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_2018890
_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          'K4.3 Ba11.7 Ga27.4 Sn108.6'
_chemical_formula_moiety         'K4.3 Ba11.7 Ga27.4 Sn108.6'
_chemical_formula_sum            'Ba11.7 Ga27.4 K4.3 Sn108.6'
_chemical_formula_weight         16575.07
_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                   17.0709(6)
_cell_length_b                   17.0709(6)
_cell_length_c                   17.0709(6)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.38
_cell_volume                     4974.7(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16380
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.334
_exptl_absorpt_correction_T_max  0.209
_exptl_absorpt_correction_T_min  0.1147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7016
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.083
_refine_diff_density_max         2.281
_refine_diff_density_min         -1.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0475P)^2^+195.9447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                316
_reflns_number_total             335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3054.cif
_cod_data_source_block           K4Ba12Ga27Sn109
_cod_original_sg_symbol_Hall     'F 4d 2 3 -1d'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Ba11.70 Ga27.40 K4.30 Sn108.60'
_cod_database_code               2018890
_cod_database_fobs_code          2018890