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_7160572
_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_formula_sum            'C30 H36 Cl F6 N3 O8'
_chemical_formula_weight         716.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 103.8940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   8.6334(3)
_cell_length_c                   22.4641(8)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    130.0(5)
_cell_measurement_theta_max      29.7755
_cell_measurement_theta_min      2.4531
_cell_volume                     3286.6(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\o and \f scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57328
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.54
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.199
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_refine_diff_density_max         0.302
_refine_diff_density_min         -0.212
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0326P)^2^+1.6146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                5560
_reflns_number_total             6260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob00585j2.cif
_cod_data_source_block           1+HCl
_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.
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_cod_database_code               7160572
_shelx_res_checksum              27405