Simultaneous electron and proton conduction in a stable metal organic material with highly selective electrocatalytic oxygen reduction reaction to water
Saha, Rajat; Sharma, Amitosh; Siddiqui, Anjila I.; Benmansour, Samia; Ortega-Castro, Joaquín; Frontera, Antonio; Mondal, Biswajit; Lah, Myoung Soo; Gómez García, Carlos J.; Chemical Science 16 (2025) 9501–9508; doi:10.1039/D5SC02474A

data_1575038
_publ_section_title
;
 Simultaneous electron and proton conduction in a stable metal organic
 material with highly selective electrocatalytic oxygen reduction reaction
 to water
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9501
_journal_page_last               9508
_journal_paper_doi               10.1039/D5SC02474A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C12 H16 Cu N2 O8'
_chemical_formula_sum            'C12 H16 Cu N2 O8'
_chemical_formula_weight         379.81
_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   mixed
_audit_creation_date             2024-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-10 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                98.952(4)
_cell_angle_beta                 105.115(4)
_cell_angle_gamma                108.659(4)
_cell_formula_units_Z            1
_cell_length_a                   6.3123(3)
_cell_length_b                   6.8085(3)
_cell_length_c                   9.1809(4)
_cell_measurement_reflns_used    4790
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      76.0930
_cell_measurement_theta_min      5.1450
_cell_volume                     348.36(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.71a 64-bit (release 17-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_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     32.00 119.00   0.50    0.08    --  103.41-135.00  88.00  174
  2  \w     34.00 106.00   0.50    0.08    --  103.41 -99.00 120.00  144
  3  \w     25.00 100.00   0.50    0.05    --   48.69-135.00  88.00  150
  4  \w     34.00 118.00   0.50    0.08    --  103.41-134.00 -91.00  168
  5  \w     24.00  98.00   0.50    0.05    --   48.69-134.00 -91.00  148
  6  \w     32.00 124.00   0.50    0.08    --  103.41 -77.00-120.00  184
  7  \w   -111.00 -31.00   0.50    0.08    -- -103.00  38.00-150.00  160
  8  \w   -116.00 -31.00   0.50    0.08    -- -103.00  57.00-150.00  170
  9  \w   -116.00 -31.00   0.50    0.08    -- -103.00  57.00 -30.00  170
 10  \w   -116.00 -31.00   0.50    0.08    -- -103.00  57.00  30.00  170
 11  \w   -118.00 -33.00   0.50    0.08    -- -103.00 134.00 -25.00  170
 12  \w    -98.00 -18.00   0.50    0.05    --  -48.69 134.00 -25.00  160
 13  \w   -100.00 -18.00   0.50    0.05    --  -48.69 135.00 154.00  164
 14  \w   -119.00 -31.00   0.50    0.08    -- -103.00 135.00 154.00  176
 15  \w   -174.00 -95.00   0.50    0.08    -- -103.00 -38.00 -30.00  158
 16  \w   -173.00 -68.00   0.50    0.08    -- -103.00-134.00 -91.00  210
 17  \w   -118.00 -73.00   0.50    0.05    --  -48.69-125.00-180.00   90
 18  \w   -118.00 -73.00   0.50    0.05    --  -48.69-125.00-120.00   90
 19  \w   -119.00 -68.00   0.50    0.05    --  -48.69-134.00 -91.00  102
 20  \w   -120.00 -67.00   0.50    0.05    --  -48.69-135.00  88.00  106
 21  \w     28.00 120.00   0.50    0.05    --   48.69  77.00  60.00  184
 22  \w     28.00 120.00   0.50    0.05    --   48.69  77.00 120.00  184
 23  \w     28.00 110.00   0.50    0.05    --   48.69  77.00 150.00  164
 24  \w     28.00 120.00   0.50    0.05    --   48.69  77.00   0.00  184
 25  \w     28.00 120.00   0.50    0.05    --   48.69  77.00 -60.00  184
 26  \w     28.00 120.00   0.50    0.05    --   48.69  77.00-120.00  184
 27  \w     36.00 120.00   0.50    0.05    --   48.69  57.00-120.00  168
 28  \w     41.00 120.00   0.50    0.05    --   48.69  38.00-150.00  158
 29  \w     96.00 175.00   0.50    0.08    --  103.41  38.00  90.00  158
 30  \w     96.00 175.00   0.50    0.08    --  103.41  38.00  60.00  158
 31  \w     73.00 175.00   0.50    0.08    --  103.41 135.00 154.00  204
 32  \w     73.00 120.00   0.50    0.05    --   48.69 135.00 154.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2504900000
_diffrn_orient_matrix_UB_12      -0.0203760000
_diffrn_orient_matrix_UB_13      -0.0938084000
_diffrn_orient_matrix_UB_21      -0.0468544000
_diffrn_orient_matrix_UB_22      0.0630061000
_diffrn_orient_matrix_UB_23      0.1537064000
_diffrn_orient_matrix_UB_31      0.0981090000
_diffrn_orient_matrix_UB_32      0.2383946000
_diffrn_orient_matrix_UB_33      0.0001995000
_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  0.0384
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         75.674
_diffrn_reflns_theta_min         5.170
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.71a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       block
_exptl_crystal_F_000             195
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.3735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1301
_reflns_number_total             1388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02474a2.cif
_cod_data_source_block           crys543
_cod_database_code               1575038
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.705
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
_shelx_res_checksum              4660
_shelx_hkl_checksum              13106
_olex2_submission_original_sample_id RS50
_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 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.509