Squaramide-based ion pair receptors can facilitate transmembrane transport of KCl and zwitterions including highly polar amino acids
Zaleskaya-Hernik, Marta; Salam, Rayhanus; González, Mario J.; Wilczek, Marcin; Dobrzycki, Łukasz; Busschaert, Nathalie; Romański, Jan; Chemical Science 16 (2025) 6982–6990; doi:10.1039/D5SC00866B

data_1574183
_publ_section_title
;
 Squaramide-based ion pair receptors can facilitate transmembrane
 transport of KCl and zwitterions including highly polar amino acids
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6982
_journal_page_last               6990
_journal_paper_doi               10.1039/D5SC00866B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C28 H34 Br K0.89 N2 Na0.11 O10'
_chemical_formula_weight         675.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
;
2024-03-08 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                89.272(3)
_cell_angle_beta                 87.184(4)
_cell_angle_gamma                87.050(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2681(8)
_cell_length_b                   10.3927(10)
_cell_length_c                   19.5823(19)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    130.0(5)
_cell_measurement_theta_max      25.5811
_cell_measurement_theta_min      2.8475
_cell_volume                     1475.3(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0605
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42472
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0484
_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^)+3.7358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4661
_reflns_number_total             5240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00866b2.cif
_cod_data_source_block           MZBSQP6_KBr
_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 1574183.cif.
;
_cod_database_code               1574183
_shelx_res_checksum              93832