Na~1.50~Mn~2.48~Al~0.85~(PO~4~)~3~, a new synthetic alluaudite-type compound
Hatert, Frédéric; Acta Crystallographica Section C 62 (2006) i1–i2; doi:10.1107/S0108270105037236

data_2014414
_publ_section_title
;
 Na~1.50~Mn~2.48~Al~0.85~(PO~4~)~3~, a new synthetic alluaudite-type
 compound
;
_journal_coeditor_code           TA1500
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S0108270105037236
_journal_volume                  62
_journal_year                    2006
_chemical_formula_analytical     'Na1.453 Mn2.518 Al0.772 P3.039 O12'
_chemical_formula_iupac          'Na1.50 Mn2.48 Al0.85 (P O4)3'
_chemical_formula_moiety         'Na1.50 Mn2.48 Al0.85 (P O4)3'
_chemical_formula_structural     'Na1.50 Mn2.48 Al0.85 (P O4)3'
_chemical_formula_sum            'Al0.85 Mn2.48 Na1.5 O12 P3'
_chemical_formula_weight         468.76
_chemical_name_systematic
'Disodium dimanganese aluminium tris(phosphate)'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.621(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9816(10)
_cell_length_b                   12.5387(13)
_cell_length_c                   6.4407(10)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.83
_cell_volume                     879.64(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS in SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'Profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1271
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS in SHELXTL-Plus (Sheldrick, 1991)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Acicular, elongated along the c axis'
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1019
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0344P)^2^+2.4705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                894
_reflns_number_total             1019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1500.cif
_cod_data_source_block           I
_cod_original_cell_volume        879.64(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Al0.85 Mn2.48 Na1.50 O12 P3'
_cod_database_code               2014414
_cod_database_fobs_code          2014414