Silver-purine MOFs for high-performance multi-terminal neuromorphic memory.
Panda, Subhra Jyoti; Khator, Kanha Ram; Deswal, Priyanka; Nayak, Shashwat; Pandey, Durgesh; Patel, Suraj K.; Agrawalla, Suraj Kumar; Ghosh, Dibyajyoti; Senanayak, Satyaprasad P.; Purohit, Chandra Shekhar; Materials horizons 12 (2025) 2208–2222; doi:10.1039/d4mh01425a

data_1573469
_publ_section_title
;
 Silver-purine MOFs for high-performance multi-terminal neuromorphic
 memory.
;
_journal_issue                   7
_journal_name_full               'Materials horizons'
_journal_page_first              2208
_journal_page_last               2222
_journal_paper_doi               10.1039/d4mh01425a
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C24 H21 Ag2 Cl3 N12, 2(F6 P)'
_chemical_formula_sum            'C24 H21 Ag2 Cl3 F12 N12 P2'
_chemical_formula_weight         1089.56
_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             2024-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-08 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                72.495(2)
_cell_angle_beta                 82.655(2)
_cell_angle_gamma                74.413(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0608(2)
_cell_length_b                   14.5789(3)
_cell_length_c                   16.1846(4)
_cell_measurement_reflns_used    24580
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.7210
_cell_measurement_theta_min      3.6290
_cell_volume                     1744.90(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.8559
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -5.00  53.00   0.50    2.00    --    9.90-112.00-141.00  116
  2  \w    -42.00  33.00   0.50    2.00    --    9.90 -77.00 -30.00  150
  3  \w    -59.00  16.00   0.50    2.00    --    9.90 -19.00   0.00  150
  4  \w    -56.00  13.00   0.50    2.00    --    9.90 -37.00  60.00  138
  5  \w    -42.00  13.00   0.50    2.00    --  -10.68 -77.00  90.00  110
  6  \w    -77.00  -7.00   0.50    2.00    --  -10.68 -37.00 -90.00  140
  7  \w    -42.00  13.00   0.50    2.00    --  -10.68 -77.00 -60.00  110
  8  \w    -42.00  13.00   0.50    2.00    --  -10.68 -77.00-120.00  110
  9  \w    -34.00  21.00   0.50    2.00    --  -10.68  77.00 120.00  110
 10  \w    -22.00  11.00   0.50    2.00    --  -10.68 -77.00-180.00   66
 11  \w     -7.00  26.00   0.50    2.00    --  -10.68  37.00 -30.00   66
 12  \w     -7.00  49.00   0.50    2.00    --  -10.68  37.00-150.00  112
 13  \w    -42.00   9.00   0.50    2.00    --  -10.68 -77.00  30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444280000
_diffrn_orient_matrix_UB_12      0.0370433000
_diffrn_orient_matrix_UB_13      -0.0035729000
_diffrn_orient_matrix_UB_21      0.0171260000
_diffrn_orient_matrix_UB_22      0.0045418000
_diffrn_orient_matrix_UB_23      -0.0449569000
_diffrn_orient_matrix_UB_31      -0.0781031000
_diffrn_orient_matrix_UB_32      0.0370622000
_diffrn_orient_matrix_UB_33      -0.0091317000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42398
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.852
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         11122
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0111P)^2^+4.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9201
_reflns_number_total             11122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01425a2.cif
_cod_data_source_block           sjp-db-pf_auto
_cod_depositor_comments
'Adding full bibliography for 1573469--1573472.cif.'
_cod_database_code               1573469
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H N Ag O Cl P F'
_chemical_oxdiff_usercomment     'COLOURLESS BLOCKS'
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.637
_diffrn_oxdiff_digest_frames
;
018297ebed789b501b24cb2dfd52ad7812000269750
;
_diffrn_oxdiff_digest_hkl
;
0152f5def107c761567129da963d514149d1da
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.51
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C12'-C11' = C11A-C12A = C11C-C12C = C3-C1 = C11B-C12B = C11"-C12"
 1.303 with sigma of 0.01
 C3-C10 = C10-C11C
 1.495 with sigma of 0.01
 C11"-C10B = C10B-C11B
 1.495 with sigma of 0.01
 C11A-C10A
 1.495 with sigma of 0.01
 C11'-C10A
 1.495 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Ag2) = Uanis(Ag2')
Uanis(C11') = Uanis(C11A)
Uanis(C12A) = Uanis(C12')
Uanis(C11C) = Uanis(C3)
Uanis(C12C) = Uanis(C1)
Uanis(C12") = Uanis(C12B)
Uanis(C11") = Uanis(C11B)
Uanis(C12B) = Uanis(C12")
4. Others
 Sof(C11C)=Sof(H11C)=1-FVAR(1)
 Sof(C3)=Sof(H3)=FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(2)
 Sof(C12C)=Sof(H12G)=Sof(H12H)=FVAR(2)
 Sof(Ag2)=1-FVAR(3)
 Sof(Ag2')=FVAR(3)
 Sof(C11A)=Sof(H11A)=1-FVAR(4)
 Sof(C11')=Sof(H11')=FVAR(4)
 Sof(C12A)=Sof(H12A)=Sof(H12B)=1-FVAR(5)
 Sof(C12')=Sof(H12C)=Sof(H12D)=FVAR(5)
 Sof(C11")=Sof(H11")=1-FVAR(6)
 Sof(C11B)=Sof(H11B)=FVAR(6)
 Sof(C12B)=Sof(H12I)=Sof(H12J)=1-FVAR(7)
 Sof(C12")=Sof(H12E)=Sof(H12F)=FVAR(7)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10A(H10C,H10D), C10B(H10E,H10F)
5.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C2(H2), C2A(H2A), C2B(H2B), C8(H8), C8A(H8A), C8B(H8B),
 C11'(H11'), C11"(H11"), C11C(H11C), C3(H3), C11B(H11B)
5.c X=CH2 refined with riding coordinates:
 C12A(H12A,H12B), C12'(H12C,H12D), C12"(H12E,H12F), C12C(H12G,H12H), C1(H1A,
 H1B), C12B(H12I,H12J)
;
_shelx_res_checksum              22461
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.760
_oxdiff_exptl_absorpt_empirical_full_min 0.783