Surface defect-engineered Fe doping in layered Co-based complex as highly efficient bifunctional electrocatalysts for overall water splitting.
Hou, Juan-Juan; Liu, Huan; Wang, Ting; Tian, Bao-Qiang; Yang, Yang; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1245–1252; doi:10.1039/d3dt03486k

data_7714767
_publ_section_title
;
 Surface defect-engineered Fe doping in layered Co-based complex as highly
 efficient bifunctional electrocatalysts for overall water splitting.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1245
_journal_page_last               1252
_journal_paper_doi               10.1039/d3dt03486k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C7 H7 Co0.59 Fe0.41 N O6'
_chemical_formula_weight         258.80
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   '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
;
2023-11-28 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.336(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9080(6)
_cell_length_b                   12.0043(6)
_cell_length_c                   7.3977(5)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6320
_cell_measurement_theta_min      5.8930
_cell_volume                     848.54(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3013
_diffrn_reflns_theta_full        75.90
_diffrn_reflns_theta_max         75.90
_diffrn_reflns_theta_min         5.92
_exptl_absorpt_coefficient_mu    15.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             522
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0541
_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^)+(0.1258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                805
_reflns_number_total             864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03486k2.cif
_cod_data_source_block           c2c
_cod_depositor_comments
'Adding full bibliography for 7714767--7714768.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7714767