#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:10:21 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305381 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720283.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_7720283
loop_
_publ_author_name
'Jana, Subhendu'
'Chirantha Edirisinghe, E. A.'
'Mongkhonratanachai, Machima'
'Maggard, Paul A.'
_publ_section_title
;
 Crystal growth of metal tellurides from a boron-tellurium mixture:
 MTr₂Te₄ (M = Sr, Eu; Tr = In, Ga).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4574
_journal_page_last               4583
_journal_paper_doi               10.1039/d6dt00156d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Eu In2 Te4'
_chemical_formula_sum            'Eu In2 Te4'
_chemical_formula_weight         892.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_audit_creation_date             2025-01-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-08 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1392(5)
_cell_length_b                   11.6314(8)
_cell_length_c                   11.6903(9)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    300
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      3.34
_cell_volume                     970.75(12)
_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
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6769
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_min         3.348
_exptl_absorpt_coefficient_mu    22.787
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.103
_exptl_crystal_description       rod
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²+11.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                729
_reflns_number_total             784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00156d2.cif
_cod_data_source_block           euin2te4_bruker
_cod_depositor_comments
'Adding full bibliography for 7720281--7720283.cif.'
_cod_database_code               7720283
_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   SADABS
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.803(4)
 0.197(4)
;
_shelx_res_file
;
TITL sjb49_0m_a.res in Cccm
    euin2te4_bruker.res
    created by SHELXL-2019/3 at 19:06:23 on 03-Jan-2025
REM Old TITL SJB49_0m in Cccm
REM SHELXT solution in Cccm: R1 0.062, Rweak 0.001, Alpha 0.008
REM <I/s> 0.280 for 66 systematic absences, Orientation as input
REM Formula found by SHELXT: O Te6 Eu
CELL 0.71073 7.1392 11.6314 11.6903 90 90 90
ZERR 4 0.0005 0.0008 0.0009 0 0 0
LATT 7
SYMM -X,-Y,+Z
SYMM -X,+Y,0.5-Z
SYMM +X,-Y,0.5-Z
SFAC Eu In Te
UNIT 4 8 16

L.S. 4 0 0
PLAN  2
TEMP 29.85
CONF
list 4
MORE -1
fmap 2 53
ACTA
TWIN -1 0 0 0 0 1 0 1 0 2
REM <olex2.extras>
REM <HklSrc "%.\\EuIn2Te4_BRUKER.hkl">
REM </olex2.extras>

WGHT    0.018400   11.570000
BASF   0.19689
FVAR       0.14730
EU1   1    0.000000    0.000000    0.250000    10.25000    0.02699    0.01851 =
         0.01574    0.00000    0.00000    0.00000
IN1   2    0.497227    0.234156    0.500000    10.50000    0.01282    0.02123 =
         0.02015    0.00000    0.00000    0.00172
TE1   3    0.227754    0.066422    0.000000    10.50000    0.01662    0.01431 =
         0.01755    0.00000    0.00000   -0.00181
TE2   3    0.250000    0.250000    0.315199    10.50000    0.01719    0.02066 =
         0.01388    0.00000    0.00000   -0.00357
HKLF 4




REM  sjb49_0m_a.res in Cccm
REM wR2 = 0.0556, GooF = S = 1.144, Restrained GooF = 1.144 for all data
REM R1 = 0.0249 for 729 Fo > 4sig(Fo) and 0.0270 for all 784 data
REM 22 parameters refined using 0 restraints

