K~2~ScSn(AsO~4~)~3~: an arsenate-containing langbeinite
Harrison, William T. A.; Acta Crystallographica Section C 66 (2010) i82–i84; doi:10.1107/S0108270110021670

data_2017719
_publ_section_title
;
 K~2~ScSn(AsO~4~)~3~: an arsenate-containing langbeinite
;
_journal_coeditor_code           KU3025
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i82
_journal_page_last               i84
_journal_paper_doi               10.1107/S0108270110021670
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K2 Sc Sn (As O4)3'
_chemical_formula_moiety         'As3 O12 Sc Sn, 2(K)'
_chemical_formula_sum            'As3 K2 O12 Sc Sn'
_chemical_formula_weight         658.62
_chemical_name_systematic
;
dipotassium tri-\m-arsenato-scandium(III)tin(IV)
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3927(4)
_cell_length_b                   10.3927(4)
_cell_length_c                   10.3927(4)
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.83
_cell_measurement_theta_min      3.40
_cell_volume                     1122.50(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999) '
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12634
_diffrn_reflns_theta_full        34.18
_diffrn_reflns_theta_max         34.18
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    12.408
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.396
_refine_ls_abs_structure_details 'Flack (1983), 638 Friedel pairs'
_refine_ls_abs_structure_Flack   0.310(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0250P)^2^+7.5919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                1423
_reflns_number_total             1522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3025.cif
_cod_data_source_block           I
_cod_database_code               2017719
_cod_database_fobs_code          2017719