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_4126174
_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_moiety         'C28 H32 Co3 Mn N4 O12, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C30 H36 Cl4 Co3 F6 Mn N4 O12 P'
_chemical_formula_weight         1163.13
_chemical_name_common            ain8159
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.623
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4328
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_refine_ls_R_factor_all          0.0798
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+11.3786P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             4328
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_original_cell_volume        4284(4)
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_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              34455
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