Synthetic Control and Empirical Prediction of Redox Potentials for Co4O4 Cubanes over a 1.4 V Range: Implications for Catalyst Design and Evaluation of High-Valent Intermediates in Water Oxidation
Nguyen, Andy Ich; Wang, Jianing; Levine, Daniel S.; Ziegler, Micah S.; Tilley, T. Don; Chem. Sci.  (2017) –; doi:10.1039/C7SC00627F

data_1545704
_publ_section_title
;
 Synthetic Control and Empirical Prediction of Redox Potentials for Co4O4
 Cubanes over a 1.4 V Range: Implications for Catalyst Design and
 Evaluation of High-Valent Intermediates in Water Oxidation
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC00627F
_journal_year                    2017
_chemical_formula_moiety         'C36 H52 Co4 N8 O12, 4(C2 H3 N)'
_chemical_formula_sum            'C44 H64 Co4 N12 O12'
_chemical_formula_weight         1188.79
_chemical_name_common            ain825
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.32
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    ORTEP-32
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_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
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_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            300644
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         1.484
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.7454
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.189
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_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^)+(0.0351P)^2^+44.8842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1655
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_reflns_number_gt                9324
_reflns_number_total             10662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc00627f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5181.6(12)
_cod_database_code               1545704
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_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.879
_shelx_res_checksum              30498