New Clathrates of Rb7.50(1)Tl0.50(1)Ge46 and K7.62(1)Tl0.38(1)Ge45.34(3)
Zhang, Hui; Mu, Gang; Huang, Fu Qiang; Xie, Xiaoming; RSC Adv.  (2016) –; doi:10.1039/C6RA14614G

data_7226138
_publ_section_title
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 New Clathrates of Rb7.50(1)Tl0.50(1)Ge46 and K7.62(1)Tl0.38(1)Ge45.34(3)
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_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA14614G
_journal_year                    2016
_chemical_formula_moiety         'Ge23, Tl0.25(Tl), 3.75(Rb)'
_chemical_formula_sum            'Ge23 Rb3.75 Tl0.25'
_chemical_formula_weight         2041.64
_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'
_audit_block_doi                 10.5517/cc1k0ss4
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2016-08-01 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.81559(7)
_cell_length_b                   10.81559(7)
_cell_length_c                   10.81559(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1265.175(14)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_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  'Image plate'
_diffrn_measurement_method       step
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_theta_max         50.4
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    40.280
_exptl_crystal_density_diffrn    5.359
_exptl_crystal_F_000             1790.0
_pd_char_colour                  black
_pd_char_particle_morphology     powder
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.1604
_pd_proc_ls_prof_wR_expected     0.0253
_pd_proc_ls_prof_wR_factor       0.1510
_pd_spec_mounting                'packed powder pellet'
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_diff_density_max         2.0877
_refine_diff_density_min         -1.5038
_refine_ls_goodness_of_fit_all   0.21319(0)
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_all          0.0933
_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            c6ra14614g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1265.17(3)
_cod_original_sg_symbol_Hall     '-P 4n 2 3 '
_cod_database_code               7226138