A New Type of Mixed Anionic Framework in the Structure of K~3~[Al~4~F~9~(PO~4~)~2~]
Massa, W.; Yakubovich, O. V.; Karimova, O. V.; Dem'yanets, L. N.; Acta Crystallographica Section C 51 (1995) 1246–1249; doi:10.1107/S0108270195000576

data_2003643
_publ_contact_author
;
Prof.Dr.W.Massa
Fachbereich Chemie der Philipps-Universit\"at
Hans-Meerwein-Str.
D-35043 Marburg
Germany
;
_publ_section_title
;
 A New Type of Mixed Anionic Framework in the Structure of
 K~3~[Al~4~F~9~(PO~4~)~2~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1246
_journal_page_last               1249
_journal_paper_doi               10.1107/S0108270195000576
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'K3 (Al4 F9 (P O4)2)'
_chemical_formula_sum            'Al4 F9 K3 O8 P2'
_chemical_formula_weight         586.16
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.927(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7214(6)
_cell_length_b                   13.8558(7)
_cell_length_c                   7.2764(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      18
_cell_volume                     651.64(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 19XX)'
_computing_data_reduction        'XCAD-4 (Harms, 1994)'
_computing_molecular_graphics
;
STRUPLO (Fischer, 1985), TROMPLEU (Le Lirzin et al., 1991),
SHELXTL-Plus (Sheldrick, 1990)
;
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;
STRUPLO (Fischer, 1985), TROMPLEU (Le Lirzin et al., 1991),
SHELXTL-Plus (Sheldrick, 1990)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2270
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.884
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.987
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.615
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_obs          0.0333
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0424P)^2^ + 0.2980P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0912
_refine_ls_wR_factor_obs         0.0879
_reflns_number_observed          1035
_reflns_number_total             1153
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1099.cif
_cod_data_source_block           kalf2
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2003643