# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_euga2te4
_database_code_depnum_ccdc_archive 'CCDC 2415584'
loop_
_audit_author_name
_audit_author_address
'Paul A. Maggard'
;Department of Chemistry and Biochemistry, Baylor University
United States of America
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Eu Ga2 Te4'
_chemical_formula_sum            'Eu Ga2 Te4'
_chemical_formula_weight         801.80
_chemical_melting_point          ?
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'
Ga Ga 0.2307 1.6083 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.5596(5)
_cell_length_b                   23.0747(9)
_cell_length_c                   6.7187(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1792.11(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3939
_cell_measurement_temperature    300
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.552
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.4608
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11320
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         3.507
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.979
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                883
_reflns_number_total             1169
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         3.341
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.080
_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/[σ²(Fo²)+(0.0351P)²+1.2444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0639
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.250000 0.12520(2) 0.250000 0.01930(12) Uani 1 2 d S T P . .
Ga1 Ga 0.000000 0.50463(3) 0.25127(8) 0.01405(17) Uani 1 2 d S T P . .
Ga2 Ga 0.000000 0.250000 0.25243(10) 0.0141(2) Uani 1 4 d S T P . .
Ga3 Ga 0.000000 0.250000 0.75240(10) 0.0151(2) Uani 1 4 d S T P . .
Te1 Te 0.17568(4) 0.250000 0.00271(4) 0.01390(13) Uani 1 2 d S T P . .
Te2 Te 0.000000 0.08754(2) 0.01411(4) 0.01369(12) Uani 1 2 d S T P . .
Te3 Te 0.000000 0.16203(2) 0.50221(4) 0.01412(13) Uani 1 2 d S T P . .
Te4 Te 0.32429(4) 0.000000 0.000000 0.01417(13) 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 0.01633(17) 0.01574(17) 0.02581(19) 0.000 -0.00075(9) 0.000
Ga1 0.0167(4) 0.0148(3) 0.0106(3) 0.00076(16) 0.000 0.000
Ga2 0.0164(5) 0.0153(4) 0.0105(4) 0.000 0.000 0.000
Ga3 0.0179(5) 0.0171(4) 0.0104(4) 0.000 0.000 0.000
Te1 0.0128(3) 0.0158(2) 0.0131(2) 0.000 -0.00028(9) 0.000
Te2 0.0155(3) 0.0123(2) 0.01328(19) -0.00106(11) 0.000 0.000
Te3 0.0164(3) 0.0120(2) 0.0140(2) -0.00046(9) 0.000 0.000
Te4 0.0125(3) 0.0164(2) 0.0136(2) -0.00284(10) 0.000 0.000

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.4339(3) . ?
Eu1 Te1 3.4339(3) 13 ?
Eu1 Te2 3.4086(2) . ?
Eu1 Te2 3.4086(2) 14 ?
Eu1 Te3 3.4562(2) . ?
Eu1 Te3 3.4562(2) 14 ?
Eu1 Te4 3.4503(3) 6_545 ?
Eu1 Te4 3.4503(3) . ?
Ga1 Te2 2.6151(7) 10_565 ?
Ga1 Te2 2.6575(7) 2 ?
Ga1 Te4 2.6325(5) 5_455 ?
Ga1 Te4 2.6325(5) 13 ?
Ga2 Te1 2.6341(6) 2 ?
Ga2 Te1 2.6342(6) . ?
Ga2 Te3 2.6337(5) 2 ?
Ga2 Te3 2.6337(5) . ?
Ga3 Te1 2.6367(6) 1_556 ?
Ga3 Te1 2.6367(6) 2_556 ?
Ga3 Te3 2.6355(6) . ?
Ga3 Te3 2.6355(6) 2 ?

