Guest removal from ring-banded guanidinium organosulfonate hydrogen-bonded frameworks.
Spencer, Rochelle B.; Yusov, Anna; Dillon, Alexandra M.; Tiwari, Akash; Arteaga, Oriol; Sburlati, Sophia; Whittaker, St John; Wu, Wantong; Chen, Sixian; Shtukenberg, Alexander G.; Ward, Michael D.; Kahr, Bart; Lee, Stephanie S.; Nanoscale 17 (2025) 13727–13736; doi:10.1039/d5nr00467e

data_1574565
_publ_section_title
;
 Guest removal from ring-banded guanidinium organosulfonate
 hydrogen-bonded frameworks.
;
_journal_issue                   22
_journal_name_full               Nanoscale
_journal_page_first              13727
_journal_page_last               13736
_journal_paper_doi               10.1039/d5nr00467e
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C14 H24 N6 O7 S2'
_chemical_formula_weight         452.51
_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     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                100.0921(15)
_cell_angle_beta                 95.3125(14)
_cell_angle_gamma                118.9930(13)
_cell_formula_units_Z            1
_cell_length_a                   7.2940(3)
_cell_length_b                   7.2975(3)
_cell_length_c                   11.5957(5)
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.3129
_cell_measurement_theta_min      3.2448
_cell_volume                     520.10(4)
_computing_cell_refinement       'Bruker APEX4'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_molecular_graphics    'Diamond (Brakdenburg 2014)'
_computing_publication_material  'Bruker APEX4'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 SMART APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15215
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              Incoatec
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             238
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.3214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2331
_reflns_number_total             2576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00467e4.cif
_cod_data_source_block           23mdw12ay
_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 1574565.cif.
;
_cod_database_code               1574565
_shelx_res_checksum              48
_shelx_hkl_checksum              4794