# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_exter207a_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2k78qt
_database_code_depnum_ccdc_archive 'CCDC 2360486'
loop_
_audit_author_name
_audit_author_address
'Suprabha S. Dixit'
;Mahindra University, Hyderabad
India
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Single source precursor of SnS2'
_chemical_name_systematic        Sn2[S2P(i-OC3H7)]
_chemical_formula_moiety         '2(C6 H14 Cl O2 P S2 Sn0.5)'
_chemical_formula_sum            'C12 H28 Cl2 O4 P2 S4 Sn'
_chemical_formula_weight         616.11
_chemical_absolute_configuration syn
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -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+1/2, -y+1/2, -z'

_cell_length_a                   9.9605(7)
_cell_length_b                   18.5085(14)
_cell_length_c                   28.902(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5328.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1238 before and 0.0639 after correction. The Ratio of minimum to maximum transmission is 0.6851. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.221
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39408
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      156.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4853
_reflns_number_total             5069
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Flack x determined using 2061 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.063(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.186
_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)+(0.0554P)²+2.9134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C10) = Uanis(C11)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C7(H7), C1(H1), C4(H4), C10(H10)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C12(H12A,H12B,H12C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_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
Sn1 Sn 0.500000 0.30829(3) 0.250000 0.05595(17) Uani 1 2 d S TU P . .
Sn2 Sn 1.12938(5) 0.500000 0.500000 0.06207(18) Uani 1 2 d S TU P . .
S2 S 0.42676(16) 0.20739(8) 0.30724(5) 0.0601(4) Uani 1 1 d . U . . .
S4 S 0.94356(16) 0.59713(8) 0.51059(5) 0.0615(4) Uani 1 1 d . U . . .
P005 P 0.24293(16) 0.21877(8) 0.28002(6) 0.0590(4) Uani 1 1 d . U . . .
P006 P 0.95675(17) 0.61313(10) 0.44222(6) 0.0626(4) Uani 1 1 d . U . . .
S1 S 0.25606(17) 0.29417(10) 0.22962(7) 0.0711(4) Uani 1 1 d . U . . .
S3 S 1.0962(2) 0.54337(11) 0.41791(6) 0.0811(5) Uani 1 1 d . U . . .
Cl1 Cl 0.4754(2) 0.39697(10) 0.30948(9) 0.0933(6) Uani 1 1 d . U . . .
Cl2 Cl 1.2948(2) 0.58437(13) 0.52399(11) 0.1123(8) Uani 1 1 d . U . . .
O2 O 0.1344(5) 0.2380(3) 0.31669(18) 0.0779(14) Uani 1 1 d . U . . .
O1 O 0.1806(5) 0.1471(2) 0.26194(16) 0.0742(13) Uani 1 1 d . U . . .
O4 O 0.9890(5) 0.6931(3) 0.42922(16) 0.0776(12) Uani 1 1 d . U . . .
O3 O 0.8192(6) 0.6058(3) 0.41721(18) 0.0836(14) Uani 1 1 d . U . . .
C7 C 0.7425(9) 0.5385(5) 0.4164(3) 0.094(2) Uani 1 1 d . U . . .
H7 H 0.785539 0.501713 0.436915 0.112 Uiso 1 1 calc R . . . .
C1 C 0.2376(7) 0.1085(4) 0.2215(2) 0.0720(17) Uani 1 1 d . U . . .
H1 H 0.313287 0.137083 0.208017 0.086 Uiso 1 1 calc R . . . .
C2 C 0.2896(11) 0.0364(5) 0.2394(4) 0.114(3) Uani 1 1 d . U . . .
H2A H 0.351146 0.044863 0.265294 0.171 Uiso 1 1 calc GR . . . .
H2B H 0.337325 0.011185 0.214518 0.171 Uiso 1 1 calc GR . . . .
H2C H 0.213963 0.006826 0.249884 0.171 Uiso 1 1 calc GR . . . .
C4 C 0.1519(8) 0.2986(4) 0.3493(3) 0.084(2) Uani 1 1 d . U . . .
H4 H 0.245208 0.318221 0.346852 0.101 Uiso 1 1 calc R . . . .
C12 C 1.1901(12) 0.7498(6) 0.4040(4) 0.115(2) Uani 1 1 d . U . . .
