Synthesis and structure of A(4)V(6)[Te(2)(4+)Te(6+)]O(24) (A = K, Rb)-two new quaternary mixed-valent tellurium oxides.
Zhu, Tianxiang; Qin, Jingui; Halasyamani, P. Shiv; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8527–8532; doi:10.1039/c1dt10538h

data_7016457
_publ_section_title
;
 Synthesis and structure of A(4)V(6)[Te(2)(4+)Te(6+)]O(24) (A = K,
 Rb)-two new quaternary mixed-valent tellurium oxides.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8527
_journal_page_last               8532
_journal_paper_doi               10.1039/c1dt10538h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'K4 O24 Te3 V6'
_chemical_formula_weight         1228.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.7075(6)
_cell_length_b                   9.7075(6)
_cell_length_c                   42.701(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3484.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            6577
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    6.828
_exptl_absorpt_correction_T_max  0.8214
_exptl_absorpt_correction_T_min  0.7718
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00030(3)
_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   1.215
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+20.2751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                953
_reflns_number_total             982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10538h.txt
_cod_data_source_block           K4Te3V6O24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3484.9(4)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7016457