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_7248939
_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
_chemical_formula_sum            'C106.83 H87.83 Cl2.49 N5 O16 S4'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     direct
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_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_measured_fraction_theta_max 0.931
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -23
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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
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       needle
_exptl_crystal_F_000             1996
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_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+3.5350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16269
_reflns_number_total             18500
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7248939--7248942.cif.'
_cod_database_code               7248939
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.535
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_shelx_res_checksum              32749
_shelx_hkl_checksum              73315