An unknown component of a selective and mild oxidant: structure and oxidative ability of a double salt-type complex having κ1O-coordinated permanganate anions and three- and four-fold coordinated silver cations
Kovács, Gréta Bettina; May, Nóra V.; Bombicz, Petra Alexandra; Klébert, Szilvia; Németh, Péter; Menyhárd, Alfréd; Novodárszki, Gyula; Petrusevski, Vladimir; Franguelli, Fernanda Paiva; Magyari, József; Béres, Kende; Szilágyi, Imre Miklós; Kótai, László; RSC Advances 9 (2019) 28387–; doi:10.1039/C9RA03230D

data_7233732
_publ_section_title
;
 An unknown component of a selective and mild oxidant: structure and
 oxidative ability of a double salt-type complex having \k1O-coordinated
 permanganate anions and three- and four-fold coordinated silver cations
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              28387
_journal_paper_doi               10.1039/C9RA03230D
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety
;
4(C10 H10 Ag Mn N2 O4), C20 H20 Ag N4, Mn O4
;
_chemical_formula_sum            'C60 H60 Ag5 Mn5 N12 O20'
_chemical_formula_weight         2083.25
_chemical_name_systematic
'bis(tetrakis(Pyridine)-silver(I)) octakis(bis(pyridine)-silver(i)) decapermanganate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-15 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.982(3)
_cell_length_b                   21.982(3)
_cell_length_c                   7.5974(2)
_cell_measurement_reflns_used    30410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.285
_cell_measurement_theta_min      3.39
_cell_volume                     3671.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics
'Mercury(Macrae etal JApplCryst,39,453-457,2006)'
_computing_publication_material  'Platon (A.L. Spek, ActaCryst.2009,D65,148)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  RAXIS-RAPIDII
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            35359
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.284
_diffrn_reflns_theta_min         3.389
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1161 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+2.9338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3004
_reflns_number_total             3325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra03230d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3671.1(10)
_cod_database_code               7233732
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59344