Dynamic structural reconstruction of (guanidinium+)2(benzene-1,4-disulfonate2−) host crystal by guest adsorption
Abe, Haruka; Kobayashi, Takahiro; Hoshino, Norihisa; Takeda, Takashi; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki; CrystEngComm 23 (2021) 1149–1157; doi:10.1039/D0CE01616K

data_7241969
_publ_section_title
;
 Dynamic structural reconstruction of
 (guanidinium+)2(benzene-1,4-disulfonate2&#x2212;) host crystal by guest
 adsorption
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1149
_journal_page_last               1157
_journal_paper_doi               10.1039/D0CE01616K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C20 H40 N6 O12 S2'
_chemical_formula_sum            'C20 H40 N6 O12 S2'
_chemical_formula_weight         620.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.077(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.6145(3)
_cell_length_b                   12.3230(5)
_cell_length_c                   15.6653(5)
_cell_measurement_reflns_used    5732
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.08
_cell_measurement_theta_min      3.59
_cell_volume                     1442.54(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15727
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.220
_diffrn_reflns_theta_max         68.220
_diffrn_reflns_theta_min         4.599
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             660.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                1948
_reflns_number_total             2638
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0ce01616k2.cif
_cod_data_source_block           G2BDS-diox-171020
_cod_depositor_comments
'Adding full bibliography for 7241968--7241975.cif.'
_cod_original_cell_volume        1442.53(9)
_cod_database_code               7241969