Al~0.5~Nb~1.5~(PO~4~)~3~
Zhao, Dan; Liang, Peng; Su, Ling; Chang, Huan; Yan, Shi; Acta Crystallographica Section E 67 (2011) i23–; doi:10.1107/S1600536811003886

data_2229370
_publ_section_title
;
 Al~0.5~Nb~1.5~(PO~4~)~3~
;
_journal_coeditor_code           FJ2384
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i23
_journal_paper_doi               10.1107/S1600536811003886
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Al0.5 Nb1.5 (P O4)3'
_chemical_formula_moiety         'Al0.5 Nb1.5 O12 P3'
_chemical_formula_sum            'Al0.5 Nb1.5 O12 P3'
_chemical_formula_weight         437.76
_chemical_name_systematic
;
aluminium(III) triniobium(V) phosphate(V)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.5679(6)
_cell_length_b                   8.5679(6)
_cell_length_c                   21.898(2)
_cell_measurement_reflns_used    247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.59
_cell_volume                     1392.14(19)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1997)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1997)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1997)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2004)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       \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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2295
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.388
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0163P)^2^+17.3988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                298
_reflns_number_total             302
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2384.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2229370
_cod_database_fobs_code          2229370