Impact of the number of hydrogen bonds on proton conductivity in metallo-hydrogen-bonded organic frameworks: the more the number of hydrogen bonds, the better the proton conductivity at the maximum relative humidity
Feng, Shaoqiang; Xie, Fengxia; Wan, Chengan; Zhang, Feng; Feng, Lei; Wen, Chen; Liang, Xiaoqiang; CrystEngComm 26 (2024) 4855–4870; doi:10.1039/D4CE00480A

data_7249147
_publ_section_title
;
 Impact of the number of hydrogen bonds on proton conductivity in
 metallo-hydrogen-bonded organic frameworks: the more the number of
 hydrogen bonds, the better the proton conductivity at the maximum
 relative humidity
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              4855
_journal_page_last               4870
_journal_paper_doi               10.1039/D4CE00480A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C16 H22 N8 Ni O4'
_chemical_formula_sum            'C16 H22 N8 Ni O4'
_chemical_formula_weight         449.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-04-17 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.289(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9347(15)
_cell_length_b                   7.1605(8)
_cell_length_c                   8.9773(10)
_cell_measurement_reflns_used    3779
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      60.70
_cell_measurement_theta_min      3.02
_cell_volume                     891.94(17)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.712
_diffrn_reflns_theta_min         4.303
_exptl_absorpt_coefficient_mu    6.193
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             468
_exptl_crystal_preparation       'proton conduction'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0450P)^2^+0.6649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1047
_reflns_number_total             1102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00480a2.cif
_cod_data_source_block           Ni-Ci-NH3
_cod_depositor_comments
'Adding full bibliography for 7249146--7249147.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7249147
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.886
_shelxl_version_number           2014-3
_shelx_res_checksum              5852
_shelx_hkl_checksum              67453