Structure and properties of type-II clathrate Cs8Na16-xTlxGe136.
Zhang, Hui; Li, Wei; Xu, Xuguang; Mu, Gang; Xie, Xiaoming; Huang, Fuqiang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16937–16945; doi:10.1039/c5dt02766g

data_7036312
_publ_section_title
;
 Structure and properties of type-II clathrate Cs8Na16-xTlxGe136.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16937
_journal_page_last               16945
_journal_paper_doi               10.1039/c5dt02766g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Ge68, 2.88(Tl), 4(Cs), 5.12(Na)'
_chemical_formula_sum            'Cs4 Ge68 Na5.12 Tl2.88'
_chemical_formula_weight         6175.44
_chemical_name_systematic        'Cesium Sodium Thallium Germanium'
_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'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-04-30 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5227(10)
_cell_length_b                   15.5227(10)
_cell_length_c                   15.5227(10)
_cell_measurement_reflns_used    10119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.1
_cell_measurement_theta_min      3.4
_cell_volume                     3740.3(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4(Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4(Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4(Rigaku, 2009)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS SPIDER'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56084
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11308
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         34.097
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    18.476
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5371.2
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+24.4551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                707
_reflns_number_total             783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02766g2.cif
_cod_data_source_block           Cs8Ge136Na10.24Tl5.76
_cod_depositor_comments
'Adding full bibliography for 7036312--7036315.cif.'
_cod_original_cell_volume        3740.3(7)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Cs4 Ge68 Na5.12 Tl2.88 '
_cod_database_code               7036312
_shelxl_version_number           2014-3
_shelx_res_checksum              89048