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_4123882
_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, 15(O), 9(K), Na'
_chemical_formula_sum            'F6 K9 Mn Na O71 W17'
_chemical_formula_weight         4805.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.604(5)
_cell_length_b                   12.289(3)
_cell_length_c                   29.349(6)
_cell_measurement_reflns_used    16069
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.01
_cell_volume                     8145(3)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8278
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    24.623
_exptl_absorpt_correction_T_max  0.3197
_exptl_absorpt_correction_T_min  0.1195
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Nonius KappaCCD'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8348
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.087
_refine_diff_density_min         -2.948
_refine_diff_density_rms         0.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8278
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+673.9092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                7539
_reflns_number_total             8278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b03456_si_003.cif
_cod_data_source_block           n448
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123881--4123884.cif.
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4123882