# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_secl3gacl4
_database_code_depnum_ccdc_archive 'CCDC 2216148'
loop_
_audit_author_name
_audit_author_address
'Maxime Andre Bonnin'
;Karlsruher Institute of Technology
Germany
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;


#============================================================================== 

_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Se, Cl4 Ga'
_chemical_formula_sum            'Cl7 Ga Se'
_chemical_formula_weight         396.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.3799(18)
_cell_length_b                   8.264(3)
_cell_length_c                   9.849(3)
_cell_angle_alpha                86.10(3)
_cell_angle_beta                 77.57(3)
_cell_angle_gamma                83.30(2)
_cell_volume                     503.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2429
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.09
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.468
_exptl_absorpt_coefficient_mu    8.131
_exptl_absorpt_correction_T_max  0.1444
_exptl_absorpt_correction_T_min  0.0717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 4 0.0330
4 0 1 0.0970
1 -5 -6 0.0700
-4 0 -1 0.0480
3 -1 8 0.0140
0 -3 4 0.0160
-2 2 -7 0.0590
1 5 -5 0.0780
2 -2 7 0.0050

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4432
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 368 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    0.702
_reflns_Friedel_fraction_max     0.702
_reflns_number_gt                2133
_reflns_number_total             2997
_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       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0076(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      0.828
_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)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.01(3)
 -0.01(3)
;
_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
Se01 Se 0.7315(3) 0.0262(2) 0.74389(17) 0.0349(5) Uani 1 1 d . . . . .
Se02 Se 0.5168(2) 0.58489(19) 0.26854(16) 0.0333(5) Uani 1 1 d . . . . .
Ga03 Ga 0.1902(3) 0.4238(2) 0.69828(17) 0.0326(5) Uani 1 1 d . . . . .
Ga04 Ga 0.9401(3) 0.9869(2) 0.25803(17) 0.0323(5) Uani 1 1 d . . . . .
Cl05 Cl 0.3956(7) 0.2111(5) 0.6091(4) 0.0446(11) Uani 1 1 d . . . . .
Cl06 Cl 1.1456(7) 0.7763(5) 0.1631(5) 0.0450(10) Uani 1 1 d . . . . .
Cl07 Cl 0.2758(8) 0.5063(6) 0.8780(5) 0.0511(12) Uani 1 1 d . . . . .
Cl08 Cl 0.6054(7) 0.9323(5) 0.3013(5) 0.0479(11) Uani 1 1 d . . . . .
Cl09 Cl 1.0227(8) 1.0443(6) 0.4505(5) 0.0509(12) Uani 1 1 d . . . . .
Cl0A Cl -0.1456(7) 0.3710(6) 0.7458(5) 0.0532(12) Uani 1 1 d . . . . .
Cl0B Cl 0.7089(8) 0.5948(6) 0.0639(5) 0.0526(12) Uani 1 1 d . . . . .
Cl0C Cl 0.3767(9) 0.3687(6) 0.2518(5) 0.0531(12) Uani 1 1 d . . . . .
Cl0D Cl 0.9893(9) 1.1912(5) 0.1117(5) 0.0548(12) Uani 1 1 d . . . . .
Cl0E Cl 0.7599(8) 0.4906(6) 0.3780(5) 0.0531(12) Uani 1 1 d . . . . .
Cl0F Cl 0.2091(9) 0.6245(6) 0.5401(5) 0.0565(13) Uani 1 1 d . . . . .
Cl0G Cl 1.0032(8) -0.0841(6) 0.8197(5) 0.0580(13) Uani 1 1 d . . . . .
Cl0H Cl 0.5169(9) 0.0695(7) 0.9367(5) 0.0617(14) Uani 1 1 d . . . . .
Cl0I Cl 0.6143(9) -0.1885(6) 0.6982(6) 0.0640(16) Uani 1 1 d . . . . .

