# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_crte2
_database_code_depnum_ccdc_archive 'CCDC 2376663'
loop_
_audit_author_name
_audit_author_address
'Kai D. Roeseler'
;University of Geneva
Switzerland
;
_audit_update_record             
;
2024-08-09 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT097_crte2               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      11.62 eA-3  
RESPONSE: Attempts were made to better the data integration and absorption correction but despite our greatest
efforts, the data quality remains low. However, none of the remaining density is situated in positions
where additionnal atoms could be.
;
_vrf_PLAT971_crte2               
;
PROBLEM: Check Calcd Resid. Dens.  0.56Ang From Te01           10.57 eA-3  
RESPONSE: Attempts were made to better the data integration and absorption correction but despite our greatest
efforts, the data quality remains low. However, none of the remaining density is situated in positions
where additionnal atoms could be.
;
_vrf_PLAT972_crte2               
;
PROBLEM: Check Calcd Resid. Dens.  2.35Ang From Te01           -5.64 eA-3  
RESPONSE: Attempts were made to better the data integration and absorption correction but despite our greatest
efforts, the data quality remains low. However, none of the remaining density is situated in positions
where additionnal atoms could be.
;
# end Validation Reply Form


_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            CrTe2
_chemical_name_systematic        'Chromium Ditelluride'
_chemical_formula_moiety         'Cr Te2'
_chemical_formula_sum            'Cr Te2'
_chemical_formula_weight         307.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr Te2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr Cr 0.3209 0.6236 '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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   3.7823(3)
_cell_length_b                   3.7823(3)
_cell_length_c                   6.0203(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     74.587(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4830
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      40.4320
_cell_measurement_theta_min      3.2640
_shelx_estimated_absorpt_T_max   0.550
_shelx_estimated_absorpt_T_min   0.074
_exptl_absorpt_coefficient_mu    22.658
_exptl_absorpt_correction_T_max  0.52941
_exptl_absorpt_correction_T_min  0.51393
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    6.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0010
0 0 1 0.0284
-1 1 0 0.0918
1 1 -1 0.0962
-1 0 0 0.1285
-1 -2 0 0.1242
3 -5 0 0.1065
4 1 -2 0.0931
-3 5 0 0.0787

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.040
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.0007 -0.9968 -0.0354 -0.1110 0.0139
0.0001 0.0007 0.9968 0.0354 0.1110 -0.0139
-0.9973 0.9971 -0.0005 0.0675 -0.0464 -0.1999
0.9984 0.9960 -0.9957 0.3020 -0.2007 0.1488
-0.9979 0.0002 -0.0008 -0.1350 0.0216 -0.1674
-0.9991 -1.9936 -0.0014 -0.5399 0.1578 -0.1024
2.9908 -4.9851 0.0011 -0.6074 0.2754 0.6647
3.9921 0.9948 -1.9900 0.6715 -0.3766 0.6650
-2.9908 4.9851 -0.0011 0.6074 -0.2754 -0.6647

