K and Ba distribution in the structures of the clathrate compounds K~<i>x~</i>Ba~16{-~<i>x</i>}(Ga,Sn)~136~ (<i>x</i> = 0.8, 4.4, and 12.9) and K~<i>x~</i>Ba~8{-~<i>x</i>}(Ga,Sn)~46~ (<i>x</i> = 0.3)
Schäfer, Marion C.; Bobev, Svilen; Acta Crystallographica Section C 69 (2013) 319–323; doi:10.1107/S0108270113006203

data_2018889
_publ_section_title
;
 K and Ba distribution in the structures of the clathrate compounds
 K~<i>x~</i>Ba~16{-~<i>x</i>}(Ga,Sn)~136~ (<i>x</i> = 0.8, 4.4, and 12.9)
 and K~<i>x~</i>Ba~8{-~<i>x</i>}(Ga,Sn)~46~ (<i>x</i> = 0.3)
;
_journal_coeditor_code           BI3054
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              319
_journal_page_last               323
_journal_paper_doi               10.1107/S0108270113006203
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K0.8 Ba15.2 Ga31.0 Sn105.0'
_chemical_formula_moiety         'K0.8 Ba15.2 Ga31.0 Sn105.0'
_chemical_formula_sum            'Ba15.1 Ga31 K0.9 Sn105'
_chemical_formula_weight         16732.79
_chemical_name_systematic
;
Potassium barium gallium tin
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   17.0178(4)
_cell_length_b                   17.0178(4)
_cell_length_c                   17.0178(4)
_cell_measurement_reflns_used    4013
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.76
_cell_measurement_theta_min      3.39
_cell_volume                     4928.4(2)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2007)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18133
_diffrn_reflns_theta_full        30.85
_diffrn_reflns_theta_max         30.85
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.144
_exptl_absorpt_correction_T_max  0.1917
_exptl_absorpt_correction_T_min  0.1446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7074
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_refine_diff_density_max         2.661
_refine_diff_density_min         -1.883
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0394P)^2^+347.9131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                386
_reflns_number_total             415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3054.cif
_cod_data_source_block           K1Ba15Ga31Sn105
_cod_original_sg_symbol_Hall     'F 4d 2 3 -1d'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Ba15.10 Ga31 K0.90 Sn105'
_cod_database_code               2018889
_cod_database_fobs_code          2018889