Reactivity and O2 Formation by Mn(IV)- and Mn(V)-Hydroxo Species Stabilized within a Polyfluoroxometalate Framework.
Schreiber, Roy E.; Cohen, Hagai; Leitus, Gregory; Wolf, Sharon G.; Zhou, Ang; Que, Jr, Lawrence; Neumann, Ronny; Journal of the American Chemical Society 137 (2015) 8738–8748; doi:10.1021/jacs.5b03456

data_4123881
_publ_section_title
;
 Reactivity and O2 Formation by Mn(IV)- and Mn(V)-Hydroxo Species
 Stabilized within a Polyfluoroxometalate Framework.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8738
_journal_page_last               8748
_journal_paper_doi               10.1021/jacs.5b03456
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'F12 Mn2 O110 W34, 40(O), 18(K), 2(Na)'
_chemical_formula_sum            'F12 K18 Mn2 Na2 O150 W34'
_chemical_formula_weight         9738.56
_space_group_crystal_system      monoclinic
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_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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_cell_angle_beta                 101.13(3)
_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      2.0
_cell_volume                     15202(5)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELEXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.669
_exptl_absorpt_coefficient_mu    26.394
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.255
_exptl_crystal_description       prism
_exptl_crystal_F_000             16952
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         5.671
_refine_diff_density_min         -3.146
_refine_diff_density_rms         0.472
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13868
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0495P)^2^+3170.8193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10224
_reflns_number_total             13868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03456_si_005.cif
_cod_data_source_block           n554
_cod_depositor_comments
'Adding full bibliography for 4123881--4123884.cif.'
_cod_database_code               4123881
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.094
_shelx_estimated_absorpt_t_max   0.200
_shelx_res_checksum              67006
_shelx_hkl_checksum              82367