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_1575051
_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            'C12 H18 N6 O6 S2'
_chemical_formula_weight         406.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.453(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.359(5)
_cell_length_b                   9.285(4)
_cell_length_c                   9.048(4)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      20.8004
_cell_measurement_theta_min      3.1766
_cell_volume                     935.3(7)
_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 0.780
_diffrn_measured_fraction_theta_max 0.780
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2443
_diffrn_reflns_theta_full        20.91
_diffrn_reflns_theta_max         20.91
_diffrn_reflns_theta_min         2.86
_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    0.326
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.75
_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            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.886
_exptl_crystal_size_mid          0.471
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.386
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0953
_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^)+(0.0206P)^2^+12.5738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                640
_reflns_number_total             772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00467e1.cif
_cod_data_source_block           23mdw35ay
_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/current/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 
;
_cod_original_cell_volume        935.3(8)
_cod_database_code               1575051
_shelx_res_checksum              76915
_shelx_hkl_checksum              60193