#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016457
loop_
_publ_author_name
'Zhu, Tianxiang'
'Qin, Jingui'
'Halasyamani, P. Shiv'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0160P)²+20.2751P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Te1 Te 0.3333 0.6667 0.018283(6) 0.01178(10) Uani 1 3 d S
Te2 Te 0.6667 0.3333 0.0833 0.01067(10) Uani 1 6 d S
K1 K 0 0 0 0.0698(8) Uani 1 6 d S
K2 K 0.06414(9) 0.3333 0.0833 0.0284(2) Uani 1 2 d S
V1 V 0.38612(5) 0.35432(5) 0.037388(10) 0.01332(11) Uani 1 1 d .
O1 O 0.3334(2) 0.5077(2) 0.04385(4) 0.0161(3) Uani 1 1 d .
O2 O 0.5770(2) 0.4271(2) 0.05706(4) 0.0168(4) Uani 1 1 d .
O3 O 0.2441(2) 0.1919(2) 0.05259(5) 0.0245(4) Uani 1 1 d .
O4 O 0.4012(3) 0.3196(3) 0.00022(5) 0.0272(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Te1 O1 89.97(7) 3_565 2_665
O1 Te1 O1 89.97(7) 3_565 .
O1 Te1 O1 89.97(7) 2_665 .
O1 Te1 K2 38.63(6) 3_565 3_565
O1 Te1 K2 53.55(6) 2_665 3_565
O1 Te1 K2 101.09(5) . 3_565
O1 Te1 K2 101.09(5) 3_565 2_665
O1 Te1 K2 38.63(5) 2_665 2_665
O1 Te1 K2 53.55(6) . 2_665
K2 Te1 K2 78.525(7) 3_565 2_665
O1 Te1 K2 53.55(6) 3_565 .
O1 Te1 K2 101.09(5) 2_665 .
O1 Te1 K2 38.63(6) . .
K2 Te1 K2 78.525(7) 3_565 .
K2 Te1 K2 78.525(7) 2_665 .
O2 Te2 O2 88.92(8) 18_654 17_554
O2 Te2 O2 88.92(8) 18_654 16_544
O2 Te2 O2 88.92(8) 17_554 16_544
O2 Te2 O2 178.83(11) 18_654 2_655
O2 Te2 O2 90.27(11) 17_554 2_655
O2 Te2 O2 91.91(11) 16_544 2_655
O2 Te2 O2 91.91(11) 18_654 3_665
O2 Te2 O2 178.83(11) 17_554 3_665
O2 Te2 O2 90.27(11) 16_544 3_665
O2 Te2 O2 88.91(8) 2_655 3_665
O2 Te2 O2 90.27(11) 18_654 .
O2 Te2 O2 91.91(11) 17_554 .
O2 Te2 O2 178.83(11) 16_544 .
O2 Te2 O2 88.91(8) 2_655 .
O2 Te2 O2 88.91(8) 3_665 .
O2 Te2 K2 90.58(5) 18_654 1_655
O2 Te2 K2 134.04(5) 17_554 1_655
O2 Te2 K2 45.13(5) 16_544 1_655
O2 Te2 K2 90.59(5) 2_655 1_655
O2 Te2 K2 45.14(5) 3_665 1_655
O2 Te2 K2 134.04(5) . 1_655
O2 Te2 K2 134.05(5) 18_654 3
O2 Te2 K2 45.13(5) 17_554 3
O2 Te2 K2 90.59(5) 16_544 3
O2 Te2 K2 45.14(5) 2_655 3
O2 Te2 K2 134.04(5) 3_665 3
O2 Te2 K2 90.59(5) . 3
K2 Te2 K2 120 1_655 3
O2 Te2 K2 45.14(5) 18_654 2_665
O2 Te2 K2 90.59(5) 17_554 2_665
O2 Te2 K2 134.05(5) 16_544 2_665
O2 Te2 K2 134.04(5) 2_655 2_665
O2 Te2 K2 90.59(5) 3_665 2_665
O2 Te2 K2 45.14(5) . 2_665
K2 Te2 K2 120 1_655 2_665
K2 Te2 K2 120 3 2_665
O3 K1 O3 180.00(5) 19 .
O3 K1 O3 73.82(6) 19 21
O3 K1 O3 106.18(6) . 21
O3 K1 O3 73.82(6) 19 20
O3 K1 O3 106.18(6) . 20
O3 K1 O3 73.82(6) 21 20
O3 K1 O3 106.18(6) 19 2
O3 K1 O3 73.82(6) . 2
O3 K1 O3 106.18(6) 21 2
O3 K1 O3 180.00(5) 20 2
O3 K1 O3 106.18(6) 19 3
O3 K1 O3 73.82(6) . 3
O3 K1 O3 180.00(5) 21 3
O3 K1 O3 106.18(6) 20 3
O3 K1 O3 73.82(6) 2 3
O3 K1 V1 157.00(4) 19 .
