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_7720561
_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            'C57.1 H58.25 F18 K N5.25 O14.65 P'
_chemical_formula_weight         1464.51
_chemical_name_common            SQP5_KPF6
_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   geom
_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                70.0540(10)
_cell_angle_beta                 88.1140(10)
_cell_angle_gamma                85.5820(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8115(3)
_cell_length_b                   14.1038(4)
_cell_length_c                   20.1361(5)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      66.6345
_cell_measurement_theta_min      2.3343
_cell_measurement_wavelength     1.54178
_cell_volume                     3143.75(14)
_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_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;[cu_SQP5_KPF6_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 60.00
 mm theta=  59.021 deg phi=   0.000 deg omega=  98.731 deg chi= -28.000 deg, 
width=   0.500, images= 718, first=   1, secs/image=  40.000, secs/degree=  
80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_02_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 243.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_03_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 60.00
 mm theta=  10.000 deg phi= 360.000 deg omega= 360.000 deg chi=  54.740 deg, 
width=   0.500, images= 720, first=   1, secs/image=   3.000, secs/degree=   
6.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, temperature=
   130.0]
[cu_SQP5_KPF6_04_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 60.00
 mm theta= -18.905 deg phi= 360.000 deg omega= 341.503 deg chi=  28.000 deg, 
width=   0.500, images= 718, first=   1, secs/image=  12.000, secs/degree=  
24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi=  27.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta= -18.905 deg phi=   0.000 deg omega= 302.278 deg chi= -66.500 
deg, width=   0.500, images= 199, first=   1, secs/image=  12.000, secs/degree=
  24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 216.000 deg omega=  99.823 deg chi= -54.740 
deg, width=   0.500, images= 164, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta= -18.905 deg phi= 200.000 deg omega= 302.278 deg chi= -66.500 
deg, width=   0.500, images= 199, first=   1, secs/image=  12.000, secs/degree=
  24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_09_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 135.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_10_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  51.521 deg phi= 270.000 deg omega=  84.823 deg chi= -54.740 
deg, width=   0.500, images= 194, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_11_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 324.000 deg omega=  99.823 deg chi= -54.740 
deg, width=   0.500, images= 164, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_12_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  51.521 deg phi= 180.000 deg omega=  84.823 deg chi= -54.740 
deg, width=   0.500, images= 194, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_13_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta= -18.905 deg phi=  79.999 deg omega= 302.278 deg chi= -66.500 
deg, width=   0.500, images= 199, first=   1, secs/image=  12.000, secs/degree=
  24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_14_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 189.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_15_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 60.00
 mm theta=  10.000 deg phi= 360.000 deg omega= 360.000 deg chi=  54.740 deg, 
width=   0.500, images= 720, first=   1, secs/image=   1.000, secs/degree=   
2.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, temperature=
   130.0]
[cu_SQP5_KPF6_16_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi=  54.000 deg omega=  99.823 deg chi= -54.740 
deg, width=   0.500, images= 164, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_17_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 108.000 deg omega=  99.823 deg chi= -54.740 
deg, width=   0.500, images= 164, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_18_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 324.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_19_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  36.521 deg phi=   0.000 deg omega=  54.823 deg chi= -54.740 
deg, width=   0.500, images= 251, first=   1, secs/image=  25.000, secs/degree=
  50.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_20_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta= -18.905 deg phi= 280.000 deg omega= 302.278 deg chi= -66.500 
deg, width=   0.500, images= 199, first=   1, secs/image=  12.000, secs/degree=
  24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_21_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  36.521 deg phi=  90.000 deg omega=  54.823 deg chi= -54.740 
deg, width=   0.500, images= 251, first=   1, secs/image=  25.000, secs/degree=
  50.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_22_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  10.000 deg phi=   0.000 deg omega=   2.217 deg chi= -54.740 
deg, width=   0.500, images= 290, first=   1, secs/image=  10.000, secs/degree=
  20.000, 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_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43857
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        66.498
_diffrn_reflns_theta_max         66.498
_diffrn_reflns_theta_min         2.334
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_diffrn_source_current           1.1
_diffrn_source_target            Cu
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       lath
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         10906
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0692P)^2^+4.0816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10323
_reflns_number_total             10906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00391e2.cif
_cod_data_source_block           1_KPF6
_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_formula_sum        'C57.10 H58.25 F18 K N5.25 O14.65 P'
_cod_database_code               7720561
_diffrn_ambient_temperature_esd  0.5
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.8429
_shelx_estimated_absorpt_t_min   0.521
_shelx_estimated_absorpt_t_max   0.908
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_measurement_bruker_total_exposure_time 150378.0
_diffrn_reflns_bruker_av_norm_i  8687.71
_diffrn_reflns_bruker_number_gt  44299
_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              85292
_shelx_hkl_checksum              55812