#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:10:21 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305381 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720282.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_7720282
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         'Ga2 Sr Te4'
_chemical_formula_sum            'Ga2 Sr Te4'
_chemical_formula_weight         737.46
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_audit_creation_date             2025-08-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-09-08 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            2
_cell_length_a                   8.2190(5)
_cell_length_b                   8.2190(5)
_cell_length_c                   6.7270(5)
_cell_measurement_reflns_used    742
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      32.3870
_cell_measurement_theta_min      3.0230
_cell_volume                     454.42(5)
_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)'
_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_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_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_crystal_colour            black
_exptl_crystal_density_diffrn    5.390
_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
_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_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0226
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                210
_reflns_number_total             235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00156d2.cif
_cod_data_source_block           ov_sjb110_auto
_cod_depositor_comments
'Adding full bibliography for 7720281--7720283.cif.'
_cod_original_cell_volume        454.42(6)
_cod_database_code               7720282
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         EuGa2Te4
_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.
;
_diffrn_oxdiff_digest_hkl
;
43cc69554811acc6aa5efb55dca8a37572446b
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: Sr1(0.0625)
;
_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
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'
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)
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'
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 ?
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 ?
