Electrocatalytic water oxidation with bioinspired cubane-type Co<sup>II</sup> complexes.
Favela-Mendoza, Roberto; Rul-Ramírez, Elizabeth; García-Alvarez, Ana Cristina; Sánchez-Lara, Eduardo; Gamboa-Ramírez, Stefani; Flores-Álamo, Marcos; Bertaina, Sylvain; Orio, Maylis; Guerra-Tschuschke, Isabel; Castillo, Ivan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14150–14160; doi:10.1039/d5dt01000d

data_1575377
_publ_section_title
;
 Electrocatalytic water oxidation with bioinspired cubane-type
 Co<sup>II</sup> complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14150
_journal_page_last               14160
_journal_paper_doi               10.1039/d5dt01000d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C36 H43 Cl4 Co4 N8 O8, 2(C H4 O)'
_chemical_formula_sum            'C38 H51 Cl4 Co4 N8 O10'
_chemical_formula_weight         1157.39
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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2022-05-11 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                86.686(3)
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
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        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
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      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
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;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.0884
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_diffrn_reflns_number            20662
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         4.157
_exptl_absorpt_coefficient_mu    13.434
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       needle
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.09
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_refine_diff_density_max         1.537
_refine_diff_density_min         -1.1
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0961
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1196P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2001
_reflns_Friedel_coverage         0
_reflns_number_gt                6294
_reflns_number_total             8573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01000d2.cif
_cod_data_source_block           CCDC1-rxn59ac
_cod_depositor_comments
'Adding full bibliography for 1575377--1575378.cif.'
_cod_database_code               1575377
_shelx_estimated_absorpt_t_min   0.083
_shelx_estimated_absorpt_t_max   0.5
_shelx_res_checksum              80790
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