Na~10~(Na,Mn)~7~Mn~43~(PO~4~)~36~: a new synthetic fillowite-type phosphate
Hatert, Frédéric; Keller, Paul; Lissner, Falk; Schleid, Thomas; Acta Crystallographica Section C 65 (2009) i52–i53; doi:10.1107/S0108270109027188

data_2017234
_publ_section_title
;
 Na~10~(Na,Mn)~7~Mn~43~(PO~4~)~36~: a new synthetic fillowite-type
 phosphate
;
_journal_coeditor_code           FN3021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i52
_journal_page_last               i53
_journal_paper_doi               10.1107/S0108270109027188
_journal_volume                  65
_journal_year                    2009
_chemical_formula_analytical     'Na14.09 Mn44.51 (P O4)36'
_chemical_formula_iupac          'Na10 (Na,Mn)7 Mn43 (P O4)36'
_chemical_formula_moiety         'Mn135.94 Na42.33 O432 P108'
_chemical_formula_structural     'Na10 (Na,Mn)7 Mn43 (P O4)36'
_chemical_formula_sum            'Mn45.31 Na14.11 O144 P36'
_chemical_formula_weight         6232.86
_chemical_name_common            'Sodium manganese phosphate'
_chemical_name_systematic
;
Sodium manganese phosphate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.3053(7)
_cell_length_b                   15.3053(7)
_cell_length_c                   43.672(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.8
_cell_volume                     8859.7(8)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1991)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1991)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f and \w'
_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  0.1075
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            41372
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  75
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.38
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1991)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Isometric crystal'
_exptl_crystal_F_000             8970
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.453
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0384
_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^)+(0.06P)^2^+2.15P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                4405
_reflns_number_total             7052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2017234
_cod_database_fobs_code          2017234