A solvent-controlled photoresponsive ionic hydrogen-bonded organic framework for encryption applications.
Huang, Ming-Feng; Cao, Li-Hui; Zhou, Bin; Chemical communications (Cambridge, England) 60 (2024) 3437–3440; doi:10.1039/d4cc00701h

data_7132776
_publ_section_title
;
 A solvent-controlled photoresponsive ionic hydrogen-bonded organic
 framework for encryption applications.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3437
_journal_page_last               3440
_journal_paper_doi               10.1039/d4cc00701h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H16 O12 S4, 4(H2 O), 2(C8 H12 N4)'
_chemical_formula_sum            'C42 H48 N8 O16 S4'
_chemical_formula_weight         1049.12
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2024-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.7185(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9205(2)
_cell_length_b                   27.6064(4)
_cell_length_c                   15.3072(2)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.99
_cell_measurement_theta_min      3.54
_cell_volume                     4998.72(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51845
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.995
_diffrn_reflns_theta_max         65.995
_diffrn_reflns_theta_min         3.202
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.7113.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0895
_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^)+(0.1272P)^2^+17.6650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8056
_reflns_number_total             8696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00701h2.cif
_cod_data_source_block           0417zty_cu
_cod_depositor_comments
'Adding full bibliography for 7132775--7132776.cif.'
_cod_database_code               7132776
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.575
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C32(H32), C36(H36), C38(H38), C40(H40), C41(H41)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B)
;
_shelx_res_checksum              57498
_shelx_hkl_checksum              66903
_shelx_fab_checksum              83563
_olex2_submission_special_instructions 'No special instructions were received'