Cs(Be2Li)Al2Si6O18, a cesium-stuffed host-guest structure, and its structure-property variations with temperature and pressure
Ende, Martin; Gatta, G. Diego; Lotti, Paolo; Grandtner, Alexander; Miletich, Ronald; Journal of Solid State Chemistry 293 (2021) 121841–; doi:10.1016/j.jssc.2020.121841

data_1566190
_publ_section_title
;
 Cs(Be2Li)Al2Si6O18, a cesium-stuffed host-guest structure, and its
 structure-property variations with temperature and pressure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              121841
_journal_paper_doi               10.1016/j.jssc.2020.121841
_journal_volume                  293
_journal_year                    2021
_chemical_formula_moiety         'Al18 Be18 Cs6.62 Li9 Na1.25 O162 Si54'
_chemical_formula_sum            'Al18 Be18 Cs6.62 Li9 Na1.25 O162 Si54'
_chemical_formula_weight         5727.47
_chemical_name_common            'raspberry beryl'
_chemical_name_mineral           pezzottaite
_chemical_name_systematic        pezzottaite
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.658(3)
_cell_length_b                   15.658(3)
_cell_length_c                   27.166(6)
_cell_measurement_pressure       9130000
_cell_measurement_reflns_used    20997
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     5768(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.777
_diffrn_measured_fraction_theta_max 0.617
_diffrn_measurement_device_type  StoeStadiVari
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.777
_diffrn_reflns_Laue_measured_fraction_max 0.617
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20100
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.619
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.386
_diffrn_reflns_theta_min         2.122
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ABSORB-7
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.298
_exptl_crystal_description       'fragment, plate'
_exptl_crystal_F_000             5525.7
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
 Flack Parameter given: Parsons method, refined without racemic twin
;
_refine_ls_abs_structure_Flack   0.24(18)
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0548P)^2^+10.5666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.783
_reflns_Friedel_fraction_max     0.621
_reflns_number_gt                1227
_reflns_number_total             1707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2021-293-121841.cif
_cod_data_source_block           Pezzo_9p13GPa
_cod_original_cell_volume        5768(3)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               1566190
_exptl_absorpt_special_details   'with DAC'