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 66.009(10) . 13 ?
Te1 Eu1 Te3 79.734(9) . . ?
Te1 Eu1 Te3 76.454(10) 13 . ?
Te1 Eu1 Te3 76.453(10) . 14 ?
Te1 Eu1 Te3 79.733(9) 13 14 ?
Te1 Eu1 Te4 151.098(10) . 6_545 ?
Te1 Eu1 Te4 121.932(5) 13 6_545 ?
Te1 Eu1 Te4 151.097(10) 13 . ?
Te1 Eu1 Te4 121.932(5) . . ?
Te2 Eu1 Te1 130.610(10) 14 . ?
Te2 Eu1 Te1 77.097(9) 14 13 ?
Te2 Eu1 Te1 77.097(9) . . ?
Te2 Eu1 Te1 130.610(10) . 13 ?
Te2 Eu1 Te2 150.459(15) . 14 ?
Te2 Eu1 Te3 65.276(7) . . ?
Te2 Eu1 Te3 65.277(7) 14 14 ?
Te2 Eu1 Te3 122.932(6) 14 . ?
Te2 Eu1 Te3 122.932(6) . 14 ?
Te2 Eu1 Te4 76.773(10) . . ?
Te2 Eu1 Te4 76.773(10) 14 6_545 ?
Te2 Eu1 Te4 78.573(9) 14 . ?
Te2 Eu1 Te4 78.573(9) . 6_545 ?
Te3 Eu1 Te3 151.528(15) . 14 ?
Te4 Eu1 Te3 76.062(9) . 14 ?
Te4 Eu1 Te3 130.745(10) . . ?
Te4 Eu1 Te3 130.745(10) 6_545 14 ?
Te4 Eu1 Te3 76.061(9) 6_545 . ?
Te4 Eu1 Te4 66.289(8) 6_545 . ?
Te2 Ga1 Te2 100.17(2) 10_565 2 ?
Te2 Ga1 Te4 117.551(16) 10_565 5_455 ?
Te2 Ga1 Te4 117.551(16) 10_565 13 ?
Te4 Ga1 Te2 110.373(17) 5_455 2 ?
Te4 Ga1 Te2 110.373(17) 13 2 ?
Te4 Ga1 Te4 100.99(2) 13 5_455 ?
Te1 Ga2 Te1 100.87(3) 2 . ?
Te3 Ga2 Te1 113.944(6) 2 . ?
Te3 Ga2 Te1 113.944(5) . . ?
Te3 Ga2 Te1 113.945(5) 2 2 ?
Te3 Ga2 Te1 113.944(5) . 2 ?
Te3 Ga2 Te3 100.83(3) 2 . ?
Te1 Ga3 Te1 100.74(3) 1_556 2_556 ?
Te3 Ga3 Te1 114.005(6) . 2_556 ?
Te3 Ga3 Te1 114.006(6) 2 1_556 ?
Te3 Ga3 Te1 114.005(6) . 1_556 ?
Te3 Ga3 Te1 114.006(6) 2 2_556 ?
Te3 Ga3 Te3 100.74(3) 2 . ?
Eu1 Te1 Eu1 113.992(10) . 13 ?
Ga2 Te1 Eu1 83.380(8) . 13 ?
Ga2 Te1 Eu1 83.380(8) . . ?
Ga2 Te1 Ga3 79.19(2) . 1_554 ?
Ga3 Te1 Eu1 120.086(8) 1_554 13 ?
Ga3 Te1 Eu1 120.086(8) 1_554 . ?
Eu1 Te2 Eu1 115.952(10) 14_455 . ?
Ga1 Te2 Eu1 85.713(10) 2 . ?
Ga1 Te2 Eu1 120.233(7) 10 . ?
Ga1 Te2 Eu1 120.233(7) 10 14_455 ?
Ga1 Te2 Eu1 85.712(10) 2 14_455 ?
Ga1 Te2 Ga1 79.83(2) 10 2 ?
Eu1 Te3 Eu1 113.472(9) . 14_455 ?
Ga2 Te3 Eu1 82.942(9) . . ?
Ga2 Te3 Eu1 82.942(9) . 14_455 ?
Ga2 Te3 Ga3 79.21(2) . . ?
Ga3 Te3 Eu1 120.139(8) . . ?
Ga3 Te3 Eu1 120.140(8) . 14_455 ?
Eu1 Te4 Eu1 151.176(14) 6_544 . ?
Ga1 Te4 Eu1 117.845(15) 13 6_544 ?
Ga1 Te4 Eu1 85.240(13) 13 . ?
Ga1 Te4 Eu1 117.844(15) 5_544 . ?
Ga1 Te4 Eu1 85.240(13) 5_544 6_544 ?
Ga1 Te4 Ga1 79.01(2) 13 5_544 ?

