Competing but coexisting: sulfate- and potassium-induced supramolecular motifs in squaramide-based receptor complexes.
Jagleniec, Damian; Wilczek, Marcin; Dobrzycki, Łukasz; Marmur, Tomasz; Marcisz, Kamil; Romański, Jan; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4941–4950; doi:10.1039/d6dt00391e

data_7720562
_publ_section_title
;
 Competing but coexisting: sulfate- and potassium-induced supramolecular
 motifs in squaramide-based receptor complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4941
_journal_page_last               4950
_journal_paper_doi               10.1039/d6dt00391e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C54 H53 Cl F12 K N5 O15'
_chemical_formula_weight         1314.56
_chemical_name_common            SQP5_KCl_X
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Intrinsic Phasing'
_audit_creation_method
;FinalCif 2024.9-1 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-09-29 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6788(3)
_cell_length_b                   40.5906(10)
_cell_length_c                   12.3583(3)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      68.1967
_cell_measurement_theta_min      3.7835
_cell_measurement_wavelength     1.54178
_cell_volume                     5783.1(2)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick G. M., 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick G. M., 2015)'
_diffrn_ambient_temperature      130(1)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;[cu_SQP5_KCl_X_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=   5.000 deg phi= 360.000 deg omega= 360.000 deg chi=  54.740 
deg, width=   0.500, images= 720, first=   1, secs/image=   2.000, secs/degree=
   4.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_02_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  39.870 deg phi= 208.609 deg omega=  69.336 deg chi= -26.000 
deg, width=   0.500, images= 720, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 270.000 deg omega= 358.100 deg chi=  66.500 
deg, width=   0.500, images= 198, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 243.000 deg omega=  98.781 deg chi= -54.740 
deg, width=   0.500, images= 198, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -18.896 deg phi=  80.000 deg omega= 307.795 deg chi= -66.500 
deg, width=   0.500, images= 188, first=   1, secs/image=  20.000, secs/degree=
  40.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi=  81.000 deg omega= 358.100 deg chi=  66.500 
deg, width=   0.500, images= 198, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_07_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 241.399 deg omega= 102.862 deg chi= -26.000 
deg, width=   0.500, images= 602, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 135.000 deg omega=   5.301 deg chi=  80.000 
deg, width=   0.500, images= 129, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_09_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -18.896 deg phi=   4.000 deg omega= 335.142 deg chi=  57.500 
deg, width=   0.500, images= 368, first=   1, secs/image=  20.000, secs/degree=
  40.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_10_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 204.000 deg omega=  11.233 deg chi=  26.000 
deg, width=   0.500, images= 368, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_11_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  49.085 deg phi= 270.000 deg omega=  85.951 deg chi= -54.740 
deg, width=   0.500, images= 150, first=   1, secs/image=  55.000, secs/degree= 
110.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_12_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -18.896 deg phi= 200.000 deg omega= 307.795 deg chi= -66.500 
deg, width=   0.500, images= 188, first=   1, secs/image=  20.000, secs/degree=
  40.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_13_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 216.000 deg omega=  98.781 deg chi= -54.740 
deg, width=   0.500, images= 198, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_14_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  49.133 deg phi=   0.000 deg omega=  85.395 deg chi= -57.500 
deg, width=   0.500, images= 720, first=   1, secs/image=  55.000, secs/degree= 
110.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_15_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -11.396 deg phi= 270.000 deg omega= 240.283 deg chi=  54.740 
deg, width=   0.500, images= 219, first=   1, secs/image=  10.000, secs/degree=
  20.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_16_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -18.896 deg phi= 120.000 deg omega= 307.795 deg chi= -66.500 
deg, width=   0.500, images= 188, first=   1, secs/image=  20.000, secs/degree=
  40.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_17_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=   5.000 deg phi= 360.000 deg omega=   0.000 deg chi=  54.740 
deg, width=   0.500, images= 720, first=   1, secs/image=   8.000, secs/degree=
  16.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
;
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            89010
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        67.985
_diffrn_reflns_theta_max         67.985
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_diffrn_source_current           1.0
_diffrn_source_target            Cu
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.614
_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    1.51
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         10521
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0378P)^2^+2.8031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9740
_reflns_number_total             10521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00391e2.cif
_cod_data_source_block           1_KClaq
_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 7720561--7720563.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720562
_diffrn_ambient_temperature_esd  0.5
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.7679
_shelx_estimated_absorpt_t_min   0.614
_shelx_estimated_absorpt_t_max   0.905
_diffrn_measurement_bruker_total_exposure_time 227595.0
_diffrn_reflns_bruker_av_norm_i  3181.52
_diffrn_reflns_bruker_number_gt  84407
_computing_bruker_data_scaling
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              28697
_shelx_hkl_checksum              7524