END

WGHT      0.0186     11.5110

REM Highest difference peak  1.820,  deepest hole -1.934,  1-sigma level  0.264
Q1    1   0.5000  0.0000 -0.2260  10.50000  0.05    1.82
Q2    1   0.2861 -0.0627  0.0000  10.50000  0.05    1.56
;
_shelx_res_checksum              26234
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z-1/2'
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
Eu1 Eu 0.000000 0.000000 0.250000 0.02041(15) Uani 1 4 d S T P . .
In1 In 0.49723(9) 0.23416(6) 0.500000 0.01807(14) Uani 1 2 d S T P . .
Te1 Te 0.22775(8) 0.06642(5) 0.000000 0.01616(14) Uani 1 2 d S T P . .
Te2 Te 0.250000 0.250000 0.31520(5) 0.01724(14) Uani 1 2 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
Eu1 0.0270(3) 0.0185(3) 0.0157(3) 0.000 0.000 0.000
In1 0.0128(2) 0.0212(3) 0.0202(3) 0.000 0.000 0.0017(2)
Te1 0.0166(2) 0.0143(3) 0.0175(3) 0.000 0.000 -0.00181(19)
Te2 0.0172(2) 0.0207(3) 0.0139(3) 0.000 0.000 -0.00357(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
Te1 Eu1 Te1 63.263(17) . 9 ?
Te1 Eu1 Te1 123.450(18) 9 3 ?
Te1 Eu1 Te1 153.99(2) . 3 ?
Te1 Eu1 Te1 123.450(18) . 11_556 ?
Te1 Eu1 Te1 153.98(2) 9 11_556 ?
Te1 Eu1 Te1 63.263(17) 11_556 3 ?
Te1 Eu1 Te2 82.472(12) 11_556 5_445 ?
Te1 Eu1 Te2 75.912(15) 3 3 ?
Te1 Eu1 Te2 82.472(12) . 3 ?
Te1 Eu1 Te2 76.098(16) . 7_545 ?
Te1 Eu1 Te2 75.912(15) 9 5_445 ?
Te1 Eu1 Te2 75.912(15) 11_556 7_545 ?
Te1 Eu1 Te2 76.098(16) 3 5_445 ?
Te1 Eu1 Te2 75.912(15) . . ?
Te1 Eu1 Te2 82.472(12) 9 7_545 ?
Te1 Eu1 Te2 127.929(11) 9 . ?
Te1 Eu1 Te2 127.929(11) 3 7_545 ?
Te1 Eu1 Te2 76.099(16) 11_556 . ?
Te1 Eu1 Te2 127.929(11) 11_556 3 ?
Te1 Eu1 Te2 82.472(12) 3 . ?
Te1 Eu1 Te2 127.929(11) . 5_445 ?
Te1 Eu1 Te2 76.098(16) 9 3 ?
Te2 Eu1 Te2 118.602(6) . 7_545 ?
Te2 Eu1 Te2 154.81(2) . 5_445 ?
Te2 Eu1 Te2 118.602(6) 5_445 3 ?
Te2 Eu1 Te2 67.439(8) 5_445 7_545 ?
Te2 Eu1 Te2 67.439(8) . 3 ?
Te2 Eu1 Te2 154.81(2) 7_545 3 ?
Te1 In1 Te1 99.46(3) 3_655 15_556 ?
Te1 In1 Te2 119.622(18) 3_655 13_556 ?
Te1 In1 Te2 119.622(19) 3_655 . ?
Te2 In1 Te1 108.15(2) 13_556 15_556 ?
Te2 In1 Te1 108.15(2) . 15_556 ?
Te2 In1 Te2 101.20(3) 13_556 . ?
Eu1 Te1 Eu1 116.737(17) 9 . ?
In1 Te1 Eu1 119.648(10) 3_655 9 ?
In1 Te1 Eu1 84.805(14) 15_455 . ?
In1 Te1 Eu1 84.805(14) 15_455 9 ?
In1 Te1 Eu1 119.648(10) 3_655 . ?
In1 Te1 In1 80.54(3) 3_655 15_455 ?
Eu1 Te2 Eu1 154.81(2) . 5 ?
In1 Te2 Eu1 115.845(17) . . ?
In1 Te2 Eu1 84.318(15) . 5 ?
In1 Te2 Eu1 115.846(17) 13_556 5 ?
In1 Te2 Eu1 84.318(15) 13_556 . ?
In1 Te2 In1 78.80(3) . 13_556 ?
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
Eu1 Te1 3.4325(4) . ?
Eu1 Te1 3.4325(4) 11_556 ?
Eu1 Te1 3.4325(4) 9 ?
Eu1 Te1 3.4325(4) 3 ?
Eu1 Te2 3.4960(2) . ?
Eu1 Te2 3.4960(2) 3 ?
Eu1 Te2 3.4960(2) 7_545 ?
Eu1 Te2 3.4960(2) 5_445 ?
In1 Te1 2.7679(9) 3_655 ?
In1 Te1 2.8441(9) 15_556 ?
In1 Te2 2.7958(6) . ?
In1 Te2 2.7958(7) 13_556 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.803(4)
2 0.197(4)
