Anion exchange strategy to improve electrocatalytic hydrogen evolution performances in cationic metal–organic frameworks
Li, Bei; Lei, Qingjuan; Qin, Tong; Zhang, Xiaoxian; Zhao, Dongsheng; Wang, Feng; Li, Wenqian; Zhang, Zhengguo; Fan, Liming; CrystEngComm 23 (2021) 8260–8264; doi:10.1039/D1CE01210J

data_7243903
_publ_section_title
;
 Anion exchange strategy to improve electrocatalytic hydrogen evolution
 performances in cationic metal--organic frameworks
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              8260
_journal_page_last               8264
_journal_paper_doi               10.1039/D1CE01210J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C54 H42 N14 Ni1'
_chemical_formula_sum            'C54 H42 N14 Ni'
_chemical_formula_weight         945.72
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-07-18 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.0135(6)
_cell_length_b                   16.0135(6)
_cell_length_c                   26.0061(14)
_cell_measurement_reflns_used    2626
_cell_measurement_temperature    297
_cell_measurement_theta_max      61.1700
_cell_measurement_theta_min      4.6440
_cell_volume                     5775.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0395
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega   17.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4635   57.0000  -30.0000 76

  2 omega   58.00   84.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000    0.0000  -60.0000 26

  3 omega  115.00  157.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000    0.0000  -60.0000 42

  4 omega   91.00  117.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000   61.0000  -30.0000 26

  5 omega   81.00  148.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  111.0000 -150.0000 67

  6 omega   27.00   53.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -30.0000 -180.0000 26

  7 omega   18.00   46.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000    0.0000  -60.0000 28

  8 omega   17.00   68.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -30.0000  -60.0000 51

  9 omega   38.00  106.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -77.0000    0.0000 68

 10 omega   43.00   70.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -45.0000  150.0000 27

 11 omega   17.00   51.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -30.0000   60.0000 34

 12 omega   26.00   80.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -94.0000  -30.0000 54

 13 omega  -90.00  -64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.4635  125.0000 -120.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0108193000
_diffrn_orient_matrix_UB_12      -0.0792325000
_diffrn_orient_matrix_UB_13      0.0275696000
_diffrn_orient_matrix_UB_21      -0.0514103000
_diffrn_orient_matrix_UB_22      -0.0694041000
_diffrn_orient_matrix_UB_23      -0.0450789000
_diffrn_orient_matrix_UB_31      0.0978993000
_diffrn_orient_matrix_UB_32      0.0353561000
_diffrn_orient_matrix_UB_33      -0.0267294000
_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  0.0226
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5532
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        61.124
_diffrn_reflns_theta_max         61.124
_diffrn_reflns_theta_min         4.662
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0934P)^2^+7.8244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1740
_reflns_number_total             1968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01210j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7243903.cif.'
_cod_original_cell_volume        5775.3(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7243903
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 86.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              29939
_shelx_hkl_checksum              68096
_shelx_fab_checksum              87
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'