#------------------------------------------------------------------------------
#$Date: 2026-06-24 00:18:51 +0100 (Wed, 24 Jun 2026) $
#$Revision: 306628 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721154.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_7721154
loop_
_publ_author_name
'Edirisinghe, Chirantha'
'Jana, Subhendu'
'Gabilondo, Eric'
'Halasyamani, P. Shiv'
'Maggard, Paul'
_publ_section_title
;
 Synthesis of Filled \b-Mn-Type Ternary Tellurides Using a Boron-Tellurium
 Reaction Mixture
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00913A
_journal_year                    2026
_chemical_formula_moiety         'In3 Na Te5'
_chemical_formula_sum            'In3 Na Te5'
_chemical_formula_weight         1005.45
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_audit_creation_date             2026-06-01
_audit_creation_method
;
Olex2 1.5
(compiled 2026.04.07 svn.r39635298 for OlexSys, GUI svn.r7533)
;
_audit_update_record
;
2026-06-02 deposited with the CCDC.	2026-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   15.070(8)
_cell_length_b                   15.070(8)
_cell_length_c                   18.435(12)
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.70
_cell_volume                     3626(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13175
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_min         2.703
_exptl_absorpt_coefficient_mu    17.477
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1153 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.6645.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.526
_exptl_crystal_description       plate
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.000144(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0337
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1954
_reflns_number_total             2010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00913a2.cif
_cod_data_source_block           nain3te5
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7721154
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details   multi-scan
_olex2_refinement_description
;
;
_shelx_res_file
;
TITL CE22R2_0m_a.res in R32
    nain3te5.res
    created by SHELXL-2019/3 at 13:51:43 on 01-Jun-2026
CELL 0.71073 15.07 15.07 18.4346 90 90 120
ZERR 12 0.0076 0.0076 0.012 0 0 0
LATT -3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SYMM +Y,+X,-Z
SFAC In Na Te
UNIT 36 12 60

L.S. 4
PLAN  7 0 0
TEMP 0
CONF
HTAB
MORE -1
fmap 2
acta
OMIT -1 1 1
REM <olex2.extras>
REM <HklSrc "%./nain3te5.hkl">
REM </olex2.extras>

WGHT    0.000000
EXTI    0.000144
FVAR       0.06730
NA1   2    0.740558    1.000000    0.500000    10.50000    0.05203    0.02270 =
         0.04109    0.00359    0.00179    0.01135
NA2   2    0.333333    0.666667    0.666667    10.16667    0.04684    0.04684 =
         0.05179    0.00000    0.00000    0.02342
IN1   1    0.522304    0.745629    0.403698    11.00000    0.01729    0.01901 =
         0.02103   -0.00085   -0.00106    0.00896
IN2   1    0.662061    0.747401    0.585404    11.00000    0.02131    0.02022 =
         0.01740    0.00289    0.00082    0.01124
TE1   3    0.520691    0.802981    0.545937    11.00000    0.02346    0.02628 =
         0.01992   -0.00082    0.00027    0.01643
TE2   3    0.531888    0.564711    0.399681    11.00000    0.01762    0.01739 =
         0.01748    0.00066    0.00072    0.00871
TE3   3    0.834608    0.834608    0.500000    10.50000    0.01911    0.01911 =
         0.02312   -0.00188    0.00188    0.00648
TE4   3    0.666667    0.921096    0.333333    10.50000    0.02223    0.02009 =
         0.02394    0.00279    0.00559    0.01112
TE5   3    0.333333    0.666667    0.331345    10.33333    0.01557    0.01557 =
         0.01728    0.00000    0.00000    0.00778
HKLF 4




REM  CE22R2_0m_a.res in R32
REM wR2 = 0.0337, GooF = S = 1.033, Restrained GooF = 1.033 for all data
REM R1 = 0.0162 for 1954 Fo > 4sig(Fo) and 0.0172 for all 2010 data
REM 58 parameters refined using 0 restraints

