# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_BCS-CuI
_database_code_depnum_ccdc_archive 'CCDC 2168601'
loop_
_audit_author_name
_audit_author_address
'Guang-Ning Liu'
;University of Jinan
China
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Cl2 Cu I N2 S'
_chemical_formula_sum            'C10 H6 Cl2 Cu I N2 S'
_chemical_formula_weight         447.57
_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
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'
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'
N N 0.0061 0.0033 '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      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   18.2211(4)
_cell_length_b                   18.2211(4)
_cell_length_c                   4.20400(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1395.76(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4169
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8730
_cell_measurement_theta_min      4.0260
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            11740
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.486
_diffrn_reflns_theta_min         3.162
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  55.00   1.00   41.58    --   16.01 -99.00   0.00   80
  2  ω    -55.00  45.00   1.00   41.58    --   16.01 -19.00 -60.00  100
  3  ω    -11.00  38.00   1.00   41.58    --   16.01  77.00 -30.00   49
  4  ω    -36.00  20.00   1.00   41.58    --   16.01 -57.00  90.00   56
  5  ω    -44.00  23.00   1.00   41.58    --   16.01 -37.00-150.00   67
  6  ω     -9.00  19.00   1.00   41.58    --  -16.48 -99.00   0.00   28
  7  ω     -9.00  17.00   1.00   41.58    --  -16.48 -99.00-180.00   26
  8  ω    -39.00   8.00   1.00   41.58    --  -16.48 -77.00 120.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1230
_reflns_number_total             1357
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.419
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.074
_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)+(0.0216P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0484
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4)
;
_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 0.79132(2) 0.70868(2) 1.07639(12) 0.03975(16) Uani 1 2 d S T P . .
Cu1 Cu 0.73254(4) 0.76746(4) 0.5874(3) 0.0424(3) Uani 1 2 d S T P . .
Cl1 Cl 0.47817(10) 0.62173(11) 0.1623(5) 0.0710(6) Uani 1 1 d . . . . .
S1 S 0.61369(10) 0.88631(10) 0.8797(6) 0.0552(6) Uani 1 2 d S T P . .
N1 N 0.6203(2) 0.7596(3) 0.5459(12) 0.0380(11) Uani 1 1 d . . . . .
C1 C 0.5893(3) 0.7031(3) 0.3939(14) 0.0433(14) Uani 1 1 d . . . . .
H1 H 0.6194 0.6659 0.3162 0.052 Uiso 1 1 calc R . . . .
C2 C 0.5147(3) 0.6977(4) 0.3481(14) 0.0441(16) Uani 1 1 d . . . . .
C3 C 0.4698(3) 0.7526(4) 0.4542(17) 0.0576(18) Uani 1 1 d . . . . .
H3 H 0.4193 0.7504 0.4244 0.069 Uiso 1 1 calc R . . . .
C4 C 0.5017(4) 0.8112(4) 0.6063(17) 0.0568(17) Uani 1 1 d . . . . .
H4 H 0.4728 0.8496 0.6811 0.068 Uiso 1 1 calc R . . . .
C5 C 0.5771(3) 0.8130(3) 0.6479(12) 0.0406(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
I1 0.0427(2) 0.0427(2) 0.0338(2) 0.0028(2) -0.0028(2) 0.0019(3)
Cu1 0.0396(4) 0.0396(4) 0.0480(5) 0.0057(4) -0.0057(4) -0.0006(4)
Cl1 0.0459(10) 0.0775(13) 0.0896(15) -0.0215(11) -0.0024(10) -0.0143(9)
S1 0.0607(9) 0.0607(9) 0.0441(14) -0.0099(9) 0.0099(9) -0.0035(12)
N1 0.034(3) 0.040(3) 0.040(3) 0.005(2) -0.001(2) 0.001(2)
C1 0.034(3) 0.043(3) 0.053(3) 0.003(4) 0.002(3) 0.002(3)
C2 0.033(3) 0.055(4) 0.045(4) 0.004(3) 0.001(3) -0.009(3)
C3 0.030(4) 0.082(5) 0.060(4) -0.004(4) 0.004(3) 0.003(3)
C4 0.044(4) 0.066(5) 0.060(4) -0.007(4) 0.011(4) 0.014(3)
C5 0.043(4) 0.051(4) 0.028(3) 0.006(3) 0.007(3) -0.001(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
I1 Cu1 2.5536(11) . ?
I1 Cu1 2.6287(12) 1_556 ?
Cu1 I1 2.6288(12) 1_554 ?
Cu1 N1 2.057(4) . ?
Cu1 N1 2.057(4) 7_665 ?
Cl1 C2 1.724(7) . ?
S1 C5 1.783(6) . ?
S1 C5 1.783(6) 7_665 ?
N1 C1 1.338(7) . ?
N1 C5 1.323(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(7) . ?
C2 C3 1.366(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(8) . ?