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
Se01 0.0342(11) 0.0364(11) 0.0333(9) -0.0026(7) -0.0050(8) -0.0043(9)
Se02 0.0337(11) 0.0379(12) 0.0297(9) -0.0028(7) -0.0074(8) -0.0069(9)
Ga03 0.0326(11) 0.0343(12) 0.0311(10) -0.0053(8) -0.0056(8) -0.0039(9)
Ga04 0.0319(11) 0.0345(12) 0.0314(9) -0.0069(8) -0.0055(8) -0.0058(9)
Cl05 0.045(3) 0.044(2) 0.046(2) -0.0116(19) -0.013(2) 0.008(2)
Cl06 0.041(2) 0.046(2) 0.048(2) -0.0139(19) -0.0129(19) 0.0068(19)
Cl07 0.056(3) 0.056(3) 0.046(2) -0.016(2) -0.016(2) -0.007(2)
Cl08 0.034(2) 0.045(3) 0.066(3) -0.016(2) -0.009(2) -0.007(2)
Cl09 0.050(3) 0.071(3) 0.035(2) -0.017(2) -0.010(2) -0.010(2)
Cl0A 0.032(2) 0.053(3) 0.076(3) -0.015(2) -0.009(2) -0.009(2)
Cl0B 0.052(3) 0.068(3) 0.033(2) -0.007(2) 0.003(2) -0.007(2)
Cl0C 0.059(3) 0.040(3) 0.064(3) -0.012(2) -0.012(2) -0.016(2)
Cl0D 0.071(3) 0.043(3) 0.045(2) 0.0035(19) -0.001(2) -0.009(2)
Cl0E 0.043(3) 0.068(3) 0.050(3) 0.001(2) -0.019(2) 0.002(2)
Cl0F 0.073(3) 0.043(2) 0.041(2) 0.0037(19) 0.006(2) 0.010(2)
Cl0G 0.050(3) 0.068(3) 0.058(3) -0.004(2) -0.021(2) 0.009(2)
Cl0H 0.061(3) 0.076(3) 0.038(3) 0.000(2) 0.008(2) -0.002(3)
Cl0I 0.063(4) 0.042(3) 0.091(4) -0.011(3) -0.015(3) -0.018(3)

_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
Se01 Cl0G 2.118(5) . ?
Se01 Cl0H 2.114(5) . ?
Se01 Cl0I 2.114(6) . ?
Se02 Cl0B 2.124(5) . ?
Se02 Cl0C 2.120(5) . ?
Se02 Cl0E 2.121(5) . ?
Ga03 Cl05 2.180(4) . ?
Ga03 Cl07 2.137(5) . ?
Ga03 Cl0A 2.181(5) . ?
Ga03 Cl0F 2.193(5) . ?
Ga04 Cl06 2.187(4) . ?
Ga04 Cl08 2.180(5) . ?
Ga04 Cl09 2.169(5) . ?
Ga04 Cl0D 2.150(5) . ?

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
Cl0H Se01 Cl0G 98.7(2) . . ?
Cl0H Se01 Cl0I 98.1(2) . . ?
Cl0I Se01 Cl0G 98.3(2) . . ?
Cl0C Se02 Cl0B 97.5(2) . . ?
Cl0C Se02 Cl0E 100.2(2) . . ?
Cl0E Se02 Cl0B 99.1(2) . . ?
Cl05 Ga03 Cl0A 109.31(19) . . ?
Cl05 Ga03 Cl0F 108.72(18) . . ?
Cl07 Ga03 Cl05 114.09(19) . . ?
Cl07 Ga03 Cl0A 110.5(2) . . ?
Cl07 Ga03 Cl0F 108.1(2) . . ?
Cl0A Ga03 Cl0F 105.8(2) . . ?
Cl08 Ga04 Cl06 108.60(18) . . ?
Cl09 Ga04 Cl06 111.87(18) . . ?
Cl09 Ga04 Cl08 109.06(19) . . ?
Cl0D Ga04 Cl06 107.21(19) . . ?
Cl0D Ga04 Cl08 111.3(2) . . ?
Cl0D Ga04 Cl09 108.9(2) . . ?