H12A H 1.200431 0.707383 0.383983 0.173 Uiso 1 1 calc GR . . . .
H12B H 1.278919 0.767155 0.413464 0.173 Uiso 1 1 calc GR . . . .
H12C H 1.143147 0.788023 0.387045 0.173 Uiso 1 1 calc GR . . . .
C3 C 0.1290(10) 0.1004(5) 0.1868(3) 0.091(2) Uani 1 1 d . U . . .
H3A H 0.054140 0.073536 0.200450 0.136 Uiso 1 1 calc GR . . . .
H3B H 0.163318 0.074081 0.159828 0.136 Uiso 1 1 calc GR . . . .
H3C H 0.097885 0.148309 0.177087 0.136 Uiso 1 1 calc GR . . . .
C8 C 0.6049(12) 0.5551(8) 0.4330(5) 0.148(5) Uani 1 1 d . U . . .
H8A H 0.608726 0.570799 0.465318 0.221 Uiso 1 1 calc GR . . . .
H8B H 0.548789 0.511795 0.430511 0.221 Uiso 1 1 calc GR . . . .
H8C H 0.566247 0.593783 0.413985 0.221 Uiso 1 1 calc GR . . . .
C9 C 0.7441(15) 0.5129(9) 0.3666(5) 0.171(6) Uani 1 1 d . U . . .
H9A H 0.699330 0.548705 0.346971 0.257 Uiso 1 1 calc GR . . . .
H9B H 0.696823 0.466590 0.364291 0.257 Uiso 1 1 calc GR . . . .
H9C H 0.837194 0.506791 0.356356 0.257 Uiso 1 1 calc GR . . . .
C11 C 1.0712(11) 0.7909(5) 0.4742(4) 0.115(2) Uani 1 1 d . U . . .
H11A H 1.047472 0.831837 0.454267 0.173 Uiso 1 1 calc GR . . . .
H11B H 1.145786 0.804712 0.494470 0.173 Uiso 1 1 calc GR . . . .
H11C H 0.993401 0.777399 0.493041 0.173 Uiso 1 1 calc GR . . . .
C5 C 0.1290(16) 0.2685(7) 0.3967(4) 0.139(5) Uani 1 1 d . U . . .
H5A H 0.047914 0.238477 0.396516 0.208 Uiso 1 1 calc GR . . . .
H5B H 0.117638 0.308242 0.418710 0.208 Uiso 1 1 calc GR . . . .
H5C H 0.206314 0.239025 0.405780 0.208 Uiso 1 1 calc GR . . . .
C10 C 1.1114(12) 0.7297(6) 0.4456(4) 0.115(2) Uani 1 1 d . U . . .
H10 H 1.164982 0.695261 0.464793 0.138 Uiso 1 1 calc R . . . .
C6 C 0.0526(14) 0.3557(6) 0.3369(4) 0.133(4) Uani 1 1 d . U . . .
H6A H 0.050171 0.361636 0.303250 0.199 Uiso 1 1 calc GR . . . .
H6B H 0.078970 0.401490 0.351376 0.199 Uiso 1 1 calc GR . . . .
H6C H -0.036529 0.341607 0.348068 0.199 Uiso 1 1 calc GR . . . .


_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
Sn1 S2 2.5993(15) . ?
Sn1 S2 2.5994(15) 3_655 ?
Sn1 S1 2.5138(16) . ?
Sn1 S1 2.5138(16) 3_655 ?
Sn1 Cl1 2.3894(19) . ?
Sn1 Cl1 2.3894(19) 3_655 ?
Sn2 S4 2.5983(16) . ?
Sn2 S4 2.5983(16) 4_566 ?
Sn2 S3 2.526(2) 4_566 ?
Sn2 S3 2.526(2) . ?
Sn2 Cl2 2.373(2) . ?
Sn2 Cl2 2.373(2) 4_566 ?
S2 P005 2.004(2) . ?
S4 P006 2.003(2) . ?
P005 S1 2.022(2) . ?
P005 O2 1.555(5) . ?
P005 O1 1.556(4) . ?
P006 S3 2.022(3) . ?
P006 O4 1.561(5) . ?
P006 O3 1.555(5) . ?
