Synthesis, Structural Characterization, and Physical Properties of the Type-I ClathratesA8Zn18As28(A= K, Rb, Cs) and Cs8Cd18As28
He, Hua; Zevalkink, Alex; Gibbs, Zachary M.; Snyder, G. Jeffrey; Bobev, Svilen; Chemistry of Materials 24 (2012) 3596–; doi:10.1021/cm3020226

data_4001692
_publ_section_title
;
 Synthesis, Structural Characterization, and Physical Properties of the
 Type-I ClathratesA8Zn18As28(A= K, Rb, Cs) and Cs8Cd18As28
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3596
_journal_paper_doi               10.1021/cm3020226
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'As28.06 Cd17.94 Cs7.26'
_chemical_formula_weight         5083.64
_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                   11.3281(5)
_cell_length_b                   11.3281(5)
_cell_length_c                   11.3281(5)
_cell_measurement_reflns_used    350
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.54
_cell_volume                     1453.69(11)
_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      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13597
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    26.744
_exptl_absorpt_correction_T_max  0.343
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2186
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+6.9309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                315
_reflns_number_total             350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm3020226_si_002.cif
_cod_data_source_block           IV
_cod_database_code               4001692