_shelx_res_file                  
;
TITL mba232_a.res in P1
    secl3gacl4.res
    created by SHELXL-2018/3 at 14:14:53 on 28-Oct-2022
REM Old TITL
REM SHELXT solution in P1: R1 0.093, Rweak 0.017, Alpha 0.000
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Flack x = 0.135 ( 0.036 ) from 775 Parsons' quotients
REM Formula found by SHELXT: Se2 Cl7
CELL 0.71073 6.3799 8.264 9.8493 86.103 77.574 83.3
ZERR 2 0.0018 0.0026 0.0034 0.027 0.025 0.024
LATT -1
SFAC Cl Ga Se
UNIT 14 2 2

L.S. 50
PLAN  14
SIZE 0.07 0.09 0.11
TEMP -73.15
CONF
list 4
MORE -1
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 0 50
OMIT -6 -6 -2
REM <olex2.extras>
REM <HklSrc "%.\\MBA232.hkl">
REM </olex2.extras>

WGHT    0.051000
EXTI    0.007601
BASF  -0.00799
FVAR       0.59849
SE01  3    0.731501    0.026152    0.743894    11.00000    0.03424    0.03639 =
         0.03334   -0.00258   -0.00497   -0.00435
SE02  3    0.516819    0.584891    0.268540    11.00000    0.03371    0.03786 =
         0.02966   -0.00281   -0.00742   -0.00688
GA03  2    0.190175    0.423755    0.698282    11.00000    0.03262    0.03433 =
         0.03107   -0.00526   -0.00557   -0.00389
GA04  2    0.940089    0.986892    0.258035    11.00000    0.03192    0.03450 =
         0.03135   -0.00690   -0.00549   -0.00581
CL05  1    0.395611    0.211105    0.609110    11.00000    0.04457    0.04368 =
         0.04552   -0.01158   -0.01308    0.00788
CL06  1    1.145614    0.776267    0.163062    11.00000    0.04091    0.04618 =
         0.04837   -0.01385   -0.01287    0.00676
CL07  1    0.275800    0.506312    0.878011    11.00000    0.05628    0.05623 =
         0.04552   -0.01562   -0.01594   -0.00741
CL08  1    0.605397    0.932317    0.301323    11.00000    0.03425    0.04541 =
         0.06590   -0.01555   -0.00905   -0.00704
CL09  1    1.022723    1.044331    0.450458    11.00000    0.04953    0.07149 =
         0.03514   -0.01685   -0.00990   -0.00994
CL0A  1   -0.145593    0.370967    0.745781    11.00000    0.03246    0.05339 =
         0.07550   -0.01478   -0.00903   -0.00864
CL0B  1    0.708898    0.594781    0.063863    11.00000    0.05242    0.06784 =
         0.03306   -0.00722    0.00287   -0.00739
CL0C  1    0.376735    0.368718    0.251799    11.00000    0.05919    0.04009 =
         0.06390   -0.01214   -0.01234   -0.01598
CL0D  1    0.989252    1.191190    0.111748    11.00000    0.07144    0.04272 =
         0.04501    0.00345   -0.00104   -0.00856
CL0E  1    0.759875    0.490642    0.378033    11.00000    0.04301    0.06771 =
         0.05022    0.00124   -0.01880    0.00214
CL0F  1    0.209138    0.624460    0.540102    11.00000    0.07294    0.04279 =
         0.04103    0.00372    0.00634    0.00960
CL0G  1    1.003163   -0.084128    0.819680    11.00000    0.04958    0.06784 =
         0.05752   -0.00362   -0.02116    0.00861
CL0H  1    0.516857    0.069540    0.936701    11.00000    0.06141    0.07554 =
         0.03829    0.00044    0.00772   -0.00211
CL0I  1    0.614279   -0.188457    0.698242    11.00000    0.06254    0.04189 =
         0.09123   -0.01122   -0.01505   -0.01816
HKLF 4




