Nonapotassium trialuminium hexaphosphate
Liu, Zuoliang; Zhang, Guochun; Zhang, Jianxiu; Fu, Peizhen; Wu, Yicheng; Acta Crystallographica Section E 66 (2010) i37–i38; doi:10.1107/S160053681001305X

data_2225829
_publ_section_title
;
 Nonapotassium trialuminium hexaphosphate
;
_journal_coeditor_code           FB2181
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i37
_journal_page_last               i38
_journal_paper_doi               10.1107/S160053681001305X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K9 Al3 (P O4)6'
_chemical_formula_moiety         'Al3 K9 O24 P6'
_chemical_formula_sum            'Al3 K9 O24 P6'
_chemical_formula_weight         1002.66
_chemical_name_common            'potassium aluminophosphate'
_chemical_name_systematic        'Nonapotassium trialuminium hexaphosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.289(4)
_cell_length_b                   9.835(2)
_cell_length_c                   13.521(3)
_cell_measurement_reflns_used    11243
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      36.1
_cell_measurement_theta_min      1.5
_cell_volume                     2652.3(10)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
CrystalStructure (Rigaku/MSC, 2005)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35263
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.37
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.7128
_exptl_absorpt_correction_T_min  0.6220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.519
_refine_ls_extinction_coef       0.0094(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         11751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.2004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                10169
_reflns_number_total             11751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2181.cif
_cod_data_source_block           I
_cod_original_cell_volume        2652.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225829
_cod_database_fobs_code          2225829