The optimization of hydrogen evolution performance by removing guest molecules in Co-MOF
Chen, Xiang-Yu; Hu, Zi-Ang; Qu, Yan; Ning, Ru-Jin; Tao, Wen-Da; He, Shou-Qin; Liu, Zhi-Fu; Shen, Yong-Hui; Qin, Ling; CrystEngComm 27 (2025) 1591–1598; doi:10.1039/D5CE00014A

data_7249879
_publ_section_title
;
 The optimization of hydrogen evolution performance by removing guest
 molecules in Co-MOF
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1591
_journal_page_last               1598
_journal_paper_doi               10.1039/D5CE00014A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C44 H38 Br2 Co2 N4 O11'
_chemical_formula_sum            'C44 H38 Br2 Co2 N4 O11'
_chemical_formula_weight         1076.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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
;
2024-12-12 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6697(3)
_cell_length_b                   14.6638(3)
_cell_length_c                   19.3585(4)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.123
_cell_measurement_theta_min      0.047
_cell_volume                     4694.27(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8769
_diffrn_reflns_theta_full        70.75
_diffrn_reflns_theta_max         70.75
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    8.045
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0619
_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^)+(0.1298P)^2^+13.1282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                3335
_reflns_number_total             4404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00014a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7249879.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7249879