# 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_183
_database_code_depnum_ccdc_archive 'CCDC 2086155'
loop_
_audit_author_name
_audit_author_address
'Zhijin Xu'
;FJIRSM
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-08-22 downloaded from the CCDC.
;
_audit_creation_date             2020-01-13
_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        183
_chemical_formula_moiety         'Ag0.5 Bi0.5 I4, 2(C4 H11 I N)'
_chemical_formula_sum            'C10 H22 Ag0.50 Bi0.50 I6 N0.50'
_chemical_formula_weight         1069.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag Bi I C N H'
_chemical_oxdiff_usercomment     'Ag Bi I C N H'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'

_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8214(3)
_cell_length_b                   9.1445(5)
_cell_length_c                   13.6531(8)
_cell_angle_alpha                89.767(5)
_cell_angle_beta                 79.205(4)
_cell_angle_gamma                89.824(4)
_cell_volume                     1081.85(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5581
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      29.4570
_cell_measurement_theta_min      3.7340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54246
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             937
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12832
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.735
_diffrn_reflns_theta_min         3.393
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  35.00   1.00    1.80    --   10.57 -38.00 120.00   99
  2  ω    -86.00  13.00   1.00    1.80    --  -11.74 -38.00 -30.00   99
  3  ω    -86.00  13.00   1.00    1.80    --  -11.74 -38.00-180.00   99
  4  ω    -56.00 -31.00   1.00    1.80    --  -11.74 105.00 177.00   25
  5  ω    -44.00  64.00   1.00    1.80    --  -11.74  77.00 -60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0169771000
_diffrn_orient_matrix_UB_12      0.0628597000
_diffrn_orient_matrix_UB_13      -0.0306545000
_diffrn_orient_matrix_UB_21      0.0193051000
_diffrn_orient_matrix_UB_22      0.0388515000
_diffrn_orient_matrix_UB_23      0.0408040000
_diffrn_orient_matrix_UB_31      0.0777139000
_diffrn_orient_matrix_UB_32      -0.0235757000
_diffrn_orient_matrix_UB_33      -0.0138726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4755
_reflns_number_total             5223
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.216
_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)+(0.0137P)²+13.8267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C13(H13A,H13B), C8(H8A,H8B), C7(H7A,H7B),
 C15(H15A,H15B), C14(H14A,H14B), C16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 N17(H17A,H17B,H17C), N11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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
Bi1 Bi 0.5000 0.5000 0.0000 0.00949(11) Uani 1 2 d S T P . .
I2 I 0.03901(7) 0.96322(6) 0.80095(5) 0.01454(13) Uani 1 1 d . . . . .
I3 I 0.45061(7) 0.44530(6) 0.22430(5) 0.01449(13) Uani 1 1 d . . . . .
I4 I 0.77223(7) 0.70119(6) 0.01874(5) 0.01480(13) Uani 1 1 d . . . . .
I5 I 0.28666(7) 0.76909(6) 0.02192(5) 0.01624(14) Uani 1 1 d . . . . .
I6 I 0.28278(7) 0.79644(7) 0.56804(5) 0.01795(14) Uani 1 1 d . . . . .
I12 I 0.79557(7) 0.72017(7) 0.55691(5) 0.01798(14) Uani 1 1 d . . . . .
Ag18 Ag 0.0000 1.0000 1.0000 0.0262(3) Uani 1 2 d S T P . .
C10 C 0.4841(10) 0.9969(10) 0.2344(7) 0.0136(18) Uani 1 1 d . . . . .
H10A H 0.5679 0.9469 0.1911 0.016 Uiso 1 1 calc R . . . .
H10B H 0.5287 1.0715 0.2706 0.016 Uiso 1 1 calc R . . . .
N17 N 0.8754(9) 0.4124(8) 0.1763(6) 0.0173(17) Uani 1 1 d . . . . .
H17A H 0.8698 0.4676 0.1233 0.026 Uiso 1 1 calc GR . . . .
H17B H 0.7820 0.4043 0.2142 0.026 Uiso 1 1 calc GR . . . .
H17C H 0.9106 0.3240 0.1564 0.026 Uiso 1 1 calc GR . . . .
C9 C 0.3971(11) 0.8898(10) 0.3067(7) 0.0162(19) Uani 1 1 d . . . . .
H9A H 0.3468 0.8192 0.2708 0.019 Uiso 1 1 calc R . . . .
H9B H 0.3178 0.9410 0.3528 0.019 Uiso 1 1 calc R . . . .
N11 N 0.3801(9) 1.0684(9) 0.1721(7) 0.0204(18) Uani 1 1 d . . . . .
H11A H 0.4361 1.1251 0.1259 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.3094 1.1224 0.2110 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.3335 0.9997 0.1425 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.9384(11) 0.8031(10) 0.4241(7) 0.0164(19) Uani 1 1 d . . . . .
H13A H 0.8766 0.8659 0.3896 0.020 Uiso 1 1 calc R . . . .
H13B H 1.0195 0.8624 0.4426 0.020 Uiso 1 1 calc R . . . .
C8 C 0.5041(10) 0.8098(10) 0.3649(7) 0.0154(19) Uani 1 1 d . . . . .
H8A H 0.5840 0.7607 0.3180 0.018 Uiso 1 1 calc R . . . .
H8B H 0.5542 0.8815 0.4002 0.018 Uiso 1 1 calc R . . . .
C7 C 0.4252(11) 0.6987(10) 0.4391(7) 0.018(2) Uani 1 1 d . . . . .
H7A H 0.5029 0.6379 0.4608 0.021 Uiso 1 1 calc R . . . .
H7B H 0.3616 0.6361 0.4064 0.021 Uiso 1 1 calc R . . . .
C15 C 0.9008(10) 0.6036(10) 0.3008(7) 0.016(2) Uani 1 1 d . . . . .
H15A H 0.8553 0.6715 0.2597 0.020 Uiso 1 1 calc R . . . .
H15B H 0.8181 0.5620 0.3498 0.020 Uiso 1 1 calc R . . . .
C14 C 1.0109(11) 0.6855(10) 0.3539(8) 0.018(2) Uani 1 1 d . . . . .
H14A H 1.0606 0.6154 0.3912 0.022 Uiso 1 1 calc R . . . .
H14B H 1.0908 0.7295 0.3041 0.022 Uiso 1 1 calc R . . . .
C16 C 0.9834(11) 0.4822(10) 0.2357(9) 0.023(2) Uani 1 1 d . . . . .
H16A H 1.0720 0.5221 0.1908 0.028 Uiso 1 1 calc R . . . .
H16B H 1.0201 0.4090 0.2774 0.028 Uiso 1 1 calc R . . . .


