Regulating Memristor Performance of Organic-Inorganic Hybrid Polyoxometalates via Counter Cations
Lei, Hui-Xue; Zhang, Ze-Xun; Li, Xin-Xiong; Wei, Qiao-Hua; Li, Hao-Hong; Zheng, Shou-Tian; CrystEngComm  (2026) –; doi:10.1039/D6CE00045B

data_7251847
_publ_section_title
;
 Regulating memristor performance of organic--inorganic hybrid
 polyoxometalates via counter cations
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2535
_journal_page_last               2541
_journal_paper_doi               10.1039/D6CE00045B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety
'C18 H20 Cu I Mn Mo6 N2 O24, 2(C24 H28 P), C2 H3 N, 14[CH3CN]'
_chemical_formula_sum            'C96 H121 Cu I Mn Mo6 N17 O24 P2'
_chemical_formula_weight         2780.05
_chemical_name_systematic        1
_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             2025-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-17 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.900(2)
_cell_angle_beta                 100.406(2)
_cell_angle_gamma                107.973(2)
_cell_formula_units_Z            2
_cell_length_a                   16.838(2)
_cell_length_b                   17.871(2)
_cell_length_c                   20.708(3)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.121
_cell_measurement_theta_min      2.582
_cell_volume                     5803.3(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50078
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.191
_diffrn_reflns_theta_max         25.191
_diffrn_reflns_theta_min         1.492
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0638 before and 0.0461 after correction.
The Ratio of minimum to maximum transmission is 0.9090.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             2794
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         19877
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0523
_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^)+(0.1064P)^2^+18.6441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16078
_reflns_number_total             19877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00045b2.cif
_cod_data_source_block           mo_2025031711_0m
_cod_depositor_comments
'Adding full bibliography for 7251846--7251847.cif.'
_cod_original_cell_volume        5803.4(12)
_cod_database_code               7251847
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2
 1.45 with sigma of 0.02
 C61-C39 = C65-C61 = C65-C55 = C55-C33 = C68-C33
 1.53 with sigma of 0.01
 C5-C4 = C4-C3 = C3-C2 = C2-C1
 1.53 with sigma of 0.01
 C55-C68 = C33-C65
 2.55 with sigma of 0.04
 C1-C3 = C2-C4
 2.55 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C33 \\sim C39 \\sim C61 \\sim C65 \\sim C55 \\sim C68: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim P1: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C02L \\sim C42 \\sim N60: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C39) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C55)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C39, C61, C65, C55, C33, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed X: C39(-0.90082) C3(-0.37244) C61(-0.96014) C2(-0.33919) C1(-0.25374)
 Fixed Y: C39(-0.63981) C3(0.18977) C61(-0.58561) C2(0.2834) C1(0.34419)
 Fixed Z: C39(0.13938) C3(0.35937) C61(0.12622) C2(0.36315) C1(0.37879)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C25(H25a,H25b), C66(H66a,H66b), C8(H8a,H8b), C26(H26a,H26b),
 C6(H6a,H6b), C48(H48a,H48b), C39(H39a,H39b), C5(H5a,H5b), C4(H4a,H4b), C3(H3a,
 H3b), C61(H61a,H61b), C2(H2a,H2b), C65(H65a,H65b), C55(H55a,H55b), C33(H33a,
 H33b)
6.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C53(H53), C18(H18), C59(H59), C30(H30), C32(H32), C13(H13),
 C29(H29), C44(H44), C46(H46), C50(H50), C54(H54), C58(H58), C15(H15), C62(H62),
  C64(H64), C16(H16), C67(H67), C43(H43), C35(H35), C14(H14), C23(H23),
 C34(H34), C37(H37), C24(H24), C22(H22), C20(H20), C45(H45), C47(H47), C21(H21),
  C49(H49), C51(H51), C9(H9), C40(H40), C11(H11), C28(H28), C12(H12), C7(H7)
6.c Idealised Me refined as rotating group:
 C02L(H02a,H02b,H02c), C1(H1a,H1b,H1c), C68(H68a,H68b,H68c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 583 electrons were 
found in a volume of 2538\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
14[CH3CN] per Formula Unit 
which account for 616 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              57544
_shelx_fab_checksum              43012
_olex2_submission_special_instructions 'No special instructions were received'