_shelx_res_file                  
;
TITL sjb48r1_0ma_a.res in Imma
    euga2te4.res
    created by SHELXL-2019/3 at 14:04:40 on 08-Jan-2025
REM Old TITL SJB48R1_0ma in Ibam
REM SHELXT solution in Imma: R1 0.107, Rweak 0.000, Alpha 0.010
REM <I/s> 0.479 for 81 systematic absences, Orientation a'=c, b'=a, c'=b
REM Formula found by SHELXT: O Ga2 Te5
CELL 0.71073 11.5596 23.0747 6.7187 90 90 90
ZERR 8 0.0005 0.0009 0.0003 0 0 0
LATT 2
SYMM -X,0.5-Y,+Z
SYMM -X,0.5+Y,-Z
SYMM +X,-Y,-Z
SFAC Eu Ga Te
UNIT 8 16 32

L.S. 4 0 0
PLAN  4
TEMP 29.85
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\EuGa2Te4.hkl">
REM </olex2.extras>

WGHT    0.035100    1.244400
FVAR       0.09512
EU1   1    0.250000    0.125199    0.250000    10.50000    0.01633    0.01574 =
         0.02581    0.00000   -0.00075    0.00000
GA1   2    0.000000    0.504634    0.251271    10.50000    0.01674    0.01479 =
         0.01060    0.00076    0.00000    0.00000
GA2   2    0.000000    0.250000    0.252430    10.25000    0.01636    0.01531 =
         0.01050    0.00000    0.00000    0.00000
GA3   2    0.000000    0.250000    0.752400    10.25000    0.01792    0.01710 =
         0.01037    0.00000    0.00000    0.00000
TE1   3    0.175675    0.250000    0.002714    10.50000    0.01276    0.01580 =
         0.01315    0.00000   -0.00028    0.00000
TE2   3    0.000000    0.087538    0.014105    10.50000    0.01553    0.01226 =
         0.01328   -0.00106    0.00000    0.00000
TE3   3    0.000000    0.162032    0.502207    10.50000    0.01636    0.01203 =
         0.01398   -0.00046    0.00000    0.00000
TE4   3    0.324290    0.000000    0.000000    10.50000    0.01252    0.01638 =
         0.01362   -0.00284    0.00000    0.00000
HKLF 4




REM  sjb48r1_0ma_a.res in Imma
REM wR2 = 0.0639, GooF = S = 1.080, Restrained GooF = 1.080 for all data
REM R1 = 0.0212 for 883 Fo > 4sig(Fo) and 0.0270 for all 1169 data
REM 43 parameters refined using 0 restraints

END

WGHT      0.0351      1.2277

REM Highest difference peak  3.341,  deepest hole -0.865,  1-sigma level  0.199
Q1    1   0.2500  0.1225 -0.2500  10.50000  0.05    3.34
Q2    1   0.3360  0.1222  0.2648  11.00000  0.05    0.57
Q3    1   0.2410  0.0000  0.0000  10.50000  0.05    0.54
Q4    1   0.0870  0.1631  0.4967  11.00000  0.05    0.53
;
_shelx_res_checksum              40962
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ov_sjb110_auto
_database_code_depnum_ccdc_archive 'CCDC 2486668'
loop_
_audit_author_name
_audit_author_address
'Prof. Paul A. Maggard'
;Department of Chemistry and Biochemistry, Baylor University
United States of America
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 Sr Te4'
_chemical_formula_sum            'Ga2 Sr Te4'
_chemical_formula_weight         737.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         EuGa2Te4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   8.2190(5)
_cell_length_b                   8.2190(5)
_cell_length_c                   6.7270(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     454.42(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    742
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      32.3870
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1098
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.938
_diffrn_reflns_theta_min         3.506
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  51.00   0.50    3.00    --   14.91   4.00 -26.00   56
  2  ω    -17.00   9.00   0.50    3.00    --   14.91   4.00 -26.00   52
  3  ω    -22.00  29.00   0.50    3.00    --  -13.97 -99.00-180.00  102
  4  ω     19.00  63.00   0.50    3.00    --   14.91-129.00  12.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0652673000
_diffrn_orient_matrix_UB_12      -0.0020450000
_diffrn_orient_matrix_UB_13      0.0690117000
_diffrn_orient_matrix_UB_21      -0.0564363000
_diffrn_orient_matrix_UB_22      -0.0036498000
_diffrn_orient_matrix_UB_23      0.0796278000
_diffrn_orient_matrix_UB_31      0.0010507000
_diffrn_orient_matrix_UB_32      -0.0861669000
_diffrn_orient_matrix_UB_33      -0.0050103000
_diffrn_oxdiff_digest_hkl        
;
43cc69554811acc6aa5efb55dca8a37572446b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                210
_reflns_number_total             235
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_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)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      0.995
_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)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Sr1(0.0625)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sr1 Sr 0.000000 0.000000 0.250000 0.0191(4) Uani 0.5 8 d S T P . .
Ga1 Ga 0.000000 0.500000 0.250000 0.0177(3) Uani 1 8 d S T P . .
Te1 Te 0.17407(3) 0.67407(3) 0.500000 0.01510(19) Uani 1 4 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
Sr1 0.0155(6) 0.0155(6) 0.0262(9) 0.000 0.000 0.000
Ga1 0.0210(4) 0.0210(4) 0.0112(5) 0.000 0.000 0.000
Te1 0.0142(2) 0.0142(2) 0.0169(3) 0.000 0.000 -0.00166(17)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sr1 Sr1 3.3635(2) 17_556 ?
Sr1 Sr1 3.3635(3) 17 ?
Sr1 Te1 3.4715(2) 1_545 ?
Sr1 Te1 3.4715(2) 19_456 ?
Sr1 Te1 3.4715(2) 17_566 ?
Sr1 Te1 3.4715(2) 11_544 ?
Sr1 Te1 3.4715(2) 25 ?
Sr1 Te1 3.4715(2) 3_655 ?
Sr1 Te1 3.4715(2) 9_444 ?
Sr1 Te1 3.4715(2) 27_455 ?
Ga1 Te1 2.6309(3) 27_455 ?
Ga1 Te1 2.6309(3) 17_566 ?
Ga1 Te1 2.6309(3) . ?
Ga1 Te1 2.6309(3) 11_554 ?