O3 K1 V1 23.00(4) . .
O3 K1 V1 84.62(4) 21 .
O3 K1 V1 92.79(4) 20 .
O3 K1 V1 87.21(4) 2 .
O3 K1 V1 95.38(4) 3 .
O3 K1 V1 23.00(4) 19 19
O3 K1 V1 157.00(4) . 19
O3 K1 V1 95.38(4) 21 19
O3 K1 V1 87.21(4) 20 19
O3 K1 V1 92.79(4) 2 19
O3 K1 V1 84.62(4) 3 19
V1 K1 V1 180.000(11) . 19
O3 K1 V1 84.62(4) 19 2
O3 K1 V1 95.38(4) . 2
O3 K1 V1 92.79(4) 21 2
O3 K1 V1 157.00(4) 20 2
O3 K1 V1 23.00(4) 2 2
O3 K1 V1 87.21(4) 3 2
V1 K1 V1 104.709(7) . 2
V1 K1 V1 75.291(7) 19 2
O3 K1 V1 92.79(4) 19 3
O3 K1 V1 87.21(4) . 3
O3 K1 V1 157.00(4) 21 3
O3 K1 V1 84.62(4) 20 3
O3 K1 V1 95.38(4) 2 3
O3 K1 V1 23.00(4) 3 3
V1 K1 V1 104.709(7) . 3
V1 K1 V1 75.291(7) 19 3
V1 K1 V1 104.710(7) 2 3
O3 K1 V1 95.38(4) 19 20
O3 K1 V1 84.62(4) . 20
O3 K1 V1 87.21(4) 21 20
O3 K1 V1 23.00(4) 20 20
O3 K1 V1 157.00(4) 2 20
O3 K1 V1 92.79(4) 3 20
V1 K1 V1 75.291(7) . 20
V1 K1 V1 104.709(7) 19 20
V1 K1 V1 180.000(11) 2 20
V1 K1 V1 75.291(7) 3 20
O3 K1 V1 87.21(4) 19 21
O3 K1 V1 92.79(4) . 21
O3 K1 V1 23.00(4) 21 21
O3 K1 V1 95.38(4) 20 21
O3 K1 V1 84.62(4) 2 21
O3 K1 V1 157.00(4) 3 21
V1 K1 V1 75.291(7) . 21
V1 K1 V1 104.709(7) 19 21
V1 K1 V1 75.291(7) 2 21
V1 K1 V1 180.000(11) 3 21
V1 K1 V1 104.709(7) 20 21
O1 K2 O1 103.33(7) 17_554 .
O1 K2 O2 100.23(5) 17_554 16_444
O1 K2 O2 156.20(5) . 16_444
O1 K2 O2 156.20(5) 17_554 3_565
O1 K2 O2 100.23(5) . 3_565
O2 K2 O2 56.54(7) 16_444 3_565
O1 K2 O3 112.82(5) 17_554 18_554
O1 K2 O3 95.02(5) . 18_554
O2 K2 O3 72.53(5) 16_444 18_554
O2 K2 O3 68.00(6) 3_565 18_554
O1 K2 O3 95.02(5) 17_554 2
O1 K2 O3 112.82(5) . 2
O2 K2 O3 68.00(6) 16_444 2
O2 K2 O3 72.52(5) 3_565 2
O3 K2 O3 134.95(8) 18_554 2
O1 K2 O3 56.19(5) 17_554 17_554
O1 K2 O3 63.47(5) . 17_554
O2 K2 O3 130.17(5) 16_444 17_554
O2 K2 O3 141.19(5) 3_565 17_554
O3 K2 O3 78.18(8) 18_554 17_554
O3 K2 O3 145.52(3) 2 17_554
O1 K2 O3 63.47(5) 17_554 .
O1 K2 O3 56.19(5) . .
O2 K2 O3 141.18(5) 16_444 .
O2 K2 O3 130.17(5) 3_565 .
O3 K2 O3 145.52(3) 18_554 .
O3 K2 O3 78.18(8) 2 .
O3 K2 O3 72.09(8) 17_554 .
O1 K2 O1 50.69(6) 17_554 16_444
O1 K2 O1 146.97(3) . 16_444
O2 K2 O1 55.34(5) 16_444 16_444
O2 K2 O1 106.13(5) 3_565 16_444
O3 K2 O1 113.02(5) 18_554 16_444
O3 K2 O1 58.83(5) 2 16_444
O3 K2 O1 104.21(5) 17_554 16_444
O3 K2 O1 91.24(5) . 16_444
O1 K2 O1 146.97(3) 17_554 3_565
O1 K2 O1 50.69(6) . 3_565
O2 K2 O1 106.13(5) 16_444 3_565
O2 K2 O1 55.34(5) 3_565 3_565
O3 K2 O1 58.83(5) 18_554 3_565
O3 K2 O1 113.02(5) 2 3_565
O3 K2 O1 91.24(5) 17_554 3_565
O3 K2 O1 104.21(5) . 3_565
O1 K2 O1 160.99(7) 16_444 3_565
O1 K2 V1 29.93(4) 17_554 17_554
O1 K2 V1 80.05(4) . 17_554
O2 K2 V1 120.75(4) 16_444 17_554
O2 K2 V1 164.70(4) 3_565 17_554
O3 K2 V1 96.70(4) 18_554 17_554
O3 K2 V1 121.69(4) 2 17_554
O3 K2 V1 26.45(4) 17_554 17_554
O3 K2 V1 62.63(4) . 17_554
O1 K2 V1 79.67(3) 16_444 17_554
O1 K2 V1 117.14(3) 3_565 17_554
O1 K2 V1 80.05(4) 17_554 .
