Ion-pair induced supramolecular assembly formation for selective extraction and sensing of potassium sulfate
Jagleniec, Damian; Dobrzycki, Lukasz; Karbarz, Marcin; Romanski, Jan; Chemical Science  (2019) –; doi:10.1039/C9SC02923K

data_1552258
_publ_section_title
;
 Ion-pair induced supramolecular assembly formation for selective
 extraction and sensing of potassium sulfate
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02923K
_journal_year                    2019
_chemical_formula_sum            'C58.59 H61.07 F12 K2 N6.71 O22.3'
_chemical_formula_weight         1522.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-11-05 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                100.7753(16)
_cell_angle_beta                 91.7229(17)
_cell_angle_gamma                99.9343(17)
_cell_formula_units_Z            2
_cell_length_a                   11.6762(5)
_cell_length_b                   14.1244(7)
_cell_length_c                   20.8720(10)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      26.3260
_cell_measurement_theta_min      2.5177
_cell_volume                     3323.9(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130.(2)
_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       'omega and phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94264
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc., 2016)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         13061
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+2.2159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                11238
_reflns_number_total             13061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02923k2.cif
_cod_data_source_block           1_KNO3
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C58.59 H61.07 F12 K2 N6.71 O22.30'
_cod_database_code               1552258
_shelx_res_checksum              34753