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_7241968
_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         'C8 H16 N6 O6 S2'
_chemical_formula_sum            'C8 H16 N6 O6 S2'
_chemical_formula_weight         356.37
_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   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                86.2104(17)
_cell_angle_beta                 72.5954(18)
_cell_angle_gamma                85.649(2)
_cell_formula_units_Z            1
_cell_length_a                   6.73165(19)
_cell_length_b                   7.0727(2)
_cell_length_c                   7.95197(18)
_cell_measurement_reflns_used    1802
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      5.84
_cell_volume                     359.851(17)
_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      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4160
_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         5.837
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.761
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             186.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.3130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1210
_reflns_number_total             1299
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0ce01616k2.cif
_cod_data_source_block           jiso3
_cod_depositor_comments
'Adding full bibliography for 7241968--7241975.cif.'
_cod_database_code               7241968