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
Sr1 Sr1 Sr1 180.0 17_556 17 ?
Sr1 Sr1 Te1 118.976(2) 17 17_566 ?
Sr1 Sr1 Te1 118.976(2) 17_556 25 ?
Sr1 Sr1 Te1 118.976(2) 17_556 11_544 ?
Sr1 Sr1 Te1 61.024(2) 17 27_455 ?
Sr1 Sr1 Te1 61.024(2) 17 11_544 ?
Sr1 Sr1 Te1 61.024(2) 17_556 1_545 ?
Sr1 Sr1 Te1 61.024(2) 17_556 3_655 ?
Sr1 Sr1 Te1 118.976(2) 17_556 27_455 ?
Sr1 Sr1 Te1 118.976(2) 17 3_655 ?
Sr1 Sr1 Te1 118.976(2) 17 19_456 ?
Sr1 Sr1 Te1 118.976(2) 17_556 9_444 ?
Sr1 Sr1 Te1 61.024(2) 17 25 ?
Sr1 Sr1 Te1 61.024(2) 17 9_444 ?
Sr1 Sr1 Te1 118.976(2) 17 1_545 ?
Sr1 Sr1 Te1 61.024(2) 17_556 17_566 ?
Sr1 Sr1 Te1 61.024(2) 17_556 19_456 ?
Te1 Sr1 Te1 122.048(5) 11_544 27_455 ?
Te1 Sr1 Te1 76.427(2) 27_455 25 ?
Te1 Sr1 Te1 131.325(12) 27_455 1_545 ?
Te1 Sr1 Te1 66.338(7) 3_655 27_455 ?
Te1 Sr1 Te1 78.991(11) 11_544 1_545 ?
Te1 Sr1 Te1 76.427(2) 9_444 27_455 ?
Te1 Sr1 Te1 78.991(11) 3_655 25 ?
Te1 Sr1 Te1 78.991(11) 17_566 27_455 ?
Te1 Sr1 Te1 66.338(6) 9_444 17_566 ?
Te1 Sr1 Te1 66.338(6) 25 1_545 ?
Te1 Sr1 Te1 150.542(13) 9_444 1_545 ?
Te1 Sr1 Te1 76.427(2) 11_544 9_444 ?
Te1 Sr1 Te1 150.542(13) 11_544 3_655 ?
Te1 Sr1 Te1 66.338(7) 11_544 19_456 ?
Te1 Sr1 Te1 150.542(13) 17_566 25 ?
Te1 Sr1 Te1 122.048(5) 3_655 19_456 ?
Te1 Sr1 Te1 131.325(12) 19_456 25 ?
Te1 Sr1 Te1 78.991(11) 9_444 19_456 ?
Te1 Sr1 Te1 131.325(12) 3_655 9_444 ?
Te1 Sr1 Te1 76.427(2) 17_566 19_456 ?
Te1 Sr1 Te1 76.427(2) 3_655 1_545 ?
Te1 Sr1 Te1 150.542(13) 27_455 19_456 ?
Te1 Sr1 Te1 122.048(5) 17_566 1_545 ?
Te1 Sr1 Te1 131.325(12) 11_544 17_566 ?
Te1 Sr1 Te1 76.427(2) 19_456 1_545 ?
Te1 Sr1 Te1 76.427(2) 3_655 17_566 ?
Te1 Sr1 Te1 76.427(2) 11_544 25 ?
Te1 Sr1 Te1 122.048(5) 9_444 25 ?
Te1 Ga1 Te1 100.532(13) 27_455 11_554 ?
Te1 Ga1 Te1 114.117(7) 11_554 . ?
Te1 Ga1 Te1 114.117(7) 27_455 . ?
Te1 Ga1 Te1 114.117(7) 27_455 17_566 ?
Te1 Ga1 Te1 114.117(7) 11_554 17_566 ?
Te1 Ga1 Te1 100.532(13) 17_566 . ?
Sr1 Te1 Sr1 57.952(5) 9 25 ?
Sr1 Te1 Sr1 150.543(13) 17_566 25 ?
Sr1 Te1 Sr1 150.543(13) 9 1_565 ?
Sr1 Te1 Sr1 113.662(6) 17_566 9 ?
Sr1 Te1 Sr1 57.952(5) 17_566 1_565 ?
Sr1 Te1 Sr1 113.662(7) 1_565 25 ?
Ga1 Te1 Sr1 120.344(7) 17_566 1_565 ?
Ga1 Te1 Sr1 120.344(7) 17_566 25 ?
Ga1 Te1 Sr1 83.445(4) . 1_565 ?
Ga1 Te1 Sr1 120.344(7) . 9 ?
Ga1 Te1 Sr1 83.445(4) 17_566 17_566 ?
Ga1 Te1 Sr1 120.344(7) . 17_566 ?
Ga1 Te1 Sr1 83.445(4) . 25 ?
Ga1 Te1 Sr1 83.445(4) 17_566 9 ?
Ga1 Te1 Ga1 79.467(13) . 17_566 ?

