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_7247844
_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         'C32 H22 Co2 N4 O9 S6'
_chemical_formula_sum            'C32 H22 Co2 N4 O9 S6'
_chemical_formula_weight         916.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-10-31 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8320(14)
_cell_length_b                   14.5894(16)
_cell_length_c                   23.725(3)
_cell_measurement_reflns_used    4714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8210
_cell_measurement_theta_min      3.6900
_cell_volume                     5826.1(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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17266
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.821
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1624P)^2^+35.1637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2823
_refine_ls_wR_factor_ref         0.2921
_reflns_number_gt                4332
_reflns_number_total             5117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00829k2.cif
_cod_data_source_block           2269367
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Orthorhombic' was
changed to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247844--7247845.cif.
;
_cod_original_sg_symbol_Hall     'C 2c 2 '
_cod_original_sg_symbol_H-M      ' C 2 2 21'
_cod_database_code               7247844