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 108.42(4) . 1_556 ?
I1 Cu1 I1 108.42(4) . 1_554 ?
N1 Cu1 I1 107.91(15) 7_665 1_554 ?
N1 Cu1 I1 117.14(14) 7_665 . ?
N1 Cu1 I1 117.14(14) . . ?
N1 Cu1 I1 107.91(15) . 1_554 ?
N1 Cu1 N1 97.5(3) 7_665 . ?
C5 S1 C5 105.2(4) . 7_665 ?
C1 N1 Cu1 120.9(4) . . ?
C5 N1 Cu1 120.9(4) . . ?
C5 N1 C1 118.0(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(6) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 Cl1 120.1(5) . . ?
C3 C2 Cl1 120.4(5) . . ?
C3 C2 C1 119.6(6) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.9(6) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 S1 120.3(5) . . ?
N1 C5 C4 122.2(5) . . ?
C4 C5 S1 117.2(5) . . ?

_iucr_refine_instructions_details 
;

    20191108_lgn_232_b.res created by SHELXL-2014/7

TITL 20191108_lgn_232_b_a.res in P-42(1)m
REM Old TITL 20191108_lgn_232_b_a.res in P-42(1)m
REM SHELXT solution in P-42(1)m
REM R1 0.065, Rweak 0.036, Alpha 0.007, Orientation as input
REM Flack x = 0.058 ( 0.019 ) from Parsons' quotients
REM Formula found by SHELXT: Cu I Cl2 C10 N2 S
CELL 0.71073 18.2211 18.2211 4.204 90 90 90
ZERR 4 0.0004 0.0004 0.0001 0 0 0
LATT -1
SYMM -X,-Y,+Z
SYMM +Y,-X,-Z
SYMM -Y,+X,-Z
SYMM 0.5-X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,-Z
SYMM 0.5-Y,0.5-X,+Z
SYMM 0.5+Y,0.5+X,+Z
SFAC C H Cl Cu I N S
UNIT 40 24 8 4 4 8 4
 
L.S. 10
PLAN  20
SIZE 0.04 0.04 0.3
BOND $H
list 4
fmap 2
acta
OMIT -3 51
REM <olex2.extras>
REM <HklSrc "%.\\20191108_LGN_232_b.hkl">
REM </olex2.extras>
 
