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_1573471
_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         'C6 H5 Ag Cl N4, F0.813 P0.102, F5.187 P0.898'
_chemical_formula_sum            'C6 H5 Ag Cl F6 N4 P'
_chemical_formula_weight         421.43
_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             2024-12-06
_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                90
_cell_angle_beta                 108.484(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9676(6)
_cell_length_b                   8.4366(4)
_cell_length_c                   12.5599(5)
_cell_measurement_reflns_used    10997
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.5380
_cell_measurement_theta_min      3.7120
_cell_volume                     1202.70(10)
_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 0.9972
_diffrn_measured_fraction_theta_max 0.8700
_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     -1.00  57.00   0.50    1.00    --   11.92-116.00 -67.00  116
  2  \w     28.00  81.00   0.50    1.00    --   11.92-164.00 143.00  106
  3  \w      9.00  78.00   0.50    1.00    --   11.92  37.00-150.00  138
  4  \w      6.00  81.00   0.50    1.00    --   11.92  19.00  30.00  150
  5  \w      7.00  45.00   0.50    1.00    --   11.92 -99.00-180.00   76
  6  \w    -79.00 -18.00   0.50    1.00    --  -12.70 -37.00   0.00  122
  7  \w    -41.00   2.00   0.50    1.00    --  -12.70 -77.00 -90.00   86
  8  \w    -18.00  11.00   0.50    1.00    --  -12.70 -77.00 120.00   58
;
_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      -0.0374534000
_diffrn_orient_matrix_UB_12      -0.0227388000
_diffrn_orient_matrix_UB_13      -0.0538233000
_diffrn_orient_matrix_UB_21      -0.0181360000
_diffrn_orient_matrix_UB_22      -0.0675538000
_diffrn_orient_matrix_UB_23      0.0239158000
_diffrn_orient_matrix_UB_31      -0.0466574000
_diffrn_orient_matrix_UB_32      0.0446012000
_diffrn_orient_matrix_UB_33      0.0085981000
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16396
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.617
_diffrn_reflns_theta_min         3.321
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72170
_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    2.327
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.584
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0327P)^2^+1.8161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3631
_reflns_number_total             4141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01425a2.cif
_cod_data_source_block           sjp-pf-me_auto
_cod_depositor_comments
'Adding full bibliography for 1573469--1573472.cif.'
_cod_database_code               1573471
_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   0.612
_shelx_estimated_absorpt_t_min   0.572
_diffrn_oxdiff_ac3_digest_hkl    01e872d6633750136623abb31031a54fc43366
_diffrn_oxdiff_digest_frames
;
012f2d0bf9d521bc0acbe79ebef797943b00027c987
;
_diffrn_oxdiff_digest_hkl
;
01e872d6633750136623abb31031a54fc43366
;
_reflns_odcompleteness_completeness 99.72
_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. Restrained distances
 P1B-F3B
 1.59 with sigma of 0.01
 P1B-F1B
 1.59 with sigma of 0.01
 P1B-F2B
 1.59 with sigma of 0.01
 P1B-F5B
 1.59 with sigma of 0.01
 P1B-F4
 1.59 with sigma of 0.01
 P1B-F6B
 1.59 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F3B) = Uanis(F3A)
Uanis(F5B) = Uanis(F5A)
Uanis(F6B) = Uanis(F6A)
Uanis(F2B) = Uanis(F2A)
Uanis(F1B) = Uanis(F1A)
Uanis(P1B) = Uanis(P1A)
4. Others
 Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=Sof(P1A)=FVAR(1)
 Sof(F4)=1-FVAR(2)
 Sof(F4A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8)
5.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_shelx_res_checksum              66938
_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 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.718