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_1575378
_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_absolute_configuration syn
_chemical_formula_sum            'C10 H13 Cl Co N2 O2'
_chemical_formula_weight         287.6
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
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_audit_update_record
;
2022-05-11 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9927(4)
_cell_length_b                   10.9927(4)
_cell_length_c                   19.6735(19)
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    130(2)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  2 2013,16:46:58)
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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)
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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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_computing_structure_solution
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
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_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.043927
_diffrn_orient_matrix_UB_12      -0.0464502
_diffrn_orient_matrix_UB_13      -0.0047075
_diffrn_orient_matrix_UB_21      -0.0469029
_diffrn_orient_matrix_UB_22      -0.041514
_diffrn_orient_matrix_UB_23      -0.0087035
_diffrn_orient_matrix_UB_31      0.0058018
_diffrn_orient_matrix_UB_32      0.0166152
_diffrn_orient_matrix_UB_33      -0.0346701
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13714
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.355
_diffrn_reflns_theta_min         3.618
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        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.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 750 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                2262
_reflns_number_total             2945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01000d2.cif
_cod_data_source_block           CCDC2-66OCaO
_cod_depositor_comments
'Adding full bibliography for 1575377--1575378.cif.'
_cod_database_code               1575378
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.94
_shelx_res_checksum              16821
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