Multifunctional supramolecular receptors: aqueous ion recognition, HCl sensing and cytotoxic potential.
Jagleniec, Damian; Sęktas, Katarzyna; Dobrzycki, Łukasz; Ludwinek, Miłosz; Nasulewicz-Goldeman, Anna; Wietrzyk, Joanna; Romański, Jan; Organic & biomolecular chemistry 23 (2025) 6425–6433; doi:10.1039/d5ob00585j

data_7160573
_publ_section_title
;
 Multifunctional supramolecular receptors: aqueous ion recognition, HCl
 sensing and cytotoxic potential.
;
_journal_issue                   26
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6425
_journal_page_last               6433
_journal_paper_doi               10.1039/d5ob00585j
_journal_volume                  23
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_sum            'C30 H35 F6 N3 O8'
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_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.087(2)
_cell_angle_beta                 88.544(2)
_cell_angle_gamma                88.775(2)
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_cell_length_b                   15.4753(7)
_cell_length_c                   20.6600(9)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    130.0(5)
_cell_measurement_theta_max      28.3467
_cell_measurement_theta_min      2.9573
_cell_volume                     1492.06(11)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\o and \f scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69491
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_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.287
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_refine_ls_abs_structure_details
;

Flack x determined using 6441 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         14293
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.2610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                13600
_reflns_number_total             14293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob00585j2.cif
_cod_data_source_block           1+H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160572--7160573.cif.
;
_cod_database_code               7160573
_shelx_res_checksum              17186