_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
Bi1 I3 3.0508(6) 2_665 ?
Bi1 I3 3.0508(6) . ?
Bi1 I4 3.0787(6) . ?
Bi1 I4 3.0787(6) 2_665 ?
Bi1 I5 3.0745(6) . ?
Bi1 I5 3.0745(6) 2_665 ?
I2 Ag18 2.6970(6) . ?
I6 C7 2.157(10) . ?
I12 C13 2.142(9) . ?
Ag18 I2 2.6970(6) 2_577 ?
Ag18 I4 3.3770(6) 2_676 ?
Ag18 I4 3.3770(6) 1_456 ?
Ag18 I5 3.3450(6) 2_576 ?
C10 C9 1.495(12) . ?
C10 N11 1.509(11) . ?
N17 C16 1.507(13) . ?
C9 C8 1.527(13) . ?
C13 C14 1.503(13) . ?
C8 C7 1.508(13) . ?
C15 C14 1.517(14) . ?
C15 C16 1.521(14) . ?

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
I3 Bi1 I3 180.0 2_665 . ?
I3 Bi1 I4 88.843(16) . . ?
I3 Bi1 I4 91.157(17) . 2_665 ?
I3 Bi1 I4 91.156(16) 2_665 . ?
I3 Bi1 I4 88.844(17) 2_665 2_665 ?
I3 Bi1 I5 86.525(17) 2_665 . ?
I3 Bi1 I5 93.475(17) 2_665 2_665 ?
I3 Bi1 I5 86.525(17) . 2_665 ?
I3 Bi1 I5 93.475(17) . . ?
I4 Bi1 I4 180.0 . 2_665 ?
I5 Bi1 I4 89.145(16) 2_665 2_665 ?
I5 Bi1 I4 89.145(16) . . ?
I5 Bi1 I4 90.854(16) 2_665 . ?
I5 Bi1 I4 90.855(16) . 2_665 ?
I5 Bi1 I5 180.0 . 2_665 ?
I2 Ag18 I2 180.0 . 2_577 ?
I2 Ag18 I4 86.218(17) 2_577 2_676 ?
I2 Ag18 I4 93.782(17) 2_577 1_456 ?
I2 Ag18 I4 86.218(17) . 1_456 ?
I2 Ag18 I4 93.782(17) . 2_676 ?
I2 Ag18 I5 93.068(17) 2_577 2_576 ?
I2 Ag18 I5 86.932(17) . 2_576 ?
I4 Ag18 I4 180.0 2_676 1_456 ?
I5 Ag18 I4 93.858(15) 2_576 1_456 ?
I5 Ag18 I4 86.142(15) 2_576 2_676 ?
C9 C10 N11 111.2(7) . . ?
C10 C9 C8 111.3(8) . . ?
C14 C13 I12 113.6(6) . . ?
C7 C8 C9 114.6(8) . . ?
C8 C7 I6 113.2(6) . . ?
C14 C15 C16 111.3(8) . . ?
C13 C14 C15 115.3(8) . . ?
N17 C16 C15 110.2(8) . . ?

_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 2.377
_oxdiff_exptl_absorpt_empirical_full_min 0.702
