Tuning the photocurrent responsive and resistive switching performances of stilbazolium/iodoargentate hybrids by modulating the aggregation mode among chromophores
Chen, Jing-Jing; Huang, Chang-Qi; Yi, Hong-Mei; Lv, Zhou-Lin; Wu, Wei; Zheng, Hui-Dong; Li, Hao-Hong; CrystEngComm 25 (2023) 632–640; doi:10.1039/D2CE01609E

data_7246026
_publ_section_title
;
 Tuning the photocurrent responsive and resistive switching performances
 of stilbazolium/iodoargentate hybrids by modulating the aggregation mode
 among chromophores
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              632
_journal_page_last               640
_journal_paper_doi               10.1039/D2CE01609E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Ag5 I7, 2(C18 H23 N2 O2)'
_chemical_formula_sum            'C36 H46 Ag5 I7 N4 O4'
_chemical_formula_weight         2026.42
_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     dual
_audit_creation_date             2019-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-29 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.297(2)
_cell_angle_beta                 93.606(2)
_cell_angle_gamma                103.612(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1248(7)
_cell_length_b                   13.8287(12)
_cell_length_c                   22.9897(19)
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.986
_cell_measurement_theta_min      2.607
_cell_volume                     2455.1(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19675
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         1.546
_exptl_absorpt_coefficient_mu    6.400
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.9846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6903
_reflns_number_total             8589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01609e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7246024--7246026.cif.'
_cod_database_code               7246026
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(H35C)=Sof(H35D)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(O5)=Sof(H5)=1-FVAR(1)
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(O4)=Sof(H4)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C35(H35A,H35B), C35(H35C,H35D), C36(H36A,
 H36B), C37(H37A,H37B), C1(H1A,H1B), C2(H2A,H2B), C17(H17A,H17B), C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29),
 C30(H30), C32(H32), C33(H33), C3(H3A), C4(H4A), C5(H5A), C6(H6), C8(H8),
 C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
4.c Tetrahedral OH refined with riding coordinates:
 O3(H3), O4(H4), O1(H1)
4.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C16(H16A,H16B,H16C)
4.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O2(H2)
;
_shelx_res_checksum              20239
_shelx_hkl_checksum              21702
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'