ruzal; Stoikov, Ivan; Dobrzańska, Liliana; CrystEngComm 26 (2024) 3929–3936; doi:10.1039/D4CE00387J

data_7248940
_publ_section_title
;
 Structural diversity of anthraquinone substituted
 p-tert-butylthiacalix[4]arene in the partial cone conformation upon
 external stimuli
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              3929
_journal_page_last               3936
_journal_paper_doi               10.1039/D4CE00387J
_journal_volume                  26
_journal_year                    2024
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_space_group_name_Hall           '-P 1'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1144P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23933
_reflns_number_total             36881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00387j2.cif
_cod_data_source_block           TOL
_cod_depositor_comments
'Adding full bibliography for 7248939--7248942.cif.'
_cod_original_formula_sum        'C115.90 H97.60 N4 O16 S4'
_cod_database_code               7248940
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_shelx_res_checksum              91135
_shelx_hkl_checksum              66347