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_1573470
_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         'F6 Sb, C6 H5 Ag Cl N4'
_chemical_formula_sum            'C6 H5 Ag Cl F6 N4 Sb'
_chemical_formula_weight         512.21
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.416(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0279(6)
_cell_length_b                   8.6719(4)
_cell_length_c                   12.8186(6)
_cell_measurement_reflns_used    13012
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.7470
_cell_measurement_theta_min      3.9790
_cell_volume                     1268.57(11)
_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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.8694
_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      2.00  60.00   0.50    2.50    --   11.92-120.00-123.00  116
  2  \w     22.00  80.00   0.50    2.50    --   11.92-155.00  80.00  116
  3  \w    -54.00  15.00   0.50    2.50    --   11.92 -37.00 -90.00  138
  4  \w    -54.00  15.00   0.50    2.50    --   11.92 -37.00-180.00  138
  5  \w    -36.00  21.00   0.50    2.50    --  -12.70  77.00  60.00  114
  6  \w    -31.00  12.00   0.50    2.50    --  -12.70  77.00 -90.00   86
  7  \w    -40.00  10.00   0.50    2.50    --  -12.70 -77.00  60.00  100
  8  \w    -42.00 -16.00   0.50    2.50    --  -12.70 -77.00-120.00   52
;
_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      0.0395588000
_diffrn_orient_matrix_UB_12      0.0630073000
_diffrn_orient_matrix_UB_13      0.0089945000
_diffrn_orient_matrix_UB_21      -0.0077009000
_diffrn_orient_matrix_UB_22      0.0031049000
_diffrn_orient_matrix_UB_23      -0.0571411000
_diffrn_orient_matrix_UB_31      -0.0472825000
_diffrn_orient_matrix_UB_32      0.0521280000
_diffrn_orient_matrix_UB_33      -0.0073775000
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.550
_diffrn_reflns_theta_min         3.661
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53884
_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    2.682
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.442
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0372P)^2^+6.5141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3952
_reflns_number_total             4338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01425a2.cif
_cod_data_source_block           sjp-me-sb_auto
_cod_depositor_comments
'Adding full bibliography for 1573469--1573472.cif.'
_cod_database_code               1573470
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         ' C H N Ag F Sb O'
_chemical_oxdiff_usercomment     'colourless blockd'
_shelx_estimated_absorpt_t_max   0.477
_shelx_estimated_absorpt_t_min   0.384
_diffrn_oxdiff_digest_frames
;
0193af7c3e7890bfc47234b090c6d0679900026aa0f
;
_diffrn_oxdiff_digest_hkl
;
011f9f9909e3b5aa42a916cedcfb24e0041fd8
;
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Ag1A) = Uanis(Ag1)
3. Others
 Sof(Ag1)=1-FVAR(1)
 Sof(Ag1A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_shelx_res_checksum              58853
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.669