Proton conductivity and dielectric anomalies in a chain-based metal-organic framework with a hydrogen-bonded network of [SO3] groups, pyrazine and water molecules
He, Jiechen; Chen, Feirong; Lin, Chenxin; Chen, Yaozong; Liu, Lizhen; Yao, Zizhu; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ04186D

data_7064202
_publ_section_title
;
 Proton conductivity and dielectric anomalies in a chain-based
 metal-organic framework with a hydrogen-bonded network of [SO3] groups,
 pyrazine and water molecules
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ04186D
_journal_year                    2026
_chemical_formula_moiety
'2(C2 H6 Cu0.5 N O2), C10 H6 O6 S2, C4 H4 N2, 2(H2 O)'
_chemical_formula_sum            'C18 H26 Cu N4 O12 S2'
_chemical_formula_weight         618.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-11-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-12-02 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.411(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.395(2)
_cell_length_b                   6.8515(6)
_cell_length_c                   13.3173(12)
_cell_measurement_reflns_used    2376
_cell_measurement_temperature    291(3)
_cell_measurement_theta_max      72.9830
_cell_measurement_theta_min      6.4130
_cell_volume                     2498.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.999
_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   -112.00 -12.00   1.00    1.80    --  -40.32 -57.00-150.00  100
  2  \w   -115.00 -16.00   1.00    1.80    --  -40.32 -38.00 120.00   99
  3  \w      1.00  81.00   1.00    1.80    --   40.32 -99.00   0.00   80
  4  \w     94.00 176.00   1.00    5.00    --  103.24 125.00   0.00   82
  5  \w     30.00 129.00   1.00    5.00    --  103.24 -45.00 -60.00   99
  6  \w     30.00 117.00   1.00    5.00    --  103.24-125.00-120.00   87
  7  \w     77.00 176.00   1.00    5.00    --  103.24  45.00  30.00   99
  8  \w     75.00 178.00   1.00    5.00    --  103.24  30.00 120.00  103
  9  \w     30.00  92.00   1.00    5.00    --  103.24 -45.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170829000
_diffrn_orient_matrix_UB_12      -0.0566500000
_diffrn_orient_matrix_UB_13      -0.1071353000
_diffrn_orient_matrix_UB_21      -0.0535174000
_diffrn_orient_matrix_UB_22      0.0058330000
_diffrn_orient_matrix_UB_23      0.0327777000
_diffrn_orient_matrix_UB_31      -0.0030509000
_diffrn_orient_matrix_UB_32      0.2175323000
_diffrn_orient_matrix_UB_33      -0.0288425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6289
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.844
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0915
_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^)+(0.1343P)^2^+30.7556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.3257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4197
_reflns_number_total             6289
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.6843\% 
around [-0.05 0.00 1.00] (reciprocal) or [0.00 0.01 1.00] (direct)
;
_cod_data_source_file            d5nj04186d2.cif
_cod_data_source_block           FUT-3
_cod_database_code               7064202
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C18 H26 Cu N4 O12 S2'
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.310
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.477(4)
 0.523(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5WA,H5WB} of O5W
 At 1.5 times of:
  {H2WA,H2WB} of O2W, {H1WA,H1WB} of O1W, {H3WA,H3WB} of O3W, {H4WA,H4WB} of
  O4W, {H6WA,H6WB} of O6W
3. Restrained distances
 Cu2-H4WA \\sim Cu2-H4WB
 with sigma of 0.02
 Cu2-H3WA \\sim Cu2-H3WB
 with sigma of 0.02
 Cu1-H2WA_$1 \\sim Cu1-H2WB_$1
 with sigma of 0.02
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
4.a Riding coordinates:
 O5W(H5WA,H5WB)
4.b Free rotating group:
 O4W(H4WA,H4WB), O2W(H2WA,H2WB), O1W(H1WA,H1WB), O6W(H6WA,H6WB), O3W(H3WA,H3WB)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C4(H4), C10(H10), C15(H15), C18(H18), C13(H13), C11(H11), C2(H2),
 C5(H5), C8(H8), C6(H6), C7(H7), C1(H1), C3(H3)
;
_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 2.897
_oxdiff_exptl_absorpt_empirical_full_min 0.536
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2