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_7226137
_publ_section_title
;
 New Clathrates of Rb7.50(1)Tl0.50(1)Ge46 and K7.62(1)Tl0.38(1)Ge45.34(3)
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA14614G
_journal_year                    2016
_chemical_formula_moiety         'Ge362.72, 3.04(Tl), 60.96(K)'
_chemical_formula_sum            'Ge362.72 K60.96 Tl3.04'
_chemical_formula_weight         29341.95
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_audit_block_doi                 10.5517/cc1k0sr3
_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            1
_cell_length_a                   21.4290(2)
_cell_length_b                   21.4290(2)
_cell_length_c                   21.4290(2)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      1.5
_cell_volume                     9840.24(16)
_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 Huber G670'
_diffrn_measurement_method       step
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_theta_max         50.4
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    38.342
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.951
_exptl_crystal_F_000             13011.5
_pd_char_colour                  black
_pd_char_particle_morphology     powder
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.1801
_pd_proc_ls_prof_wR_expected     0.0246
_pd_proc_ls_prof_wR_factor       0.2178
_pd_spec_mounting                powder
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_diff_density_max         1.7025
_refine_diff_density_min         -1.2347
_refine_ls_goodness_of_fit_all   0.6680(2)
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_all          0.1148
_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        9840.2(3)
_cod_database_code               7226137