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_7036314
_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, 3.032(Tl), 4(Cs), 4.968(Na)'
_chemical_formula_sum            'Cs4 Ge68 Na4.97 Tl3.03'
_chemical_formula_weight         6203.02
_chemical_melting_point          1196
_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           'WinCSD program'
_audit_update_record
;
2015-07-08 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                   15.49373(5)
_cell_length_b                   15.49373(5)
_cell_length_c                   15.49373(5)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     3719.36(2)
_computing_cell_refinement       WinCSD
_computing_data_collection       WinGX
_computing_data_reduction        WinCSD
_computing_molecular_graphics    'Atom 6.0'
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295.0
_diffrn_measurement_device_type  'Huber G670'
_diffrn_measurement_method       'Image plate'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            118
_diffrn_reflns_theta_max         50.0
_diffrn_reflns_theta_min         4.0
_exptl_absorpt_coefficient_mu    57.593
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.539
_exptl_crystal_F_000             5392.5
_pd_char_colour                  grey
_pd_char_particle_morphology     powder
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.0878
_pd_proc_ls_prof_wR_factor       0.0657
_pd_spec_mounting                'packed powder pellet'
_pd_spec_size_axial              0.025
_pd_spec_size_equat              0.025
_pd_spec_size_thick              0.025
_refine_ls_goodness_of_fit_all   0.28936(0)
_refine_ls_matrix_type           fullcycle
_refine_ls_R_factor_all          0.0288
_refine_ls_R_I_factor            0.0690
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c5dt02766g2.cif
_cod_data_source_block           Cs8Ge136Na9.94Tl6.06
_cod_depositor_comments
'Adding full bibliography for 7036312--7036315.cif.'
_cod_original_cell_volume        3719.36(4)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Cs4 Ge68 Na4.97 Tl3.03 '
_cod_database_code               7036314