Synthesis and structures of type-I clathrates: Rb6Na2Ge44.89(1), Cs6Na2Zn4Ge42 and Cs6.40(1)Na1.60(1)Ga8Ge38
Zhang, Hui; Mu, Gang; Huang, Fuqiang; Xie, Xiaoming; Journal of Solid State Chemistry 242 (2016) 155–161; doi:10.1016/j.jssc.2016.07.024

data_1561388
_publ_section_title
;
 Synthesis and structures of type-I clathrates: Rb6Na2Ge44.89(1),
 Cs6Na2Zn4Ge42 and Cs6.40(1)Na1.60(1)Ga8Ge38
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              155
_journal_page_last               161
_journal_paper_doi               10.1016/j.jssc.2016.07.024
_journal_volume                  242
_journal_year                    2016
_chemical_formula_moiety         'Ge21 Zn2, 3(Cs), Na '
_chemical_formula_sum            'Cs3 Ge21 Na Zn2'
_chemical_formula_weight         2077.30
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.79501(3)
_cell_length_b                   10.79501(3)
_cell_length_c                   10.79501(3)
_cell_measurement_reflns_used    135
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1.5
_cell_volume                     1257.967(6)
_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      298.0
_diffrn_detector                 'Ge solid state detector'
_diffrn_measurement_device_type  'ImagePlate Huber G670'
_diffrn_measurement_method       .
_diffrn_radiation_monochromator  .
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            135
_diffrn_reflns_theta_max         50.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    62.913
_exptl_crystal_density_diffrn    5.484
_exptl_crystal_F_000             1816.0
_pd_char_colour                  grey
_pd_char_particle_morphology     powder
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.0882
_pd_proc_ls_prof_wR_expected     0.0299
_pd_proc_ls_prof_wR_factor       0.1171
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              .
_pd_spec_shape                   .
_pd_spec_size_axial              0.025
_pd_spec_size_equat              0.025
_pd_spec_size_thick              0.025
_refine_diff_density_max         .
_refine_diff_density_min         .
_refine_ls_abs_structure_details .
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     .
_refine_ls_goodness_of_fit_all   0.39218(1)
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    .
_refine_ls_number_parameters     .
_refine_ls_number_reflns         135
_refine_ls_number_restraints     .
_refine_ls_restrained_S_all      .
_refine_ls_restrained_S_obs      .
_refine_ls_R_factor_all          0.0514
_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            JSSC-2016-242-155.cif
_cod_data_source_block           Cs6Na2Zn4Ge42
_cod_original_cell_volume        1257.967(10)
_cod_original_sg_symbol_Hall     '-P 4n 2 3 '
_cod_original_formula_sum        'Cs3 Ge21 Na Zn2 '
_cod_database_code               1561388