#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016458.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_7016458
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            'O24 Rb4 Te3 V6'
_chemical_formula_weight         1414.32
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.8399(9)
_cell_length_b                   9.8399(9)
_cell_length_c                   43.012(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3606.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            5558
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    13.951
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3804
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.000029(13)
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0206
_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/[σ²(Fo²)+(0.0234P)²+1.0851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                594
_reflns_number_total             718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10538h.txt
_cod_data_source_block           Rb4Te3V6O24
_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_sg_symbol_H-M      R-3c
_cod_database_code               7016458
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 0.017735(13) 0.01201(17) Uani 1 3 d S
Te2 Te 0.6667 0.3333 0.0833 0.0129(2) Uani 1 6 d S
Rb1 Rb 0.0000 0.0000 0.0000 0.0559(5) Uani 1 6 d S
Rb2 Rb 0.06539(7) 0.3333 0.0833 0.0239(2) Uani 1 2 d S
V1 V 0.39010(10) 0.35828(10) 0.03731(2) 0.0153(2) Uani 1 1 d .
O1 O 0.3420(4) 0.5134(4) 0.04287(7) 0.0150(8) Uani 1 1 d .
O2 O 0.5767(4) 0.4245(4) 0.05709(8) 0.0187(8) Uani 1 1 d .
O3 O 0.2481(4) 0.2002(4) 0.05255(9) 0.0243(9) Uani 1 1 d .
O4 O 0.4040(5) 0.3196(4) 0.00084(9) 0.0287(9) 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 0.0060 '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'
Rb Rb -0.9393 2.9676 '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 90.57(14) 3_565 2_665
O1 Te1 O1 90.57(14) 3_565 .
O1 Te1 O1 90.57(14) 2_665 .
O1 Te1 Rb2 40.62(10) 3_565 3_565
O1 Te1 Rb2 52.00(10) 2_665 3_565
O1 Te1 Rb2 101.66(10) . 3_565
O1 Te1 Rb2 101.66(10) 3_565 2_665
O1 Te1 Rb2 40.62(10) 2_665 2_665
O1 Te1 Rb2 52.00(10) . 2_665
Rb2 Te1 Rb2 78.375(11) 3_565 2_665
O1 Te1 Rb2 52.00(10) 3_565 .
O1 Te1 Rb2 101.66(10) 2_665 .
O1 Te1 Rb2 40.62(10) . .
Rb2 Te1 Rb2 78.375(11) 3_565 .
Rb2 Te1 Rb2 78.375(11) 2_665 .
O2 Te2 O2 88.70(15) 18_654 17_554
O2 Te2 O2 88.70(15) 18_654 16_544
O2 Te2 O2 88.70(15) 17_554 16_544
O2 Te2 O2 179.6(2) 18_654 2_655
O2 Te2 O2 91.0(2) 17_554 2_655
O2 Te2 O2 91.6(2) 16_544 2_655
O2 Te2 O2 91.6(2) 18_654 3_665
O2 Te2 O2 179.6(2) 17_554 3_665
O2 Te2 O2 91.0(2) 16_544 3_665
O2 Te2 O2 88.70(15) 2_655 3_665
O2 Te2 O2 91.0(2) 18_654 .
O2 Te2 O2 91.6(2) 17_554 .
O2 Te2 O2 179.6(2) 16_544 .
O2 Te2 O2 88.70(15) 2_655 .
O2 Te2 O2 88.70(15) 3_665 .
O2 Te2 Rb2 90.18(10) 18_654 1_655
O2 Te2 Rb2 134.22(10) 17_554 1_655
O2 Te2 Rb2 45.52(10) 16_544 1_655
O2 Te2 Rb2 90.18(10) 2_655 1_655
O2 Te2 Rb2 45.52(10) 3_665 1_655
O2 Te2 Rb2 134.22(10) . 1_655
O2 Te2 Rb2 134.22(10) 18_654 3
O2 Te2 Rb2 45.52(10) 17_554 3
O2 Te2 Rb2 90.18(10) 16_544 3
O2 Te2 Rb2 45.52(10) 2_655 3
O2 Te2 Rb2 134.22(10) 3_665 3
O2 Te2 Rb2 90.18(10) . 3
Rb2 Te2 Rb2 120.0 1_655 3
O2 Te2 Rb2 45.52(10) 18_654 2_665
O2 Te2 Rb2 90.19(10) 17_554 2_665
O2 Te2 Rb2 134.22(10) 16_544 2_665
O2 Te2 Rb2 134.22(10) 2_655 2_665
O2 Te2 Rb2 90.18(10) 3_665 2_665
O2 Te2 Rb2 45.52(10) . 2_665
Rb2 Te2 Rb2 120.0 1_655 2_665
Rb2 Te2 Rb2 120.0 3 2_665
O3 Rb1 O3 180.00(16) 19 .