REM  mba232_a.res in P1
REM wR2 = 0.091621, GooF = S = 0.82843, Restrained GooF = 0.82800 for all data
REM R1 = 0.040310 for 2133 Fo > 4sig(Fo) and 0.053100 for all 2997 data
REM 165 parameters refined using 3 restraints

END

WGHT      0.0508      0.0000

REM Highest difference peak  0.739,  deepest hole -0.797,  1-sigma level  0.132
Q1    1   0.6016  0.4395  0.2848  11.00000  0.05    0.74
Q2    1   0.8480  1.1331  0.2445  11.00000  0.05    0.72
Q3    1   0.8318 -0.1237  0.7544  11.00000  0.05    0.67
Q4    1   0.6512  0.1458  0.7353  11.00000  0.05    0.67
Q5    1   0.6766  0.6216  0.3564  11.00000  0.05    0.58
Q6    1   0.8992  0.0673  0.8211  11.00000  0.05    0.57
Q7    1   0.2728  0.2985  0.7014  11.00000  0.05    0.57
Q8    1   0.4423  0.7160  0.2554  11.00000  0.05    0.54
Q9    1   0.7851  1.1009  0.2814  11.00000  0.05    0.53
Q10   1   0.3812  0.5286  0.1918  11.00000  0.05    0.53
Q11   1   1.0456  0.8548  0.2621  11.00000  0.05    0.53
Q12   1   0.1100  0.5618  0.6801  11.00000  0.05    0.50
Q13   1   0.9143  1.3427  0.1015  11.00000  0.05    0.49
Q14   1   0.5789 -0.0249  0.6626  11.00000  0.05    0.48
;
_shelx_res_checksum              50711
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.01(3)
2 -0.01(3)

####################################################################### 
# 
# 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_tecl3gacl4
_database_code_depnum_ccdc_archive 'CCDC 2216149'
loop_
_audit_author_name
_audit_author_address
'Maxime Andre Bonnin'
;Karlsruher Institute of Technology
Germany
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;


#============================================================================== 

_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl3 Te), 2(Cl4 Ga)'
_chemical_formula_sum            'Cl14 Ga2 Te2'
_chemical_formula_weight         890.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.5211(10)
_cell_length_b                   8.3667(13)
_cell_length_c                   9.9410(17)
_cell_angle_alpha                86.135(13)
_cell_angle_beta                 77.286(13)
_cell_angle_gamma                82.341(13)
_cell_volume                     523.96(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12589
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.06
_shelx_estimated_absorpt_T_max   0.575
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    7.064
_exptl_absorpt_correction_T_max  0.1484
_exptl_absorpt_correction_T_min  0.0394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8716
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.102
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 893 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.729
_reflns_d_resolution_low         9.690
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.920
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                3239
_reflns_number_total             3559
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
?
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.000
_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)+(0.0892P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.04(3)
 -0.04(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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 0.92363(9) 0.03650(8) 0.73140(7) 0.0269(3) Uani 1 1 d . . . . .
Te02 Te 0.67605(9) 0.60950(8) 0.27649(7) 0.0268(3) Uani 1 1 d . . . . .
Ga03 Ga 0.3700(2) 0.41934(18) 0.70635(15) 0.0271(4) Uani 1 1 d . . . . .
Ga04 Ga 0.12465(19) 0.99238(17) 0.25162(14) 0.0267(4) Uani 1 1 d . . . . .
Cl05 Cl 0.5663(6) 0.2087(4) 0.6076(4) 0.0375(8) Uani 1 1 d . . . . .
Cl06 Cl 0.4709(6) 0.4945(5) 0.8785(4) 0.0431(9) Uani 1 1 d . . . . .
Cl07 Cl 0.3170(5) 0.7798(5) 0.1519(4) 0.0379(8) Uani 1 1 d . . . . .
Cl08 Cl 0.3736(7) 0.6179(5) 0.5499(5) 0.0458(10) Uani 1 1 d . . . . .
Cl09 Cl 0.0404(5) 0.3688(5) 0.7603(5) 0.0440(9) Uani 1 1 d . . . . .
Cl0A Cl 0.8839(6) 0.6151(5) 0.0589(4) 0.0430(9) Uani 1 1 d . . . . .
Cl0B Cl 0.2278(6) 1.0278(6) 0.4417(4) 0.0420(9) Uani 1 1 d . . . . .
Cl0C Cl -0.2061(5) 0.9445(5) 0.3088(4) 0.0400(8) Uani 1 1 d . . . . .
Cl0D Cl 0.7012(7) 0.0736(6) 0.9415(4) 0.0466(10) Uani 1 1 d . . . . .
Cl0E Cl 1.2049(6) -0.0855(5) 0.8179(4) 0.0446(9) Uani 1 1 d . . . . .
Cl0F Cl 0.8050(6) -0.1980(5) 0.6944(5) 0.0483(10) Uani 1 1 d . . . . .
Cl0G Cl 0.5509(6) 0.3747(5) 0.2495(4) 0.0439(9) Uani 1 1 d . . . . .
Cl0H Cl 0.9383(6) 0.4976(6) 0.3863(4) 0.0466(9) Uani 1 1 d . . . . .
Cl0I Cl 0.1618(7) 1.1975(5) 0.1132(4) 0.0442(9) Uani 1 1 d . . . . .

