Electrocatalytic hydrogen evolution of MOF-derived materials based on conjugated or unconjugated ligands
Duan, Chun-Pu; Ni, Ya-Lu; Yang, Xu-Dong; Huang, Jing-Yu; Shen, Yong-Hui; Gu, Xun-Gang; Ni, Gang; Ma, Miao-Lian; Li, Juan; Qin, Ling; CrystEngComm 26 (2024) 370–380; doi:10.1039/D3CE00829K

data_7247845
_publ_section_title
;
 Electrocatalytic hydrogen evolution of MOF-derived materials based on
 conjugated or unconjugated ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              370
_journal_page_last               380
_journal_paper_doi               10.1039/D3CE00829K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C36 H20 Co2 N8 O8 S4'
_chemical_formula_sum            'C36 H20 Co2 N8 O8 S4'
_chemical_formula_weight         938.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-12-06 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.834(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.156(3)
_cell_length_b                   18.378(2)
_cell_length_c                   15.9626(18)
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9340
_cell_measurement_theta_min      3.6740
_cell_volume                     4443.9(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1289
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.989
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         3.096
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.3041
_reflns_number_gt                4039
_reflns_number_total             7788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00829k2.cif
_cod_data_source_block           2269368
_cod_depositor_comments
'Adding full bibliography for 7247844--7247845.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247845