NASICON-related Na~3.4~Mn~0.4~Fe~1.6~(PO~4~)~3~
Yatskin, Michael M.; Strutynska, Nataliya Yu.; Baumer, Vyacheslav N.; Ogorodnyk, Ivan V.; Slobodyanik, Nikolay S.; Acta Crystallographica Section E 68 (2012) i55–; doi:10.1107/S1600536812027584

data_2235669
_publ_section_title
;
 NASICON-related Na~3.4~Mn~0.4~Fe~1.6~(PO~4~)~3~
;
_journal_coeditor_code           WM2642
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i55
_journal_paper_doi               10.1107/S1600536812027584
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Na3.4 Mn0.4 Fe1.6 (P O4)3'
_chemical_formula_structural     'Na3.4 [(Fe1.6 Mn0.4) (P O4)3]'
_chemical_formula_sum            'Fe1.6 Mn0.4 Na3.4 O12 P3'
_chemical_formula_weight         474.407
_chemical_name_systematic
;
[iron(III)/manganese(II)] tris(orthophosphate)
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.8694(2)
_cell_length_b                   8.8694(2)
_cell_length_c                   21.6074(7)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.98
_cell_measurement_theta_min      3.25
_cell_volume                     1472.05(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'WinGX (Farrugia, 1999) and enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-3'
_diffrn_measurement_method       '\f and \w 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  0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            8867
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         3.25
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  0.7952
_exptl_absorpt_correction_T_min  0.7212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            light-violet
_exptl_crystal_density_diffrn    3.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         728
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+3.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                658
_reflns_number_total             728
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2642.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-R 3 2" c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe1.6 Mn0.4 Na3.40 O12 P3'
_cod_database_code               2235669
_cod_database_fobs_code          2235669