Catalyzing towards clean energy: tuning the oxygen evolution reaction by amide-functionalized Co(ii) and Ni(ii) pristine coordination polymers
Paul, Anup; Gusmão, Filipe; Mahmoud, Abdallah G.; Hazra, Susanta; Rakočević, Lazar; Šljukić, Biljana; Khan, Rais Ahmad; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; CrystEngComm 26 (2024) 2755–2764; doi:10.1039/D4CE00179F

data_7248545
_publ_section_title
;
 Catalyzing towards clean energy: tuning the oxygen evolution reaction by
 amide-functionalized Co(ii) and Ni(ii) pristine coordination polymers
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              2755
_journal_page_last               2764
_journal_paper_doi               10.1039/D4CE00179F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C24 H20 Co N6 O8'
_chemical_formula_weight         579.39
_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
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-16 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                108.974(3)
_cell_angle_beta                 90.541(3)
_cell_angle_gamma                114.662(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6976(5)
_cell_length_b                   7.8986(5)
_cell_length_c                   10.9820(7)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.95
_cell_volume                     565.59(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.145
_diffrn_reflns_theta_min         2.954
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             297
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0234P)^2^+0.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2141
_reflns_number_total             2250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00179f2.cif
_cod_data_source_block           Co1
_cod_depositor_comments
'Adding full bibliography for 7248545--7248546.cif.'
_cod_original_cell_volume        565.59(6)
_cod_database_code               7248545
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              904