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_4126173
_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            'C13.5 H17.5 Cl4 Co1.5 Mn0.5 N2.5 O8'
_chemical_formula_weight         600.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   17.957(5)
_cell_length_b                   11.196(5)
_cell_length_c                   21.836(5)
_cell_measurement_temperature    200(2)
_cell_volume                     4390(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         1.468
_diffrn_source                   'fine-focused sealed source'
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       black
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+15.3433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4009
_reflns_number_total             4748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01792_si_006.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C13.50 H17.50 Cl4 Co1.50 Mn0.50 N2.50 O8'
_cod_database_code               4126173
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-4
_shelx_res_checksum              77723
_shelx_hkl_checksum              34984