O1 K2 V1 29.93(4) . .
O2 K2 V1 164.70(4) 16_444 .
O2 K2 V1 120.75(4) 3_565 .
O3 K2 V1 121.69(4) 18_554 .
O3 K2 V1 96.70(4) 2 .
O3 K2 V1 62.63(4) 17_554 .
O3 K2 V1 26.45(4) . .
O1 K2 V1 117.14(3) 16_444 .
O1 K2 V1 79.67(3) 3_565 .
V1 K2 V1 66.16(2) 17_554 .
O3 V1 O4 107.84(11) . .
O3 V1 O1 106.51(9) . .
O4 V1 O1 113.84(10) . .
O3 V1 O2 113.37(9) . .
O4 V1 O2 110.28(10) . .
O1 V1 O2 105.06(8) . .
O3 V1 K2 55.71(7) . .
O4 V1 K2 132.58(8) . .
O1 V1 K2 51.27(6) . .
O2 V1 K2 117.04(6) . .
O3 V1 K2 125.13(8) . 2_665
O4 V1 K2 126.62(8) . 2_665
O1 V1 K2 59.92(6) . 2_665
O2 V1 K2 45.16(6) . 2_665
K2 V1 K2 87.589(12) . 2_665
O3 V1 K1 48.63(7) . .
O4 V1 K1 64.75(8) . .
O1 V1 K1 103.97(6) . .
O2 V1 K1 149.64(6) . .
K2 V1 K1 75.644(9) . .
K2 V1 K1 162.243(14) 2_665 .
V1 O1 Te1 133.99(10) . .
V1 O1 K2 98.81(7) . .
Te1 O1 K2 116.90(8) . .
V1 O1 K2 91.69(7) . 2_665
Te1 O1 K2 99.15(7) . 2_665
K2 O1 K2 113.14(5) . 2_665
V1 O2 Te2 134.73(10) . .
V1 O2 K2 107.89(8) . 2_665
Te2 O2 K2 106.59(7) . 2_665
V1 O3 K2 127.85(10) . 3
V1 O3 K2 97.83(9) . .
K2 O3 K2 120.36(7) 3 .
V1 O3 K1 108.37(9) . .
K2 O3 K1 100.18(6) 3 .
K2 O3 K1 98.37(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O1 1.8901(17) 3_565
Te1 O1 1.8901(17) 2_665
Te1 O1 1.8901(17) .
Te1 K2 4.0693(3) 3_565
Te1 K2 4.0693(3) 2_665
Te1 K2 4.0693(3) .
Te2 O2 1.9070(17) 18_654
Te2 O2 1.9070(17) 17_554
Te2 O2 1.9070(17) 16_544
Te2 O2 1.9071(17) 2_655
Te2 O2 1.9071(17) 3_665
Te2 O2 1.9071(17) .
Te2 K2 3.8585(9) 1_655
Te2 K2 3.8585(9) 3
Te2 K2 3.8585(9) 2_665
K1 O3 3.117(2) 19
K1 O3 3.117(2) .
K1 O3 3.117(2) 21
K1 O3 3.117(2) 20
K1 O3 3.117(2) 2
K1 O3 3.117(2) 3
K1 V1 3.9417(5) .
K1 V1 3.9417(5) 19
K1 V1 3.9417(5) 2
K1 V1 3.9417(5) 3
K1 V1 3.9417(5) 20
K1 V1 3.9417(5) 21
K2 O1 2.8486(18) 17_554
K2 O1 2.8486(18) .
K2 O2 2.854(2) 16_444
K2 O2 2.854(2) 3_565
K2 O3 2.927(2) 18_554
K2 O3 2.927(2) 2
K2 O3 3.010(2) 17_554
K2 O3 3.010(2) .
K2 O1 3.3156(18) 16_444
K2 O1 3.3157(18) 3_565
K2 V1 3.6088(8) 17_554
K2 V1 3.6088(8) .
V1 O3 1.623(2) .
V1 O4 1.644(2) .
V1 O1 1.8219(18) .
V1 O2 1.8243(18) .
V1 K2 3.8301(7) 2_665
O1 K2 3.3157(18) 2_665
O2 K2 2.854(2) 2_665
O3 K2 2.927(2) 3