WGHT    0.021600
FVAR       0.39857
I1    5    0.791325    0.708675    1.076389    10.50000    0.04271    0.04271 =
         0.03383    0.00276   -0.00276    0.00190
CU1   4    0.732536    0.767464    0.587413    10.50000    0.03964    0.03964 =
         0.04801    0.00571   -0.00571   -0.00062
CL1   3    0.478167    0.621730    0.162260    11.00000    0.04592    0.07753 =
         0.08965   -0.02151   -0.00243   -0.01434
S1    7    0.613687    0.886313    0.879676    10.50000    0.06075    0.06075 =
         0.04415   -0.00987    0.00987   -0.00346
N1    6    0.620334    0.759640    0.545939    11.00000    0.03379    0.04050 =
         0.03985    0.00544   -0.00137    0.00057
C1    1    0.589349    0.703076    0.393927    11.00000    0.03444    0.04290 =
         0.05251    0.00326    0.00157    0.00229
AFIX  43
H1    2    0.619381    0.665908    0.316186    11.00000   -1.20000
AFIX   0
C2    1    0.514667    0.697745    0.348066    11.00000    0.03253    0.05456 =
         0.04517    0.00406    0.00122   -0.00893
C3    1    0.469819    0.752639    0.454190    11.00000    0.03037    0.08202 =
         0.06032   -0.00374    0.00370    0.00259
AFIX  43
H3    2    0.419295    0.750395    0.424375    11.00000   -1.20000
AFIX   0
C4    1    0.501722    0.811245    0.606314    11.00000    0.04439    0.06644 =
         0.05969   -0.00749    0.01136    0.01411
AFIX  43
H4    2    0.472808    0.849606    0.681076    11.00000   -1.20000
AFIX   0
C5    1    0.577079    0.812991    0.647916    11.00000    0.04287    0.05068 =
         0.02825    0.00650    0.00700   -0.00086
HKLF 4
 
REM  20191108_lgn_232_b_a.res in P-42(1)m
REM R1 =  0.0285 for    1230 Fo > 4sig(Fo)  and  0.0357 for all    1357 data
REM     82 parameters refined using      0 restraints
 
END  
     
WGHT      0.0214      0.0000 

REM Highest difference peak  0.419,  deepest hole -0.280,  1-sigma level  0.068
Q1    1   0.7630  0.7370  0.9643  10.50000  0.05    0.40
Q2    1   0.7981  0.7019  1.3727  10.50000  0.05    0.40
Q3    1   0.8181  0.7406  0.9598  11.00000  0.05    0.37
Q4    1   0.7002  0.7998  0.7331  10.50000  0.05    0.36
Q5    1   0.7208  0.7792  0.3364  10.50000  0.05    0.35
Q6    1   0.7262  0.7738  0.8292  10.50000  0.05    0.35
Q7    1   0.7866  0.6612  1.2333  11.00000  0.05    0.35
Q8    1   0.7969  0.7560  1.2202  11.00000  0.05    0.35
Q9    1   0.5000  1.0000  0.2872  10.25000  0.05    0.29
Q10   1   0.7028  0.7972  0.4390  10.50000  0.05    0.29
Q11   1   0.7641  0.7141  0.6243  11.00000  0.05    0.29
Q12   1   0.5919  0.9207  0.7302  11.00000  0.05    0.28
Q13   1   0.8292  0.6838  0.9650  11.00000  0.05    0.28
Q14   1   0.5038  0.5836  0.3068  11.00000  0.05    0.27
Q15   1   0.8363  0.6637  1.0878  10.50000  0.05    0.26
Q16   1   0.7817  0.7720  0.7359  11.00000  0.05    0.25
Q17   1   0.6998  0.7333  0.4297  11.00000  0.05    0.25
Q18   1   0.6019  0.7695  0.7165  11.00000  0.05    0.25
Q19   1   0.6768  0.7699  0.7091  11.00000  0.05    0.24
Q20   1   0.7613  0.8138  0.6808  11.00000  0.05    0.24

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0285 for 1230 Fo > 4sig(Fo) and 0.0357 for all 13528 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.42, deepest hole -0.28
  REM Mean Shift 0, Max Shift -0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0357
  REM R1_gt = 0.0285
  REM wR_ref = 0.0484
  REM GOOF = 1.074
  REM Shift_max = -0.001
  REM Shift_mean = 0
  REM Reflections_all = 13528
  REM Reflections_gt = 1230
  REM Parameters = n/a
  REM Hole = -0.28
  REM Peak = 0.42
  REM Flack = 0.041(18)

  
;
_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
;