_shelx_res_file                  
;
TITL sjb110_auto_a.res in I4/mcm
    ov_sjb110_auto.res
    created by SHELXL-2019/3 at 13:32:26 on 28-Aug-2025
REM Old TITL SJB110_auto in I4/mcm
REM SHELXT solution in I4/mcm: R1 0.058, Rweak 0.001, Alpha 0.002
REM <I/s> 0.970 for 17 systematic absences, Orientation as input
REM Formula found by SHELXT: Ga Eu
CELL 0.71073 8.219 8.219 6.727 90 90 90
ZERR 2 0.0005 0.0005 0.0005 0 0 0
LATT 2
SYMM -X,-Y,+Z
SYMM -Y,+X,+Z
SYMM +Y,-X,+Z
SYMM -X,+Y,0.5-Z
SYMM +X,-Y,0.5-Z
SYMM +Y,+X,0.5-Z
SYMM -Y,-X,0.5-Z
SFAC Ga Sr Te
UNIT 4 2 8

L.S. 10
PLAN  1
TEMP 18
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\SJB110_auto.hkl">
REM </olex2.extras>

WGHT    0.025100
EXTI    0.001183
FVAR       0.29220
SR1   2    0.000000    0.000000    0.250000    10.06250    0.01548    0.01548 =
         0.02622    0.00000    0.00000    0.00000
GA1   1    0.000000    0.500000    0.250000    10.12500    0.02099    0.02099 =
         0.01125    0.00000    0.00000    0.00000
TE1   3    0.174068    0.674068    0.500000    10.25000    0.01422    0.01422 =
         0.01686    0.00000    0.00000   -0.00166
HKLF 4




REM  sjb110_auto_a.res in I4/mcm
REM wR2 = 0.0486, GooF = S = 0.995, Restrained GooF = 0.995 for all data
REM R1 = 0.0226 for 210 Fo > 4sig(Fo) and 0.0271 for all 235 data
REM 10 parameters refined using 0 restraints

END

WGHT      0.0251      0.0000

REM Highest difference peak  0.876,  deepest hole -1.357,  1-sigma level  0.273
Q1    1   0.1788  0.7369  0.5000  10.50000  0.05    0.88
;
_shelx_res_checksum              56223
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.949
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_euin2te4_bruker
_database_code_depnum_ccdc_archive 'CCDC 2415585'
loop_
_audit_author_name
_audit_author_address
'Prof. Paul A. Maggard'
;Department of Chemistry and Biochemistry, Baylor University
United States of America
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Eu In2 Te4'
_chemical_formula_sum            'Eu In2 Te4'
_chemical_formula_weight         892.00
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
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'

_cell_length_a                   7.1392(5)
_cell_length_b                   11.6314(8)
_cell_length_c                   11.6903(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     970.75(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    300
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                729
_reflns_number_total             784
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.144
_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
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.803(4)
 0.197(4)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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 ?

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.803(4)
2 0.197(4)

