Copper and Zinc Substitutions in Clathrates of Tin: Synthesis, Structural Characterization, and Physical Properties of A8Cu2.67Sn43.33 and A8Zn4Sn42 (A= K, Rb, Cs) with the Type-I Structure
Schäfer, Marion C.; Bobev, Svilen; Chemistry of Materials 25 (2013) 3737–; doi:10.1021/cm402276n

data_4001829
_publ_section_title
;
 Copper and Zinc Substitutions in Clathrates of Tin: Synthesis, Structural
 Characterization, and Physical Properties
 of A8Cu2.67Sn43.33 and A8Zn4Sn42 (A= K, Rb, Cs) with the Type-I Structure
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3737
_journal_paper_doi               10.1021/cm402276n
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         Cs8Zn3.43Sn42.57
_chemical_formula_sum            'Cs8 Sn42.57 Zn3.43'
_chemical_formula_weight         6340.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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                   12.1239(4)
_cell_length_b                   12.1239(4)
_cell_length_c                   12.1239(4)
_cell_measurement_reflns_used    6214
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.38
_cell_volume                     1782.08(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART APEX II DUO'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0082
_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            19014
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    19.755
_exptl_absorpt_correction_T_max  0.5285
_exptl_absorpt_correction_T_min  0.3385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2671
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00061(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   1.279
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0106
_refine_ls_R_factor_gt           0.0102
_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^)+(0.0042P)^2^+4.8775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0212
_refine_ls_wR_factor_ref         0.0213
_reflns_number_gt                335
_reflns_number_total             342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm402276n_si_002.cif
_cod_data_source_block           Cs8Zn3.43Sn42.57
_cod_original_sg_symbol_H-M      Pm-3n
_cod_database_code               4001829