Ratchet-like mechanism in a long-life photoproduct of salicylideneaniline enclathrated in a pillared-layer guanidinium disulfonate structure
Nakayama, Kentaro; Manako, Taisuke; Koibuchi, Ryo; Yoshikawa, Isao; Houjou, Hirohiko; RSC Advances 11 (2021) 13739–13742; doi:10.1039/D1RA01823J

data_7242650
_publ_section_title
;
 Ratchet-like mechanism in a long-life photoproduct of salicylideneaniline
 enclathrated in a pillared-layer guanidinium disulfonate structure
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              13739
_journal_page_last               13742
_journal_paper_doi               10.1039/D1RA01823J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(C12 H8 O6 S2), 4(C H6 N3), C13 H11 N O'
_chemical_formula_sum            'C41 H51 N13 O13 S4'
_chemical_formula_weight         1062.18
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-02-10 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.039(2)
_cell_angle_beta                 96.532(3)
_cell_angle_gamma                93.712(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1866(2)
_cell_length_b                   12.4312(3)
_cell_length_c                   13.8896(5)
_cell_measurement_reflns_used    11603
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.3770
_cell_measurement_theta_min      2.2780
_cell_volume                     1227.94(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34869
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.322
_diffrn_reflns_theta_min         2.144
_diffrn_source                   'rotating anode X-ray generator'
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0877P)^2^+2.0825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4695
_reflns_number_total             5977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra01823j2.cif
_cod_data_source_block           GDS-BPSA
_cod_database_code               7242650
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              32949