A mixed-ligand Co metal-organic framework and its carbon composites as excellent electrocatalysts for the oxygen evolution reaction in green-energy devices.
Gupta, Gajendra; Gusmão, Filipe; Paul, Anup; Šljukić, Biljana; Santos, Diogo M. F.; Lee, Junseong; Guedes da Silva, M Fátima C; Pombeiro, Armando J. L.; Lee, Chang Yeon; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5001–5009; doi:10.1039/d3dt02421k

data_7714543
_publ_section_title
;
 A mixed-ligand Co metal-organic framework and its carbon composites as
 excellent electrocatalysts for the oxygen evolution reaction in
 green-energy devices.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5001
_journal_page_last               5009
_journal_paper_doi               10.1039/d3dt02421k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H29 B Co F2 N4 O6, H2 O'
_chemical_formula_sum            'C38 H31 B Co F2 N4 O7'
_chemical_formula_weight         763.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-03-25 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.472(2)
_cell_angle_beta                 100.354(2)
_cell_angle_gamma                103.714(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3351(4)
_cell_length_b                   10.7704(4)
_cell_length_c                   15.9693(5)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.771
_cell_measurement_theta_min      2.266
_cell_volume                     1694.45(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16829
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.810
_diffrn_reflns_theta_min         2.067
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.7975.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0529P)^2^+1.8094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3916
_reflns_number_total             6408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02421k2.cif
_cod_data_source_block           inu6-re-2
_cod_depositor_comments          'Adding full bibliography for 7714543.cif.'
_cod_database_code               7714543
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5A), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C34(H34), C36(H36)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_shelx_res_checksum              6608
_olex2_submission_special_instructions 'No special instructions were received'