END

WGHT      0.0000      0.0000

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  0.566,  deepest hole -0.585,  1-sigma level  0.141
Q1    1   0.4668  0.7715  0.4469  11.00000  0.05    0.57
Q2    1   0.5436  0.7780  0.4523  11.00000  0.05    0.55
Q3    1   0.7175  0.7502  0.5359  11.00000  0.05    0.55
Q4    1   0.5655  0.8476  0.4487  11.00000  0.05    0.53
Q5    1   0.5653  0.8301  0.5045  11.00000  0.05    0.51
Q6    1   0.5314  0.8668  0.4958  11.00000  0.05    0.51
Q7    1   0.9662  0.8547  0.5299  11.00000  0.05    0.51
;
_shelx_res_checksum              93783
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'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'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'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'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.7406(4) 1.000000 0.500000 0.0419(12) Uani 1 2 d S T P . .
Na2 Na 0.333333 0.666667 0.666667 0.048(2) Uani 1 6 d S T P . .
In1 In 0.52230(4) 0.74563(4) 0.40370(3) 0.01916(12) Uani 1 1 d . . . . .
In2 In 0.66206(4) 0.74740(4) 0.58540(2) 0.01926(12) Uani 1 1 d . . . . .
Te1 Te 0.52069(4) 0.80298(4) 0.54594(2) 0.02144(12) Uani 1 1 d . . . . .
Te2 Te 0.53189(3) 0.56471(3) 0.39968(2) 0.01751(11) Uani 1 1 d . . . . .
Te3 Te 0.83461(4) 0.83461(4) 0.500000 0.02181(15) Uani 1 2 d S T P . .
Te4 Te 0.666667 0.92110(4) 0.333333 0.02185(15) Uani 1 2 d S T P . .
Te5 Te 0.333333 0.666667 0.33135(4) 0.01614(16) Uani 1 3 d S T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.052(3) 0.023(2) 0.041(3) 0.004(2) 0.0018(10) 0.0113(12)
Na2 0.047(4) 0.047(4) 0.052(5) 0.000 0.000 0.0234(18)
In1 0.0173(3) 0.0190(3) 0.0210(2) -0.00085(18) -0.00106(18) 0.0090(2)
In2 0.0213(3) 0.0202(3) 0.0174(2) 0.00289(18) 0.00082(18) 0.0112(2)
Te1 0.0235(3) 0.0263(3) 0.0199(2) -0.00082(18) 0.00027(18) 0.0164(2)
Te2 0.0176(2) 0.0174(2) 0.01748(19) 0.00066(16) 0.00072(16) 0.00871(19)
Te3 0.0191(2) 0.0191(2) 0.0231(3) -0.00188(13) 0.00188(13) 0.0065(3)
Te4 0.0222(4) 0.0201(3) 0.0239(3) 0.00279(13) 0.0056(3) 0.01112(18)
Te5 0.0156(2) 0.0156(2) 0.0173(3) 0.000 0.000 0.00778(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
In2 Na1 In2 157.69(16) . 4_676 ?
Te1 Na1 In2 45.726(12) . . ?
Te1 Na1 In2 156.16(15) . 4_676 ?
Te1 Na1 In2 156.16(15) 4_676 . ?
Te1 Na1 In2 45.725(12) 4_676 4_676 ?
Te1 Na1 Te1 111.92(16) . 4_676 ?
Te1 Na1 Te3 86.53(3) . . ?
Te1 Na1 Te3 158.50(11) . 3_675 ?
Te1 Na1 Te3 86.52(3) 4_676 3_675 ?
Te1 Na1 Te3 158.50(11) 4_676 . ?
Te1 Na1 Te4 85.17(7) 4_676 . ?
Te1 Na1 Te4 84.67(7) . . ?
Te1 Na1 Te4 85.17(7) . 8_665 ?
Te1 Na1 Te4 84.67(7) 4_676 8_665 ?
Te3 Na1 In2 44.95(3) 3_675 4_676 ?
Te3 Na1 In2 114.02(13) 3_675 . ?
Te3 Na1 In2 114.02(13) . 4_676 ?