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
Te01 0.0252(6) 0.0260(6) 0.0278(6) -0.0004(4) -0.0029(4) -0.0016(4)
Te02 0.0268(6) 0.0277(6) 0.0260(6) -0.0002(4) -0.0056(4) -0.0047(4)
Ga03 0.0256(8) 0.0267(9) 0.0280(8) -0.0024(7) -0.0039(6) -0.0019(6)
Ga04 0.0249(8) 0.0265(9) 0.0277(8) -0.0028(7) -0.0032(6) -0.0027(6)
Cl05 0.0395(19) 0.0338(19) 0.0384(19) -0.0099(15) -0.0117(15) 0.0084(14)
Cl06 0.048(2) 0.046(2) 0.040(2) -0.0092(17) -0.0160(17) -0.0069(16)
Cl07 0.0357(17) 0.0361(18) 0.0410(19) -0.0114(15) -0.0109(15) 0.0087(14)
Cl08 0.055(2) 0.034(2) 0.036(2) 0.0049(16) 0.0057(16) 0.0079(17)
Cl09 0.0276(16) 0.037(2) 0.066(3) -0.0087(18) -0.0036(16) -0.0055(14)
Cl0A 0.0401(17) 0.053(2) 0.0313(19) -0.0030(16) 0.0033(14) -0.0067(16)
Cl0B 0.0378(19) 0.060(3) 0.0298(18) -0.0065(17) -0.0062(15) -0.0115(17)
Cl0C 0.0257(15) 0.0369(19) 0.055(2) -0.0097(17) -0.0009(14) -0.0053(14)
Cl0D 0.046(2) 0.052(2) 0.032(2) -0.0002(17) 0.0081(16) 0.0007(17)
Cl0E 0.0380(17) 0.048(2) 0.048(2) -0.0037(18) -0.0168(16) 0.0079(15)
Cl0F 0.048(2) 0.034(2) 0.066(3) -0.0077(18) -0.013(2) -0.0093(16)
Cl0G 0.052(2) 0.035(2) 0.048(2) -0.0056(17) -0.0110(18) -0.0125(17)
Cl0H 0.0392(17) 0.054(2) 0.049(2) 0.0028(18) -0.0203(17) 0.0012(16)
Cl0I 0.053(2) 0.034(2) 0.040(2) 0.0074(16) -0.0017(16) -0.0064(16)

