# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_TeCl
_database_code_depnum_ccdc_archive 'CCDC 2042525'
loop_
_audit_author_name
_audit_author_address
'Rajesh Gonnade'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_TeCl                
;
PROBLEM: Hirshfeld Test Diff for Te1 --Cl1 . 7.3 s.u.
RESPONSE: This could be due to the liberational motions of the
Te-Cl bond. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C13 H22 N1) Te Cl6'
_chemical_formula_sum            'C26 H44 Cl6 N2 Te'
_chemical_formula_weight         724.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2243(5)
_cell_length_b                   11.1763(5)
_cell_length_c                   12.9134(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.737(2)
_cell_angle_gamma                90
_cell_volume                     1619.80(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9462
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      32.06

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    1.431
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            40868
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3894
_reflns_number_gt                3378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+3.4895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3894
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Te1 Te 0.500000 1.000000 0.500000 0.01487(7) Uani 1 2 d S . P . .
Cl1 Cl 0.55262(6) 0.88868(6) 0.33452(5) 0.02246(14) Uani 1 1 d . . . . .
Cl2 Cl 0.53904(6) 0.81246(6) 0.60392(5) 0.02061(13) Uani 1 1 d . . . . .
Cl3 Cl 0.71532(5) 1.06087(6) 0.52675(5) 0.02259(14) Uani 1 1 d . . . . .
N1 N 0.89117(19) 0.7223(2) 0.43170(17) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.7788(2) 0.7135(3) 0.4977(2) 0.0231(6) Uani 1 1 d . . . . .
H1A H 0.785022 0.773284 0.554069 0.028 Uiso 1 1 calc R U . . .
H1B H 0.709227 0.735642 0.453860 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7550(2) 0.5929(3) 0.5454(2) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.7963(3) 0.5658(3) 0.6451(2) 0.0267(6) Uani 1 1 d . . . . .
H3 H 0.843886 0.622437 0.681665 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7692(3) 0.4577(3) 0.6915(2) 0.0268(6) Uani 1 1 d . . . . .
H4 H 0.797865 0.440503 0.759383 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6997(3) 0.3744(3) 0.6383(2) 0.0310(7) Uani 1 1 d . . . . .
H5 H 0.680424 0.300386 0.670113 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6587(3) 0.3993(3) 0.5393(3) 0.0351(7) Uani 1 1 d . . . . .
H6 H 0.613149 0.341508 0.502185 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6841(3) 0.5082(3) 0.4942(2) 0.0307(7) Uani 1 1 d . . . . .
H7 H 0.652747 0.525840 0.427284 0.037 Uiso 1 1 calc R U . . .
C8 C 1.0013(2) 0.6895(3) 0.4939(2) 0.0272(6) Uani 1 1 d . . . . .
H8A H 1.069712 0.685298 0.446403 0.033 Uiso 1 1 calc R U . . .
H8B H 0.989909 0.608654 0.523496 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0328(3) 0.7754(3) 0.5819(2) 0.0358(8) Uani 1 1 d . . . . .
H9A H 1.060776 0.851319 0.552951 0.054 Uiso 1 1 calc R U . . .
H9B H 1.095855 0.740274 0.625398 0.054 Uiso 1 1 calc R U . . .
H9C H 0.962097 0.789883 0.623788 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8951(3) 0.8505(3) 0.3936(2) 0.0276(6) Uani 1 1 d . . . . .
H10A H 0.820608 0.867259 0.354378 0.033 Uiso 1 1 calc R U . . .
H10B H 0.896871 0.904308 0.454562 0.033 Uiso 1 1 calc R U . . .
C11 C 0.9997(3) 0.8809(3) 0.3257(2) 0.0312(7) Uani 1 1 d . . . . .
H11A H 1.074179 0.866881 0.364137 0.047 Uiso 1 1 calc R U . . .
H11B H 0.994985 0.965260 0.305192 0.047 Uiso 1 1 calc R U . . .