O2 C4 1.475(7) . ?
O1 C1 1.483(7) . ?
O4 C10 1.472(11) . ?
O3 C7 1.461(9) . ?
C7 C8 1.484(17) . ?
C7 C9 1.515(14) . ?
C1 C2 1.521(12) . ?
C1 C3 1.482(12) . ?
C4 C5 1.496(15) . ?
C4 C6 1.491(15) . ?
C12 C10 1.483(14) . ?
C11 C10 1.459(13) . ?

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
S2 Sn1 S2 88.14(7) . 3_655 ?
S1 Sn1 S2 92.72(6) 3_655 . ?
S1 Sn1 S2 78.65(6) 3_655 3_655 ?
S1 Sn1 S2 92.72(6) . 3_655 ?
S1 Sn1 S2 78.65(6) . . ?
S1 Sn1 S1 168.06(9) . 3_655 ?
Cl1 Sn1 S2 168.58(6) 3_655 . ?
Cl1 Sn1 S2 90.39(7) 3_655 3_655 ?
Cl1 Sn1 S2 90.39(7) . . ?
Cl1 Sn1 S2 168.59(6) . 3_655 ?
Cl1 Sn1 S1 90.12(7) . 3_655 ?
Cl1 Sn1 S1 90.12(7) 3_655 . ?
Cl1 Sn1 S1 98.09(7) . . ?
Cl1 Sn1 S1 98.09(7) 3_655 3_655 ?
Cl1 Sn1 Cl1 93.23(12) . 3_655 ?
S4 Sn2 S4 89.15(7) . 4_566 ?
S3 Sn2 S4 78.33(6) . . ?
S3 Sn2 S4 78.33(6) 4_566 4_566 ?
S3 Sn2 S4 90.92(6) 4_566 . ?
S3 Sn2 S4 90.92(6) . 4_566 ?
S3 Sn2 S3 164.97(10) . 4_566 ?
Cl2 Sn2 S4 90.28(7) 4_566 4_566 ?
Cl2 Sn2 S4 169.76(9) . 4_566 ?
Cl2 Sn2 S4 169.76(9) 4_566 . ?
Cl2 Sn2 S4 90.28(7) . . ?
Cl2 Sn2 S3 98.98(9) . . ?
Cl2 Sn2 S3 98.98(9) 4_566 4_566 ?
Cl2 Sn2 S3 91.46(10) . 4_566 ?
Cl2 Sn2 S3 91.46(10) 4_566 . ?
Cl2 Sn2 Cl2 92.09(12) . 4_566 ?
P005 S2 Sn1 86.05(7) . . ?
P006 S4 Sn2 86.52(7) . . ?
S2 P005 S1 107.23(9) . . ?
O2 P005 S2 113.1(2) . . ?
O2 P005 S1 112.2(2) . . ?
O2 P005 O1 98.4(2) . . ?
O1 P005 S2 114.0(2) . . ?
O1 P005 S1 111.9(2) . . ?
S4 P006 S3 107.06(11) . . ?
O4 P006 S4 113.0(2) . . ?
O4 P006 S3 112.4(2) . . ?
O3 P006 S4 112.8(2) . . ?
O3 P006 S3 112.8(3) . . ?
O3 P006 O4 98.8(3) . . ?
P005 S1 Sn1 88.02(7) . . ?
P006 S3 Sn2 88.08(8) . . ?
C4 O2 P005 121.8(4) . . ?
C1 O1 P005 121.5(4) . . ?
C10 O4 P006 122.0(6) . . ?
C7 O3 P006 122.9(5) . . ?
O3 C7 C8 107.5(9) . . ?
O3 C7 C9 106.1(8) . . ?
C8 C7 C9 112.4(10) . . ?
O1 C1 C2 106.5(7) . . ?
C3 C1 O1 107.6(6) . . ?
C3 C1 C2 113.0(7) . . ?
O2 C4 C5 106.5(7) . . ?
O2 C4 C6 107.9(7) . . ?
C6 C4 C5 112.4(8) . . ?
O4 C10 C12 107.0(9) . . ?
C11 C10 O4 108.2(9) . . ?
C11 C10 C12 114.2(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From the Melt'
_chemical_properties_physical    Oxygen-sensitive
