Synthesis and characterization of mixed-valence manganese fluorophosphate and analogues with clathrate-like structures: Mn(III)6F12(PO3(OH))8[Na8(Kx(H3O)4-x(H2O)2)M(IV)(OH)6] (M(IV) = Mn, Ti, Ge).
Ren, Wei-Jian; Wang, Jing-Quan; Huang, Ya-Xi; Sun, Zhi-Mei; Pan, Yuanming; Mi, Jin-Xiao; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7960–7966; doi:10.1039/c5dt00646e

data_7034669
_publ_section_title
;
 Synthesis and characterization of mixed-valence manganese fluorophosphate
 and analogues with clathrate-like structures:
 Mn(III)6F12(PO3(OH))8[Na8(Kx(H3O)4-x(H2O)2)M(IV)(OH)6] (M(IV) = Mn, Ti,
 Ge).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7960
_journal_page_last               7966
_journal_paper_doi               10.1039/c5dt00646e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'F12 H21.1 K2.97 Mn6 Na8 O41.03 P8 Ti'
_chemical_formula_weight         1831.03
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           202
_space_group_name_Hall           '-F 2 2 3'
_space_group_name_H-M_alt        'F m -3'
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0001(2)
_cell_length_b                   16.0001(2)
_cell_length_c                   16.0001(2)
_cell_measurement_reflns_used    1180
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.073
_cell_measurement_theta_min      3.59
_cell_volume                     4096.08(9)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2012)'
_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2012)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2011) & ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method
;
86 images, omega -49.00 - 37.00, \D\w=1.0\%, theta -22.8497, 
                                      kappa 38.00, Phi -90.0
 32 images, omega -10.00 - 22.00, \D\w=1.0\%, theta -22.8497, 
                                      kappa 19.00, Phi 150.0
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2364
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.745
_diffrn_reflns_theta_min         3.602
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59606
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            rosy-red
_exptl_crystal_density_diffrn    2.969
_exptl_crystal_description       Octahedra
_exptl_crystal_F_000             3575
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00051(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         495
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+8.1128P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                409
_reflns_number_total             495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00646e4.cif
_cod_data_source_block           RWJTI
_cod_depositor_comments
'Adding full bibliography for 7034667--7034669.cif.'
_cod_original_cell_volume        4096.05
_cod_original_formula_sum        'F12 H21.10 K2.97 Mn6 Na8 O41.03 P8 Ti'
_cod_database_code               7034669
_shelx_estimated_absorpt_t_min   0.462
_shelx_estimated_absorpt_t_max   0.462
_shelxl_version_number           2013-2
_shelx_res_checksum              31679
_shelx_hkl_checksum              15337