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_1573472
_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 Sb)'
_chemical_formula_sum            'C24 H21 Ag2 Cl3 F12 N12 Sb2'
_chemical_formula_weight         1271.12
_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   mixed
_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                 106.381(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2142(6)
_cell_length_b                   17.5601(5)
_cell_length_c                   13.5028(5)
_cell_measurement_reflns_used    17786
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.7890
_cell_measurement_theta_min      3.4970
_cell_volume                     3688.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 0.9970
_diffrn_measured_fraction_theta_max 0.8341
_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      7.00  53.00   0.50   15.00    --    7.32-117.00  24.00   92
  2  \w     51.00  77.00   0.50   15.00    --    7.32-161.00-126.00   52
  3  \w    -15.00  18.00   0.50   15.00    --    7.32 -99.00-180.00   66
  4  \w    -38.00   7.00   0.50   15.00    --    7.32 -37.00 -60.00   90
  5  \w    -29.00  20.00   0.50   15.00    --   -7.95  77.00 -90.00   98
  6  \w    -41.00  15.00   0.50   15.00    --   -7.95 -77.00 150.00  112
  7  \w    -32.00  15.00   0.50   15.00    --   -7.95 -77.00-120.00   94
  8  \w    -73.00 -47.00   0.50   15.00    --   -7.95 -19.00  30.00   52
  9  \w    -41.00   7.00   0.50   15.00    --   -7.95 -77.00  30.00   96
;
_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      -0.0423021000
_diffrn_orient_matrix_UB_12      -0.0150834000
_diffrn_orient_matrix_UB_13      -0.0150597000
_diffrn_orient_matrix_UB_21      0.0166996000
_diffrn_orient_matrix_UB_22      -0.0370239000
_diffrn_orient_matrix_UB_23      0.0141090000
_diffrn_orient_matrix_UB_31      -0.0033308000
_diffrn_orient_matrix_UB_32      0.0058159000
_diffrn_orient_matrix_UB_33      0.0506984000
_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  0.0590
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43825
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.790
_diffrn_reflns_theta_min         3.260
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    2.289
_exptl_crystal_description       needle
_exptl_crystal_F_000             2416
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+5.7919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7718
_reflns_number_total             10489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01425a2.cif
_cod_data_source_block           sjp-db-as
_cod_depositor_comments
'Adding full bibliography for 1573469--1573472.cif.'
_cod_database_code               1573472
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C92 H60 Ag16 Cl12 F48 N52 '
_chemical_oxdiff_usercomment     'COLOURLESS NEEDLES'
_shelx_estimated_absorpt_t_max   0.617
_shelx_estimated_absorpt_t_min   0.486
_diffrn_oxdiff_digest_frames
;
019ae54807e4d4839d35c571e9c8a2fb9c0002566bb
;
_diffrn_oxdiff_digest_hkl
;
0125aad8e45b23c4038ff45efcb740cb351285
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C11B(0.725) H11B(0.725) C12B(0.71) H12E(0.71) H12F(0.71) C1(0.275)
 H1(0.275) C3(0.29) H3A(0.29) H3B(0.29)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10A(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C2B(H2B), C8(H8), C8A(H8A), C8B(H8B), C11(H11), C11A(H11A),
 C11B(H11B), C1(H1)
3.c X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C12A(H12C,H12D), C12B(H12E,H12F), C3(H3A,H3B)
;
_shelx_res_checksum              12776
_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 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.604