Fine-Tuning of Optical Properties with Salts of Discrete or Polymeric, Heterobimetallic Telluride Anions [M4(μ4-Te)(SnTe4)4]10 (M = Mn, Zn, Cd, Hg) and {[Hg4(μ4-Te)(SnTe4)3]6}
Stefanie Dehnen; Andreas Fuchs; Eugen Ruzin; Chemical Communications  (2006) –; doi:10.1039/b610833d

data_7101561
_publ_section_title
;Fine-Tuning of Optical Properties with Salts of Discrete
or Polymeric, Heterobimetallic Telluride Anions [M4(\m4-Te)(SnTe4)4]10
(M = Mn, Zn, Cd, Hg) and {[Hg4(\m4-Te)(SnTe4)3]6}
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b610833d
_journal_year                    2006
_chemical_formula_sum            'Cs6 H8 Hg4 O4 Sn3 Te13'
_chemical_formula_weight         3686.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.880(2)
_cell_length_b                   15.880(2)
_cell_length_c                   17.367(4)
_cell_measurement_temperature    203(2)
_cell_volume                     3793.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2415
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    25.170
_exptl_absorpt_correction_T_max  0.39132
_exptl_absorpt_correction_T_min  0.21489
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             4548
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.049
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1173
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                963
_reflns_number_total             1173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610833d.txt
_cod_original_sg_symbol_H-M      R3m
_cod_original_formula_sum        'H8 Cs6 Hg4 O4 Sn3 Te13'
_cod_database_code               7101561