O3 Rb1 O3 75.19(10) 19 21
O3 Rb1 O3 104.81(10) . 21
O3 Rb1 O3 75.19(10) 19 20
O3 Rb1 O3 104.81(10) . 20
O3 Rb1 O3 75.19(10) 21 20
O3 Rb1 O3 104.81(10) 19 2
O3 Rb1 O3 75.19(10) . 2
O3 Rb1 O3 104.81(10) 21 2
O3 Rb1 O3 180.00(14) 20 2
O3 Rb1 O3 104.81(10) 19 3
O3 Rb1 O3 75.19(10) . 3
O3 Rb1 O3 180.00(14) 21 3
O3 Rb1 O3 104.81(10) 20 3
O3 Rb1 O3 75.19(10) 2 3
O3 Rb1 O4 135.34(9) 19 .
O3 Rb1 O4 44.66(9) . .
O3 Rb1 O4 70.41(9) 21 .
O3 Rb1 O4 69.21(9) 20 .
O3 Rb1 O4 110.79(9) 2 .
O3 Rb1 O4 109.59(9) 3 .
O3 Rb1 O4 44.66(9) 19 19
O3 Rb1 O4 135.34(9) . 19
O3 Rb1 O4 109.59(9) 21 19
O3 Rb1 O4 110.79(9) 20 19
O3 Rb1 O4 69.21(9) 2 19
O3 Rb1 O4 70.41(9) 3 19
O4 Rb1 O4 180.0(2) . 19
O3 Rb1 O4 110.79(9) 19 21
O3 Rb1 O4 69.21(9) . 21
O3 Rb1 O4 44.66(9) 21 21
O3 Rb1 O4 109.59(9) 20 21
O3 Rb1 O4 70.41(9) 2 21
O3 Rb1 O4 135.34(9) 3 21
O4 Rb1 O4 60.010(2) . 21
O4 Rb1 O4 119.990(2) 19 21
O3 Rb1 O4 69.21(9) 19 3
O3 Rb1 O4 110.79(9) . 3
O3 Rb1 O4 135.34(9) 21 3
O3 Rb1 O4 70.41(9) 20 3
O3 Rb1 O4 109.59(9) 2 3
O3 Rb1 O4 44.66(9) 3 3
O4 Rb1 O4 119.990(2) . 3
O4 Rb1 O4 60.010(2) 19 3
O4 Rb1 O4 180.00(17) 21 3
O3 Rb1 O4 70.41(9) 19 2
O3 Rb1 O4 109.59(9) . 2
O3 Rb1 O4 69.21(9) 21 2
O3 Rb1 O4 135.34(9) 20 2
O3 Rb1 O4 44.66(9) 2 2
O3 Rb1 O4 110.79(9) 3 2
O4 Rb1 O4 119.990(2) . 2
O4 Rb1 O4 60.010(2) 19 2
O4 Rb1 O4 60.010(2) 21 2
O4 Rb1 O4 119.990(2) 3 2
O3 Rb1 O4 109.59(9) 19 20
O3 Rb1 O4 70.41(9) . 20
O3 Rb1 O4 110.79(9) 21 20
O3 Rb1 O4 44.66(9) 20 20
O3 Rb1 O4 135.34(9) 2 20
O3 Rb1 O4 69.21(9) 3 20
O4 Rb1 O4 60.010(2) . 20
O4 Rb1 O4 119.990(2) 19 20
O4 Rb1 O4 119.990(2) 21 20
O4 Rb1 O4 60.010(2) 3 20
O4 Rb1 O4 180.00(12) 2 20
O2 Rb2 O2 55.67(13) 16_444 3_565
O2 Rb2 O1 100.68(9) 16_444 17_554
O2 Rb2 O1 155.77(9) 3_565 17_554
O2 Rb2 O1 155.77(9) 16_444 .