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5693
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.432
_diffrn_reflns_theta_min         3.384
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  48.00   0.20    3.00    --    0.06  19.00  90.00  415
  2  ω      3.00  34.00   0.20    3.00    --    0.06  31.00-130.16  155
  3  ω     -9.00  48.00   0.20    3.00    --    0.06  26.00 -96.78  285
  4  ω    -35.00  48.00   0.20    3.00    --    0.06  19.00  60.00  415
  5  ω    -34.00  48.00   0.20    3.00    --    0.06  17.00 170.89  410
  6  ω    -35.00  48.00   0.20    3.00    --    0.06  19.00-150.00  415
  7  ω    -35.00  48.00   0.20    3.00    --    0.06  19.00-150.00  415
  8  ω      5.00  31.00   0.20    3.00    --    0.06  33.00 -74.24  130
  9  ω    -35.00  48.00   0.20    3.00    --    0.06  19.00  60.00  415
 10  ω    -35.00  48.00   0.20    3.00    --    0.06  19.00   0.00  415
 11  ω    -35.00  48.00   0.20    3.00    --    0.06  19.00  90.00  415
 12  ω      1.00  29.00   0.20    3.00    --   -4.00  34.00 125.87  140
 13  ω     -1.00  26.00   0.20    3.00    --   -8.00  36.00   7.20  135
 14  ω     -3.00  29.00   0.20    3.00    --   -8.00  34.00 152.14  160
 15  ω     -3.00  29.00   0.20    3.00    --   -8.00  34.00 -88.74  160
 16  ω    -32.00  41.00   0.20    3.00    --   -8.00  21.00 -92.86  365
 17  ω     -5.00  26.00   0.20    3.00    --  -12.00  36.00 105.19  155
 18  ω    -41.00  36.00   0.20    3.00    --  -12.00  19.00 -30.64  385
 19  ω     -7.00  29.00   0.20    3.00    --  -12.00  34.00-162.29  180
 20  ω    -28.00  37.00   0.20    3.00    --  -12.00  24.00   6.51  325
 21  ω    -15.00  38.00   0.20    3.00    --  -12.00  28.00  10.02  265
 22  ω     -6.00  27.00   0.20    3.00    --  -12.00  35.00 -45.78  165
 23  ω     -5.00  26.00   0.20    3.00    --  -12.00  36.00  47.27  155
 24  ω    -32.00  37.00   0.20    3.00    --  -12.00  22.00 104.75  345
 25  ω      4.00  32.00   0.20    3.00    --    0.06  32.00  27.22  140
 26  ω      5.00  31.00   0.20    3.00    --    0.06  33.00 -21.14  130
 27  ω    -21.00  30.00   0.20    3.00    --  -12.00  26.00-124.03  255
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1352735000
_diffrn_orient_matrix_UB_12      0.2030076000
_diffrn_orient_matrix_UB_13      0.0354107000
_diffrn_orient_matrix_UB_21      -0.0217964000
_diffrn_orient_matrix_UB_22      -0.0682997000
_diffrn_orient_matrix_UB_23      0.1113926000
_diffrn_orient_matrix_UB_31      0.1677546000
_diffrn_orient_matrix_UB_32      -0.0326992000
_diffrn_orient_matrix_UB_33      -0.0139829000
_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                202
_reflns_number_total             208
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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         11.618
_refine_diff_density_min         -4.232
_refine_diff_density_rms         1.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.335
_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)+(0.0577P)²+6.7488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1858
_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
Te01 Te 0.666667 0.333333 0.2420(3) 0.0151(4) Uani 1 6 d S T P . .
Cr02 Cr 1.000000 0.000000 0.500000 0.0166(10) Uani 1 12 d S T P . .


_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
Te01 Cr02 2.6799(10) . ?
Te01 Cr02 2.6799(10) 1_455 ?
Te01 Cr02 2.6799(10) 1_565 ?

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
Cr02 Te01 Cr02 89.77(4) . 1_565 ?
Cr02 Te01 Cr02 89.77(4) . 1_455 ?
Cr02 Te01 Cr02 89.77(4) 1_565 1_455 ?
Te01 Cr02 Te01 89.77(4) 1_545 1_655 ?
Te01 Cr02 Te01 89.77(4) . 1_655 ?
Te01 Cr02 Te01 90.23(4) 1_545 7_656 ?
Te01 Cr02 Te01 90.23(4) . 7_656 ?
Te01 Cr02 Te01 180.0 7_756 . ?
Te01 Cr02 Te01 90.23(4) 7_756 1_655 ?
Te01 Cr02 Te01 89.77(4) 7_756 7_766 ?
Te01 Cr02 Te01 90.23(4) 7_766 1_655 ?
Te01 Cr02 Te01 90.23(4) . 7_766 ?
Te01 Cr02 Te01 89.77(4) 7_756 7_656 ?
Te01 Cr02 Te01 90.23(4) 7_756 1_545 ?
Te01 Cr02 Te01 89.77(4) 7_766 7_656 ?
Te01 Cr02 Te01 89.77(4) . 1_545 ?
Te01 Cr02 Te01 180.0 1_655 7_656 ?
Te01 Cr02 Te01 180.0 7_766 1_545 ?

_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 2.419
_oxdiff_exptl_absorpt_empirical_full_min 0.589
_exptl_crystal_preparation       'Magnetic properties'
