# 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_ar159
_database_code_depnum_ccdc_archive 'CCDC 2289195'
loop_
_audit_author_name
_audit_author_address
'Dr. Abhinav Raghuvanshi'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2023-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cu I S'
_chemical_formula_sum            'C H2 Cu I S'
_chemical_formula_weight         236.53
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40S4CU4I4
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   7.2224(3)
_cell_length_b                   7.2224(3)
_cell_length_c                   20.6643(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     933.50(9)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    2510
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.4030
_cell_measurement_theta_min      3.4010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2329
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.403
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  68.00   1.00   35.00    --   18.01-115.00-168.00   26
  2  ω     25.00  69.00   1.00   35.00    --   18.01-166.00  46.00   44
  3  ω    -95.00 -70.00   1.00   35.00    --  -19.26 166.00  67.00   25
  4  ω    -70.00 -36.00   1.00   35.00    --  -19.26 115.00 -78.00   34
  5  ω     -8.00  89.00   1.00   35.00    --   18.01  37.00-150.00   97
  6  ω     36.00  76.00   1.00   35.00    --   18.01 178.00   0.00   40
  7  ω     11.00  58.00   1.00   35.00    --   18.01 -99.00  30.00   47
  8  ω     62.00  95.00   1.00   35.00    --   18.01-178.00 -30.00   33
  9  ω     -2.00  24.00   1.00   35.00    --   18.01  77.00 120.00   26
 10  ω     38.00  65.00   1.00   35.00    --   18.01  77.00 120.00   27
 11  ω    -49.00  44.00   1.00   35.00    --   18.01 -37.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0540698667
_diffrn_orient_matrix_UB_12      -0.0106683333
_diffrn_orient_matrix_UB_13      -0.0296327333
_diffrn_orient_matrix_UB_21      -0.0018988333
_diffrn_orient_matrix_UB_22      -0.0975228667
_diffrn_orient_matrix_UB_23      -0.0062344667
_diffrn_orient_matrix_UB_31      -0.0996578000
_diffrn_orient_matrix_UB_32      -0.0569762000
_diffrn_orient_matrix_UB_33      0.0161578000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                916
_reflns_number_total             926
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       0.0124(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         926
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.100
_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)+(0.0805P)²+2.2269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
;
_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
I1 I 1.0000 1.0000 0.44324(9) 0.0297(5) Uani 1 3 d S T P . .
I2 I 0.3333 0.6667 0.40585(5) 0.0236(5) Uani 1 3 d S T P . .
I3 I 0.6667 0.3333 0.47891(6) 0.0247(5) Uani 1 3 d S T P . .
Cu1 Cu 0.6247(3) 0.6867(3) 0.48418(11) 0.0363(6) Uani 1 1 d . . . . .
S1 S 0.5955(5) 0.6998(5) 0.59499(17) 0.0253(7) Uani 1 1 d . . . . .
C1 C 0.363(2) 0.462(2) 0.6264(8) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.3802 0.3402 0.6177 0.038 Uiso 1 1 calc R U . . .
H1B H 0.3605 0.4766 0.6730 0.038 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
I1 Cu1 2.655(2) 2_765 ?
I1 Cu1 2.655(2) . ?
I1 Cu1 2.655(2) 3_675 ?
I2 Cu1 2.601(2) 3_565 ?
I2 Cu1 2.601(2) . ?
I2 Cu1 2.601(2) 2_665 ?
I3 Cu1 2.719(2) 3_665 ?
I3 Cu1 2.719(2) . ?
I3 Cu1 2.719(2) 2_655 ?
Cu1 S1 2.306(4) . ?
S1 C1 1.816(16) 2_665 ?
S1 C1 1.819(16) . ?
C1 S1 1.816(16) 3_565 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
Cu1 I1 Cu1 110.34(6) 2_765 . ?
Cu1 I1 Cu1 110.35(6) 2_765 3_675 ?
Cu1 I1 Cu1 110.34(6) . 3_675 ?
Cu1 I2 Cu1 85.35(7) 2_665 3_565 ?
Cu1 I2 Cu1 85.35(7) 3_565 . ?
Cu1 I2 Cu1 85.35(7) 2_665 . ?
Cu1 I3 Cu1 119.842(8) 3_665 2_655 ?
Cu1 I3 Cu1 119.840(8) 2_655 . ?
Cu1 I3 Cu1 119.840(8) 3_665 . ?
I1 Cu1 I3 103.98(7) . . ?
I2 Cu1 I1 107.58(8) . . ?
I2 Cu1 I3 112.93(8) . . ?
S1 Cu1 I1 110.91(13) . . ?
S1 Cu1 I2 122.18(13) . . ?
S1 Cu1 I3 97.67(12) . . ?
C1 S1 Cu1 116.7(5) 2_665 . ?
C1 S1 Cu1 112.1(6) . . ?
C1 S1 C1 98.6(11) 2_665 . ?
S1 C1 S1 116.7(8) 3_565 . ?
S1 C1 H1A 108.1 3_565 . ?
S1 C1 H1A 108.1 . . ?
S1 C1 H1B 108.1 3_565 . ?
S1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?

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
Cu1 S1 C1 S1 -58.7(10) . . . 3_565 ?
C1 S1 C1 S1 64.8(12) 2_665 . . 3_565 ?


_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 6.207
_oxdiff_exptl_absorpt_empirical_full_min 0.134