O2 Rb2 O1 100.68(9) 3_565 .
O1 Rb2 O1 103.31(12) 17_554 .
O2 Rb2 O3 130.52(10) 16_444 17_554
O2 Rb2 O3 142.36(9) 3_565 17_554
O1 Rb2 O3 55.33(9) 17_554 17_554
O1 Rb2 O3 63.74(9) . 17_554
O2 Rb2 O3 142.36(9) 16_444 .
O2 Rb2 O3 130.52(10) 3_565 .
O1 Rb2 O3 63.74(9) 17_554 .
O1 Rb2 O3 55.33(9) . .
O3 Rb2 O3 70.81(14) 17_554 .
O2 Rb2 O3 71.82(10) 16_444 18_554
O2 Rb2 O3 66.69(10) 3_565 18_554
O1 Rb2 O3 114.08(9) 17_554 18_554
O1 Rb2 O3 95.08(9) . 18_554
O3 Rb2 O3 80.21(14) 17_554 18_554
O3 Rb2 O3 145.33(4) . 18_554
O2 Rb2 O3 66.69(10) 16_444 2
O2 Rb2 O3 71.81(10) 3_565 2
O1 Rb2 O3 95.08(9) 17_554 2
O1 Rb2 O3 114.08(9) . 2
O3 Rb2 O3 145.33(4) 17_554 2
O3 Rb2 O3 80.21(14) . 2
O3 Rb2 O3 132.82(14) 18_554 2
O2 Rb2 O1 55.29(9) 16_444 16_444
O2 Rb2 O1 105.90(8) 3_565 16_444
O1 Rb2 O1 50.35(11) 17_554 16_444
O1 Rb2 O1 147.71(3) . 16_444
O3 Rb2 O1 102.70(9) 17_554 16_444
O3 Rb2 O1 93.00(9) . 16_444
O3 Rb2 O1 112.01(9) 18_554 16_444
O3 Rb2 O1 59.44(9) 2 16_444
O2 Rb2 O1 105.90(8) 16_444 3_565
O2 Rb2 O1 55.29(9) 3_565 3_565
O1 Rb2 O1 147.71(3) 17_554 3_565
O1 Rb2 O1 50.35(11) . 3_565
O3 Rb2 O1 93.01(9) 17_554 3_565
O3 Rb2 O1 102.70(9) . 3_565
O3 Rb2 O1 59.44(9) 18_554 3_565
O3 Rb2 O1 112.01(9) 2 3_565
O1 Rb2 O1 160.77(11) 16_444 3_565
O2 Rb2 V1 121.20(7) 16_444 17_554
O2 Rb2 V1 165.07(7) 3_565 17_554
O1 Rb2 V1 29.68(6) 17_554 17_554
O1 Rb2 V1 80.07(6) . 17_554
O3 Rb2 V1 25.84(7) 17_554 17_554
O3 Rb2 V1 62.09(7) . 17_554
O3 Rb2 V1 98.38(7) 18_554 17_554
O3 Rb2 V1 121.74(7) 2 17_554
O1 Rb2 V1 78.92(6) 16_444 17_554
O1 Rb2 V1 118.19(6) 3_565 17_554
O2 Rb2 V1 165.06(7) 16_444 .
O2 Rb2 V1 121.20(7) 3_565 .
O1 Rb2 V1 80.07(6) 17_554 .
O1 Rb2 V1 29.68(6) . .
O3 Rb2 V1 62.09(7) 17_554 .
O3 Rb2 V1 25.84(7) . .
O3 Rb2 V1 121.74(7) 18_554 .
O3 Rb2 V1 98.37(7) 2 .
O1 Rb2 V1 118.19(6) 16_444 .
O1 Rb2 V1 78.92(6) 3_565 .
V1 Rb2 V1 65.88(3) 17_554 .
O3 V1 O4 107.2(2) . .
O3 V1 O2 112.65(17) . .
O4 V1 O2 110.13(18) . .
O3 V1 O1 106.87(16) . .
O4 V1 O1 114.01(18) . .
