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_7101558
_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            'Cd4 H40 K10 O20 Sn4 Te17'
_chemical_formula_weight         3844.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_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                   16.1423(19)
_cell_length_b                   16.1423(19)
_cell_length_c                   16.1423(19)
_cell_measurement_temperature    203(2)
_cell_volume                     4206.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7857
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    4.460
_exptl_absorpt_correction_T_max  0.32484
_exptl_absorpt_correction_T_min  0.23666
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic dodecahedron'
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0557P)^2^+15.6472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                727
_reflns_number_total             940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610833d.txt
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum        'H40 Cd4 K10 O20 Sn4 Te17'
_cod_database_code               7101558