H11C H 0.997519 0.830380 0.263675 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8836(2) 0.6349(3) 0.3405(2) 0.0235(6) Uani 1 1 d . . . . .
H12A H 0.960633 0.635948 0.304092 0.028 Uiso 1 1 calc R U . . .
H12B H 0.872010 0.553190 0.368150 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7848(3) 0.6609(3) 0.2625(2) 0.0276(6) Uani 1 1 d . . . . .
H13A H 0.709024 0.669029 0.298638 0.041 Uiso 1 1 calc R U . . .
H13B H 0.779183 0.594907 0.212678 0.041 Uiso 1 1 calc R U . . .
H13C H 0.802497 0.735387 0.225792 0.041 Uiso 1 1 calc R U . . .


_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
Te1 Cl2 2.5241(6) . ?
Te1 Cl2 2.5241(6) 3_676 ?
Te1 Cl3 2.5302(6) . ?
Te1 Cl3 2.5302(6) 3_676 ?
Te1 Cl1 2.5487(6) 3_676 ?
Te1 Cl1 2.5487(6) . ?
N1 C8 1.511(3) . ?
N1 C10 1.516(4) . ?
N1 C12 1.531(3) . ?
N1 C1 1.534(3) . ?
C1 C2 1.507(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.396(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.525(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.513(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.516(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
Cl2 Te1 Cl2 180.00(3) . 3_676 ?
Cl2 Te1 Cl3 89.52(2) . . ?
Cl2 Te1 Cl3 90.48(2) 3_676 . ?
Cl2 Te1 Cl3 90.48(2) . 3_676 ?
Cl2 Te1 Cl3 89.52(2) 3_676 3_676 ?
Cl3 Te1 Cl3 180.0 . 3_676 ?
Cl2 Te1 Cl1 90.01(2) . 3_676 ?
Cl2 Te1 Cl1 89.99(2) 3_676 3_676 ?
Cl3 Te1 Cl1 89.17(2) . 3_676 ?
Cl3 Te1 Cl1 90.83(2) 3_676 3_676 ?
Cl2 Te1 Cl1 89.99(2) . . ?
Cl2 Te1 Cl1 90.01(2) 3_676 . ?
Cl3 Te1 Cl1 90.83(2) . . ?
Cl3 Te1 Cl1 89.17(2) 3_676 . ?
Cl1 Te1 Cl1 180.0 3_676 . ?
C8 N1 C10 112.0(2) . . ?
C8 N1 C12 106.9(2) . . ?
C10 N1 C12 110.8(2) . . ?
C8 N1 C1 111.2(2) . . ?
C10 N1 C1 105.6(2) . . ?
C12 N1 C1 110.4(2) . . ?
C2 C1 N1 115.8(2) . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C1 121.1(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
N1 C8 C9 115.1(3) . . ?
N1 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 115.2(2) . . ?
C11 C10 H10A 108.5 . . ?
N1 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
N1 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 115.0(2) . . ?
C13 C12 H12A 108.5 . . ?
N1 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
N1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 -58.1(3) . . . . ?
C10 N1 C1 C2 -179.8(2) . . . . ?
C12 N1 C1 C2 60.4(3) . . . . ?
N1 C1 C2 C3 92.8(3) . . . . ?
N1 C1 C2 C7 -91.8(3) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 176.4(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
C5 C6 C7 C2 2.6(5) . . . . ?
C3 C2 C7 C6 -2.1(5) . . . . ?
C1 C2 C7 C6 -177.7(3) . . . . ?
C10 N1 C8 C9 51.8(3) . . . . ?
C12 N1 C8 C9 173.3(3) . . . . ?
C1 N1 C8 C9 -66.1(3) . . . . ?
C8 N1 C10 C11 59.0(3) . . . . ?
C12 N1 C10 C11 -60.4(3) . . . . ?
C1 N1 C10 C11 -179.8(2) . . . . ?
C8 N1 C12 C13 -174.3(2) . . . . ?
C10 N1 C12 C13 -52.0(3) . . . . ?
C1 N1 C12 C13 64.6(3) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.094

