Tin Clathrates with the Type II Structure
Marion C. Schäfer; Svilen Bobev; Journal of the American Chemical Society 135 (2013) 1696–1699; doi:10.1021/ja3112934

data_4119280
_publ_section_title
;
 Tin Clathrates with the Type II Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1696
_journal_page_last               1699
_journal_paper_doi               10.1021/ja3112934
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Ba16 Cs8 Ga39.7 Sn96.3'
_chemical_formula_weight         17443.76
_chemical_name_systematic
; 
 ? 
;
_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           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                   17.0145(6)
_cell_length_b                   17.0145(6)
_cell_length_c                   17.0145(6)
_cell_measurement_reflns_used    1015
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      3.39
_cell_volume                     4925.6(3)
_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      150(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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0124
_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            16119
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    21.861
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.881
_exptl_crystal_description       irregular
_exptl_crystal_F_000             7376
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.000051(3)
_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   1.225
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+94.9095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0351
_reflns_number_gt                310
_reflns_number_total             328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3112934_si_002_02.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4119280