Manganese-Cobalt Oxido Cubanes Relevant to Manganese-Doped Water Oxidation Catalysts.
Nguyen, Andy I.; Suess, Daniel L. M.; Darago, Lucy E.; Oyala, Paul H.; Levine, Daniel S.; Ziegler, Micah S.; Britt, R. David; Tilley, T. Don; Journal of the American Chemical Society 139 (2017) 5579–5587; doi:10.1021/jacs.7b01792

data_4126172
_publ_section_title
;
 Manganese-Cobalt Oxido Cubanes Relevant to Manganese-Doped Water
 Oxidation Catalysts.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5579
_journal_page_last               5587
_journal_paper_doi               10.1021/jacs.7b01792
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C23 H0 Cl Co3 Mn N3 O12'
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_cell_length_c                   23.3866(7)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_point_group_measured_fraction_max 0.991
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_diffrn_source                   'fine focused sealed source'
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+39.7607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1464
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_reflns_number_gt                10085
_reflns_number_total             13069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01792_si_004.cif
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