_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 Cl0D 2.279(4) . ?
Te01 Cl0E 2.286(4) . ?
Te01 Cl0F 2.283(4) . ?
Te02 Cl0A 2.287(4) . ?
Te02 Cl0G 2.279(4) . ?
Te02 Cl0H 2.292(4) . ?
Ga03 Cl05 2.188(4) . ?
Ga03 Cl06 2.124(4) . ?
Ga03 Cl08 2.197(5) . ?
Ga03 Cl09 2.189(4) . ?
Ga04 Cl07 2.195(4) . ?
Ga04 Cl0B 2.190(4) . ?
Ga04 Cl0C 2.190(4) . ?
Ga04 Cl0I 2.132(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
Cl0D Te01 Cl0E 95.13(15) . . ?
Cl0D Te01 Cl0F 94.74(17) . . ?
Cl0F Te01 Cl0E 95.39(15) . . ?
Cl0A Te02 Cl0H 96.52(15) . . ?
Cl0G Te02 Cl0A 94.22(16) . . ?
Cl0G Te02 Cl0H 96.83(16) . . ?
Cl05 Ga03 Cl08 107.70(17) . . ?
Cl05 Ga03 Cl09 108.51(16) . . ?
Cl06 Ga03 Cl05 114.12(16) . . ?
Cl06 Ga03 Cl08 109.3(2) . . ?
Cl06 Ga03 Cl09 111.96(17) . . ?
Cl09 Ga03 Cl08 104.72(18) . . ?
Cl0B Ga04 Cl07 108.65(17) . . ?
Cl0C Ga04 Cl07 108.52(15) . . ?
Cl0C Ga04 Cl0B 107.85(17) . . ?
Cl0I Ga04 Cl07 109.20(17) . . ?
Cl0I Ga04 Cl0B 111.0(2) . . ?
Cl0I Ga04 Cl0C 111.50(18) . . ?

_shelx_res_file                  
;
TITL tecl3gacl4_a.res in P1
    tecl3gacl4.res
    created by SHELXL-2018/3 at 15:18:43 on 28-Oct-2022
REM Old TITL
REM SHELXT solution in P1: R1 0.111, Rweak 0.012, Alpha 0.000
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Flack x = 0.017 ( 0.054 ) from 1617 Parsons' quotients
REM Formula found by SHELXT: Te Ga Cl7
CELL 0.71073 6.5211 8.3667 9.941 86.135 77.286 82.341
ZERR 1 0.001 0.0013 0.0017 0.013 0.013 0.013
LATT -1
SFAC Cl Ga Te
UNIT 14 2 2

L.S. 50
PLAN  16
SIZE 0.088 0.109 0.11
TEMP -73.15
CONF
list 4
MORE -1
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 0 50
OMIT 2 6 7
OMIT 2 6 6
OMIT 2 6 9
OMIT 3 6 8
OMIT 0 8 6
REM <olex2.extras>
REM <HklSrc "%.\\TeCl3GaCl4.hkl">
REM </olex2.extras>

