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_4123883
_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         'F6 Mn O56 W17, 13(O H2), 8(K), Na'
_chemical_formula_sum            'F6 H26 K8 Mn Na O69 W17'
_chemical_formula_weight         4760.39
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.85
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_cell_volume                     4062.6(4)
_computing_cell_refinement       'Bruker Apex2'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0843
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_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
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_diffrn_reflns_theta_max         27.626
_diffrn_reflns_theta_min         1.908
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    24.630
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.891
_exptl_crystal_description       tablet
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_exptl_crystal_size_max          0.220
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_exptl_crystal_size_min          0.050
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_refine_diff_density_rms         0.504
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         18455
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+119.9207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13844
_reflns_number_total             18455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03456_si_004.cif
_cod_data_source_block           n547a
_cod_depositor_comments
'Adding full bibliography for 4123881--4123884.cif.'
_cod_database_code               4123883
_shelx_estimated_absorpt_t_min   0.074
_shelx_estimated_absorpt_t_max   0.372
_shelxl_version_number           2013-4
_shelx_res_checksum              90529
_shelx_hkl_checksum              98551