K~3~Al~2~As~3~O~12~
Stöger, Berthold; Weil, Matthias; Acta Crystallographica Section E 68 (2012) i15–; doi:10.1107/S1600536812000438

data_2233459
_publ_section_title
;
 K~3~Al~2~As~3~O~12~
;
_journal_coeditor_code           GW2112
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i15
_journal_paper_doi               10.1107/S1600536812000438
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'K3 Al2 As3 O12'
_chemical_formula_structural     'K3 (Al2 As3 O12)'
_chemical_formula_sum            'Al2 As3 K3 O12'
_chemical_formula_weight         588
_chemical_name_systematic
;
tripotassium dialuminotriarsenate(V)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_primary     isomor
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7943(2)
_cell_length_b                   17.4400(2)
_cell_length_c                   8.6610(3)
_cell_measurement_reflns_used    54411
_cell_measurement_temperature    100
_cell_measurement_theta_max      44.8
_cell_measurement_theta_min      3.3
_cell_volume                     1328.36(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution
'coordinates taken from an isotypic structure'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52293
_diffrn_reflns_theta_full        45.12
_diffrn_reflns_theta_max         45.12
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.63
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.9393
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details
;
Flack (1983), 3882 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.008(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.80
_refine_ls_number_constraints    1
_refine_ls_number_parameters     181
_refine_ls_number_reflns         9623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.0034
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                8606
_reflns_number_total             9623
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gw2112.cif
_cod_data_source_block           I
_cod_database_code               2233459
_cod_database_fobs_code          2233459