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_7720563
_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            'C115.05 H112.57 F24 K2 N13.52 O32 S'
_chemical_formula_weight         2762.96
_chemical_name_common            SQP5_TBA2SO4
_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     '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                87.699(4)
_cell_angle_beta                 87.562(3)
_cell_angle_gamma                74.488(3)
_cell_formula_units_Z            4
_cell_length_a                   20.0763(19)
_cell_length_b                   20.094(2)
_cell_length_c                   32.699(3)
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.7471
_cell_measurement_theta_min      2.8719
_cell_measurement_wavelength     0.71073
_cell_volume                     12694(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;[mo_SQP5_TBA2SO4_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   0.000 deg phi= 360.000 deg omega= 360.000 deg chi=  54.740 
deg, width=   0.500, images= 720, first=   1, secs/image=   5.000, secs/degree=
  10.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_02_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi=  20.000 deg omega= 355.217 deg chi= -54.740 
deg, width=   0.500, images= 290, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 140.000 deg omega= 355.217 deg chi= -54.740 
deg, width=   0.500, images= 290, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 260.000 deg omega= 355.217 deg chi= -54.740 
deg, width=   0.500, images= 290, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 360.000 deg omega= 256.843 deg chi=  54.740 
deg, width=   0.500, images= 268, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 120.000 deg omega= 256.843 deg chi=  54.740 
deg, width=   0.500, images= 268, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 240.000 deg omega= 256.843 deg chi=  54.740 
deg, width=   0.500, images= 268, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
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  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            243001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.858
_diffrn_source                   'fine focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.896
_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 colourless'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             5694
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00139(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3678
_refine_ls_number_reflns         44708
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+9.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39063
_reflns_number_total             44708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00391e2.cif
_cod_data_source_block           1_K2SO4
_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_cell_volume        12693(2)
_cod_database_code               7720563
_diffrn_ambient_temperature_esd  0.5
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.8829
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.968
_diffrn_measurement_bruker_total_exposure_time 72234.0
_diffrn_reflns_bruker_av_norm_i  1012.552
_diffrn_reflns_bruker_number_gt  302790
_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              20102
_shelx_hkl_checksum              72395