WGHT    0.089200
EXTI    0.028149
BASF  -0.04059
FVAR       0.57273
TE01  3    0.923634    0.036501    0.731400    11.00000    0.02522    0.02604 =
         0.02778   -0.00039   -0.00293   -0.00158
TE02  3    0.676046    0.609501    0.276489    11.00000    0.02677    0.02773 =
         0.02603   -0.00023   -0.00557   -0.00473
GA03  2    0.369992    0.419337    0.706354    11.00000    0.02559    0.02675 =
         0.02799   -0.00237   -0.00393   -0.00186
GA04  2    0.124647    0.992380    0.251623    11.00000    0.02493    0.02653 =
         0.02773   -0.00277   -0.00323   -0.00274
CL05  1    0.566274    0.208736    0.607628    11.00000    0.03951    0.03381 =
         0.03836   -0.00985   -0.01170    0.00842
CL06  1    0.470941    0.494548    0.878541    11.00000    0.04798    0.04556 =
         0.04036   -0.00917   -0.01604   -0.00693
CL07  1    0.317029    0.779771    0.151910    11.00000    0.03568    0.03612 =
         0.04097   -0.01141   -0.01091    0.00869
CL08  1    0.373607    0.617906    0.549904    11.00000    0.05547    0.03441 =
         0.03571    0.00491    0.00574    0.00791
CL09  1    0.040392    0.368770    0.760300    11.00000    0.02761    0.03654 =
         0.06608   -0.00868   -0.00357   -0.00550
CL0A  1    0.883853    0.615077    0.058899    11.00000    0.04008    0.05305 =
         0.03132   -0.00302    0.00330   -0.00670
CL0B  1    0.227829    1.027793    0.441673    11.00000    0.03782    0.06015 =
         0.02977   -0.00647   -0.00618   -0.01155
CL0C  1   -0.206137    0.944537    0.308777    11.00000    0.02573    0.03694 =
         0.05514   -0.00966   -0.00088   -0.00526
CL0D  1    0.701158    0.073624    0.941457    11.00000    0.04607    0.05184 =
         0.03204   -0.00016    0.00808    0.00065
CL0E  1    1.204923   -0.085501    0.817925    11.00000    0.03801    0.04793 =
         0.04803   -0.00365   -0.01676    0.00793
CL0F  1    0.805033   -0.198037    0.694408    11.00000    0.04777    0.03370 =
         0.06559   -0.00768   -0.01255   -0.00931
CL0G  1    0.550855    0.374666    0.249511    11.00000    0.05171    0.03476 =
         0.04804   -0.00555   -0.01096   -0.01251
CL0H  1    0.938330    0.497625    0.386327    11.00000    0.03916    0.05358 =
         0.04948    0.00284   -0.02034    0.00118
CL0I  1    0.161782    1.197539    0.113211    11.00000    0.05323    0.03418 =
         0.04046    0.00740   -0.00166   -0.00644
HKLF 4




REM  tecl3gacl4_a.res in P1
REM wR2 = 0.1101, GooF = S = 1.001, Restrained GooF = 1.000 for all data
REM R1 = 0.0453 for 3239 Fo > 4sig(Fo) and 0.0481 for all 3559 data
REM 165 parameters refined using 3 restraints

END

WGHT      0.0892      0.0000

REM Highest difference peak  1.181,  deepest hole -1.212,  1-sigma level  0.196
Q1    1   0.9110 -0.0357  0.6395  11.00000  0.05    1.18
Q2    1   0.6602  0.5475  0.1816  11.00000  0.05    1.16
Q3    1   0.9568  0.0858  0.8362  11.00000  0.05    1.03
Q4    1   0.6967  0.6778  0.3745  11.00000  0.05    0.96
Q5    1   0.5171  0.5599  0.2783  11.00000  0.05    0.90
Q6    1   0.1548  1.0387  0.3504  11.00000  0.05    0.86
Q7    1   0.8273  0.6568  0.2796  11.00000  0.05    0.85
Q8    1   0.4495  0.4311  0.8062  11.00000  0.05    0.83
Q9    1   0.7829 -0.0036  0.7255  11.00000  0.05    0.82
Q10   1   1.0785  0.0797  0.7358  11.00000  0.05    0.80
Q11   1   0.5989  0.4336  0.3337  11.00000  0.05    0.70
Q12   1   0.5315  0.4725  0.7042  11.00000  0.05    0.70
Q13   1   0.2713  1.0378  0.2573  11.00000  0.05    0.70
Q14   1   0.0294  0.9775  0.1521  11.00000  0.05    0.69
Q15   1   0.0603  0.9941  0.4405  11.00000  0.05    0.68
Q16   1   0.2697  0.4139  0.6116  11.00000  0.05    0.67
;
_shelx_res_checksum              44610
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.04(3)
2 -0.04(3)

