Ternary Compounds in the Sn-Rich Section of the Ba-Ga-Sn System: Ba8Ga16-xSn30+x (1.1 <= x <= 2.8) Clathrates of Type-I and Type-VIII, and BaGa2-xSn4+x (x ? 0.2) with a Clathrate-like Structure
Schαfer, Marion C.; Yamasaki, Yuki; Fritsch, Veronika; Bobev, Svilen; Crystals 1 (2012) 145–162; doi:10.3390/cryst1030145

data_1508419
_publ_section_title
;
 Ternary Compounds in the Sn-Rich Section of the Ba-Ga-Sn System:
 Ba8Ga16-xSn30+x (1.1 <= x <= 2.8) Clathrates of Type-I and Type-VIII, and
 BaGa2-xSn4+x (x ? 0.2) with a Clathrate-like Structure
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              145
_journal_page_last               162
_journal_paper_doi               10.3390/cryst1030145
_journal_volume                  1
_journal_year                    2012
_chemical_formula_sum            'Ba8 Ga13.2 Sn32.8'
_chemical_formula_weight         5872.8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_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            1
_cell_length_a                   11.5843(7)
_cell_length_b                   11.5843(7)
_cell_length_c                   11.5843(7)
_cell_measurement_reflns_used    1435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      3.52
_cell_volume                     1554.57(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5145
_diffrn_reflns_theta_full        26.93
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    23.487
_exptl_absorpt_correction_T_max  0.7981
_exptl_absorpt_correction_T_min  0.3315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2482
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_extinction_coef       0.0051(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+3.7261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                340
_reflns_number_total             350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
Ba8Ga13.2Sn32.8_Cmcm_crystals-01-00145-s001_DC164.cif
_cod_data_source_block           I_chateigner_1508419
_cod_original_sg_symbol_H-M      I-43m
_cod_database_code               1508419