Homoatomic Stella Quadrangula [Tl8]6- in Cs18Tl8O6, Interplay of Spin-Orbit Coupling, and Jahn-Teller Distortion
Ulrich Wedig; Vyacheslav Saltykov; Jürgen Nuss; Martin Jansen; Journal of the American Chemical Society 132 (2010) 12458–12463; doi:10.1021/ja1051022

data_4103012
_publ_contact_author_address
;Max Planck Institute for Solid State Research
Heisenbergstrasse 1
70569 Stuttgart
Germany
;
_publ_contact_author_email       M.Jansen@fkf.mpg.de
_publ_contact_author_fax         +49(0)711-6891502
_publ_contact_author_name        'Martin Jansen'
_publ_contact_author_phone       +49(0)711-6891501
_publ_section_title
;
 Homoatomic Stella Quadrangula [Tl8]6- in Cs18Tl8O6, Interplay of
 Spin-Orbit Coupling, and Jahn-Teller Distortion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12458
_journal_page_last               12463
_journal_paper_doi               10.1021/ja1051022
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'Cs18 O6 Tl8'
_chemical_formula_sum            'Cs18 O6 Tl8'
_chemical_formula_weight         4123.34
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3724(3)
_cell_length_b                   13.3724(3)
_cell_length_c                   13.3724(3)
_cell_measurement_reflns_used    6625
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      3.04
_cell_volume                     2391.27(9)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'Bruker Suite (Bruker AXS)'
_computing_data_reduction        'Bruker Suite (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART APEX II, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18656
_diffrn_reflns_theta_full        34.92
_diffrn_reflns_theta_max         34.92
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    40.366
_exptl_absorpt_correction_T_max  0.1956
_exptl_absorpt_correction_T_min  0.0517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2008/1, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            'silver black metallic'
_exptl_crystal_density_diffrn    5.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         1718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+10.7273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                1570
_reflns_number_total             1718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1051022_si_002.cif
_cod_data_source_block           Cs18Tl8O6
_cod_database_code               4103012