Te3 Na1 In2 44.95(3) . . ?
Te3 Na1 Te3 78.04(11) 3_675 . ?
Te4 Na1 In2 98.55(3) 8_665 4_676 ?
Te4 Na1 In2 84.98(4) 8_665 . ?
Te4 Na1 In2 84.98(4) . 4_676 ?
Te4 Na1 In2 98.55(3) . . ?
Te4 Na1 Te3 108.69(8) . 3_675 ?
Te4 Na1 Te3 85.72(6) 8_665 3_675 ?
Te4 Na1 Te3 108.69(8) 8_665 . ?
Te4 Na1 Te3 85.72(6) . . ?
Te4 Na1 Te4 161.80(18) . 8_665 ?
Te1 Na2 Te1 81.09(4) 3_565 . ?
Te1 Na2 Te1 81.09(4) 2_665 . ?
Te1 Na2 Te1 81.09(4) 12_456 11_556 ?
Te1 Na2 Te1 87.22(5) 2_665 11_556 ?
Te1 Na2 Te1 87.22(5) . 12_456 ?
Te1 Na2 Te1 81.09(4) 10_566 12_456 ?
Te1 Na2 Te1 158.007(18) 10_566 2_665 ?
Te1 Na2 Te1 158.008(18) 3_565 12_456 ?
Te1 Na2 Te1 115.54(3) 3_565 11_556 ?
Te1 Na2 Te1 81.09(4) 10_566 11_556 ?
Te1 Na2 Te1 81.09(4) 2_665 3_565 ?
Te1 Na2 Te1 115.54(3) 2_665 12_456 ?
Te1 Na2 Te1 115.54(3) 10_566 . ?
Te1 Na2 Te1 87.22(5) 10_566 3_565 ?
Te1 Na2 Te1 158.006(18) . 11_556 ?
Te1 In1 Te2 110.00(2) . . ?
Te1 In1 Te4 105.75(3) . . ?
Te1 In1 Te5 114.62(3) . . ?
Te2 In1 Te5 96.294(17) . . ?
Te4 In1 Te2 121.27(2) . . ?
Te4 In1 Te5 109.14(3) . . ?
Te1 In2 Na1 58.33(8) . . ?
Te1 In2 Te2 109.84(2) . 6_556 ?
Te1 In2 Te2 103.97(2) . 9_565 ?
Te2 In2 Na1 158.68(4) 6_556 . ?
Te2 In2 Na1 101.40(3) 9_565 . ?
Te2 In2 Te2 98.74(2) 9_565 6_556 ?
Te3 In2 Na1 61.83(8) . . ?
Te3 In2 Te1 113.26(3) . . ?
Te3 In2 Te2 114.25(4) . 9_565 ?
Te3 In2 Te2 115.35(2) . 6_556 ?
Na1 Te1 Na2 152.32(2) . . ?
In1 Te1 Na1 82.81(2) . . ?
In1 Te1 Na2 124.87(3) . . ?
In2 Te1 Na1 75.94(8) . . ?
In2 Te1 Na2 100.39(3) . . ?
In2 Te1 In1 91.52(3) . . ?
In1 Te2 In2 95.301(19) . 14_654 ?
In1 Te2 In2 95.57(2) . 6_556 ?
In2 Te2 In2 80.90(2) 14_654 6_556 ?
Na1 Te3 Na1 161.96(12) . 2_765 ?
In2 Te3 Na1 120.80(5) 6_556 . ?
In2 Te3 Na1 73.22(5) 6_556 2_765 ?
In2 Te3 Na1 120.80(5) . 2_765 ?
In2 Te3 Na1 73.22(5) . . ?
In2 Te3 In2 89.15(4) 6_556 . ?
Na1 Te4 Na1 157.78(10) . 15_564 ?
In1 Te4 Na1 82.51(5) 17_655 15_564 ?
In1 Te4 Na1 110.32(10) 17_655 . ?
In1 Te4 Na1 110.32(10) . 15_564 ?
In1 Te4 Na1 82.51(5) . . ?
In1 Te4 In1 111.53(3) . 17_655 ?
In1 Te5 In1 99.37(3) 2_665 . ?
In1 Te5 In1 99.37(3) 3_565 . ?
In1 Te5 In1 99.37(3) 2_665 3_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 In2 3.724(2) 4_676 ?
Na1 In2 3.724(2) . ?
Na1 Te1 3.267(3) 4_676 ?
Na1 Te1 3.267(3) . ?
Na1 Te3 3.428(4) 3_675 ?
Na1 Te3 3.428(4) . ?
Na1 Te4 3.282(2) 8_665 ?
Na1 Te4 3.282(2) . ?
Na2 Te1 3.3683(14) 11_556 ?
Na2 Te1 3.3683(14) . ?
Na2 Te1 3.3683(14) 12_456 ?
Na2 Te1 3.3683(14) 2_665 ?
Na2 Te1 3.3682(14) 10_566 ?
Na2 Te1 3.3683(14) 3_565 ?
In1 Te1 2.7648(17) . ?
In1 Te2 2.8024(16) . ?
In1 Te4 2.7668(13) . ?
In1 Te5 2.8136(13) . ?
In2 Te1 2.7485(15) . ?
In2 Te2 2.8304(15) 6_556 ?
In2 Te2 2.8155(18) 9_565 ?
In2 Te3 2.7477(13) . ?