O2 V1 O1 106.02(15) . .
O3 V1 Rb2 54.04(12) . .
O4 V1 Rb2 132.41(15) . .
O2 V1 Rb2 117.45(11) . .
O1 V1 Rb2 53.34(10) . .
O3 V1 Rb2 124.54(14) . 2_665
O4 V1 Rb2 127.85(14) . 2_665
O2 V1 Rb2 46.73(11) . 2_665
O1 V1 Rb2 59.29(10) . 2_665
Rb2 V1 Rb2 87.85(2) . 2_665
O3 V1 Rb1 48.23(13) . .
O4 V1 Rb1 64.40(14) . .
O2 V1 Rb1 148.00(11) . .
O1 V1 Rb1 104.60(11) . .
Rb2 V1 Rb1 74.857(16) . .
Rb2 V1 Rb1 161.80(3) 2_665 .
O3 V1 Rb2 34.65(12) . 3
O4 V1 Rb2 103.65(14) . 3
O2 V1 Rb2 82.67(11) . 3
O1 V1 Rb2 134.52(11) . 3
Rb2 V1 Rb2 82.641(19) . 3
Rb2 V1 Rb2 114.79(3) 2_665 3
Rb1 V1 Rb2 69.220(16) . 3
V1 O1 Te1 136.50(19) . .
V1 O1 Rb2 96.98(13) . .
Te1 O1 Rb2 114.78(13) . .
V1 O1 Rb2 92.44(12) . 2_665
Te1 O1 Rb2 101.28(12) . 2_665
Rb2 O1 Rb2 112.29(10) . 2_665
V1 O2 Te2 136.67(19) . .
V1 O2 Rb2 106.25(13) . 2_665
Te2 O2 Rb2 106.64(14) . 2_665
V1 O3 Rb2 100.12(15) . .
V1 O3 Rb2 127.58(17) . 3
Rb2 O3 Rb2 119.64(12) . 3
V1 O3 Rb1 109.45(17) . .
Rb2 O3 Rb1 98.12(10) . .
Rb2 O3 Rb1 97.89(10) 3 .
V1 O4 Rb1 91.63(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O1 1.891(3) 3_565
Te1 O1 1.891(3) 2_665
Te1 O1 1.891(3) .
Te1 Rb2 4.1259(5) 3_565
Te1 Rb2 4.1259(5) 2_665
Te1 Rb2 4.1259(5) .
Te2 O2 1.912(3) 18_654
Te2 O2 1.912(3) 17_554
Te2 O2 1.912(3) 16_544
Te2 O2 1.912(3) 2_655
Te2 O2 1.912(3) 3_665
Te2 O2 1.912(3) .
Te2 Rb2 3.9234(8) 1_655
Te2 Rb2 3.9234(8) 3
Te2 Rb2 3.9234(8) 2_665
Rb1 O3 3.184(4) 19
Rb1 O3 3.184(4) .
Rb1 O3 3.184(4) 21
Rb1 O3 3.184(4) 20
Rb1 O3 3.184(4) 2
Rb1 O3 3.184(4) 3
Rb1 O4 3.632(4) .
Rb1 O4 3.632(4) 19
Rb1 O4 3.632(4) 21
Rb1 O4 3.632(4) 3
Rb1 O4 3.632(4) 2
Rb1 O4 3.632(4) 20
Rb2 O2 2.922(3) 16_444
Rb2 O2 2.922(3) 3_565
Rb2 O1 2.959(3) 17_554
Rb2 O1 2.959(3) .
Rb2 O3 3.010(4) 17_554
Rb2 O3 3.010(4) .
Rb2 O3 3.021(3) 18_554
Rb2 O3 3.021(3) 2
Rb2 O1 3.315(3) 16_444
Rb2 O1 3.315(3) 3_565
Rb2 V1 3.6610(11) 17_554
Rb2 V1 3.6610(11) .
V1 O3 1.621(4) .
V1 O4 1.636(4) .
V1 O2 1.823(3) .
V1 O1 1.826(3) .
V1 Rb2 3.8525(10) 2_665
V1 Rb2 4.2108(10) 3
O1 Rb2 3.315(3) 2_665
O2 Rb2 2.922(3) 2_665
O3 Rb2 3.021(3) 3
