Switching the memory behaviour from binary to ternary by triggering S<sub>6</sub><sup>2-</sup> relaxation in polysulfide-bearing zinc-organic complex molecular memories.
Zhou, Pan-Ke; Lin, Xiao-Li; Chee, Mun Yin; Lew, Wen Siang; Zeng, Tao; Li, Hao-Hong; Chen, Xiong; Chen, Zhi-Rong; Zheng, Hui-Dong; Materials horizons 10 (2023) 2535–2541; doi:10.1039/d3mh00037k

data_1568576
_publ_section_title
;
 Switching the memory behaviour from binary to ternary by triggering
 S<sub>6</sub><sup>2-</sup> relaxation in polysulfide-bearing zinc-organic
 complex molecular memories.
;
_journal_issue                   7
_journal_name_full               'Materials horizons'
_journal_page_first              2535
_journal_page_last               2541
_journal_paper_doi               10.1039/d3mh00037k
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C10 H10 N2 S6 Zn'
_chemical_formula_sum            'C10 H10 N2 S6 Zn'
_chemical_formula_weight         415.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-25 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.024(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6639(13)
_cell_length_b                   9.0204(8)
_cell_length_c                   14.8989(19)
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.79
_cell_volume                     1664.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8104
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.794
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0927 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.7772.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                994
_reflns_number_total             1461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00037k2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 1568576--1568579.cif.'
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1568576
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.809
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C3(H3), C2(H2), C4(H4)
;
_shelx_res_checksum              78798
_olex2_submission_special_instructions 'No special instructions were received'