Switchable Proton Conduction Driven by UV/NIR-Induced Electron Transfer in an Inorganic-Organic Hybrid Gallium Phosphate–Oxalate Open-Framework
Huang, Shuai; Yi, Zhihui; Wang, Zhuopeng; Tan, Su; Wu, Junbiao; Liang, Zhiqiang; Li, Jiyang; Chemical Science  (2025) –; doi:10.1039/D5SC05778G

data_1576402
_publ_section_title
;
 Switchable Proton Conduction Driven by UV/NIR-Induced Electron Transfer
 in an Inorganic-Organic Hybrid Gallium Phosphate--Oxalate Open-Framework
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05778G
_journal_year                    2025
_chemical_formula_moiety
'C6 H4 Ga2 O20 P2, H2 O4 P, H3 O4 P, C18 H15 N6'
_chemical_formula_sum            'C24 H24 Ga2 N6 O28 P4'
_chemical_formula_weight         1107.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-04-09 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.36530(10)
_cell_length_b                   22.1366(2)
_cell_length_c                   20.4429(2)
_cell_measurement_reflns_used    14378
_cell_measurement_temperature    298.5(5)
_cell_measurement_theta_max      67.9110
_cell_measurement_theta_min      2.9260
_cell_volume                     3775.41(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.5(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_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     70.00  96.00   0.50    2.00    --   41.60  32.00 120.00   52
  2  \w    -21.00  67.00   0.50    2.00    --   41.60 -82.00-180.00  176
  3  \w    -24.00  10.00   0.50    2.00    --   41.60 -82.00 -30.00   68
  4  \w     14.00 100.00   0.50    2.00    --   41.60  82.00 -60.00  172
  5  \w    -46.00  68.00   0.50    2.00    --   41.60 -82.00  90.00  228
  6  \w     18.00  44.00   0.50    2.00    --   41.60  32.00 120.00   52
  7  \w     30.00 110.00   0.50    2.00    --   41.60  65.00 -90.00  160
  8  \w     23.00  48.00   0.50    2.00    --   41.60 -77.00  30.00   50
  9  \w     22.00  57.00   0.50    2.00    --   41.60 -82.00 -30.00   70
 10  \w     36.00  95.00   0.50    2.00    --   41.60  65.00-180.00  118
 11  \w     56.00 106.00   0.50    5.00    --   94.00 -82.00-180.00  100
 12  \w     76.00 183.00   0.50    5.00    --   94.00  59.00   0.00  214
 13  \w     43.00  91.00   0.50    5.00    --   94.00 -82.00 150.00   96
 14  \w     67.00 163.00   0.50    5.00    --   94.00  82.00 -60.00  192
 15  \w     62.00 119.00   0.50    5.00    --   94.00 -82.00-150.00  114
 16  \w     77.00 120.00   0.50    5.00    --   94.00 -59.00 150.00   86
 17  \w     72.00  98.00   0.50    5.00    --   94.00 -82.00-120.00   52
 18  \w     17.00  43.00   0.50    5.00    --   94.00 -59.00 150.00   52
 19  \w     35.00  94.00   0.50    5.00    --   94.00 -82.00 120.00  118
 20  \w     70.00 183.00   0.50    5.00    --   94.00  68.00 -30.00  226
 21  \w     67.00 183.00   0.50    5.00    --   94.00  59.00  30.00  232
 22  \w     93.00 118.00   0.50    5.00    --   94.00 -68.00-180.00   50
 23  \w     14.00  40.00   0.50    5.00    --   94.00 -68.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Pro II AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0504472000
_diffrn_orient_matrix_UB_12      0.0389933000
_diffrn_orient_matrix_UB_13      0.0604608000
_diffrn_orient_matrix_UB_21      -0.0128024000
_diffrn_orient_matrix_UB_22      0.0572162000
_diffrn_orient_matrix_UB_23      -0.0429401000
_diffrn_orient_matrix_UB_31      -0.1771858000
_diffrn_orient_matrix_UB_32      0.0068941000
_diffrn_orient_matrix_UB_33      0.0145396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19586
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.030
_diffrn_reflns_theta_min         2.947
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0592P)^2^+4.2718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6382
_reflns_number_total             6715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05778g3.cif
_cod_data_source_block           20240720_auto
_cod_database_code               1576402
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     DONGDA-WUJUNBIAO
_diffrn_oxdiff_digest_frames
;
015f55b2a33ccae3c77b9b8ea48c3f351902730f58e
;
_diffrn_oxdiff_digest_hkl
;
01601a6223e93f97eda34e269ac2142fc3bdfb
;
_reflns_odcompleteness_completeness 98.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 H28-P3
 2.1 with sigma of 0.01
 P3-H27
 2.1 with sigma of 0.01
 O28-H28
 0.85 with sigma of 0.01
 O27-H27
 0.85 with sigma of 0.01
 O38-H38
 0.85 with sigma of 0.01
 O39-H39
 0.85 with sigma of 0.01
 H50-N50
 0.86 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C52(H52), C57(H57), C60(H60), C64(H64), C63(H63), C54(H54),
 C61(H61), C55(H55), C48(H48), C51(H51), C49(H49)
;
_shelx_res_checksum              99781
_shelx_hkl_checksum              96478
_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 1.601
_oxdiff_exptl_absorpt_empirical_full_min 0.807