# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_added_by_encifer
_audit_block_doi                 10.5517/ccdc.csd.cc2dd4ml
_database_code_depnum_ccdc_archive 'CCDC 2216209'
loop_
_audit_author_name
_audit_author_address
'Bernd Marler'
;Institute of Geology, Mineralogy and Geophysics, Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C9.6 Br6 Ag1 Bi1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9.6 Br6 Ag1 Bi1'
_chemical_formula_weight         911.58

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
br 17.17890 2.17230 5.23580 16.57960 5.63770 0.26090 3.98510 41.43280 2.95570
-0.76700 1.28300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ag 19.28080 0.64460 16.68850 7.47260 4.80450 24.66050 1.04630 99.81560 5.17900
-0.06000 4.28200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
bi 33.36890 0.70400 12.95100 2.92380 16.58770 8.79370 6.46920 48.00930 13.57820
-4.77600 8.93000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
-x+y,y,z
x,x-y,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,-x+y,-z

_cell_length_a                   8.6190(1)
_cell_length_b                   8.6190(1)
_cell_length_c                   7.2416(1)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     465.89(1)
_cell_measurement_temperature    295


# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      295
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           X-ray
_diffrn_source_target            Cu


_diffrn_radiation_monochromator  Ge(111
_diffrn_measurement_device_type  'STOE STADI MP'
_diffrn_measurement_method       'Debye-Scherrer Geometry'
_diffrn_detector_type            Position_sensitive_detector
_diffrn_detector                 'Mythen 1K'
_pd_meas_scan_method             cont',


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5664
_pd_meas_2theta_range_min        5.09000
_pd_meas_2theta_range_max        90.03500
_pd_meas_2theta_range_inc        0.015002

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  
Linear_interpolation_between_background_points
_pd_proc_ls_pref_orient_corr     none

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.5698
_pd_proc_ls_prof_wR_factor       5.9657
_pd_proc_ls_prof_wR_expected     3.8942

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       12.4114
_pd_proc_ls_prof_cwR_factor      12.3102
_pd_proc_ls_prof_cwR_expected    8.0356

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.3469
_pd_proc_ls_prof_echi2           2.3619

#  Items related to LS refinement

_refine_ls_R_I_factor            4.8362
_refine_ls_number_reflns         231
_refine_ls_number_parameters     13
_refine_ls_number_restraints     3

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.2626
_pd_proc_2theta_range_max        90.2076
_pd_proc_2theta_range_inc        0.015002
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Br1 0.1525(3) 0.3050(3) 0.7443(7) 0.0841(11) 1.00000 Uiso Br
Ag1 0.00000 0.00000 0.00000 0.126(8) 0.675(7) Uiso Ag
Bi1 0.00000 0.00000 0.00000 0.071(5) 0.325(7) Uani Bi
Bi2 0.00000 0.00000 0.50000 0.071(5) 0.675(7) Uani Bi
Ag2 0.00000 0.00000 0.50000 0.126(8) 0.325(7) Uiso Ag
C1 0.7211(4) 0.2789(4) 0.8785(9) 0.056(6) 0.80556 Uiso C
C2 0.6113(4) 0.3887(4) 0.8785(9) 0.056(6) 0.80556 Uiso C

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Bi1 0.114(7) 0.114(7) -0.0150(16) 0.057(7) 0.00000 0.00000 Bi
Bi2 0.114(7) 0.114(7) -0.0150(16) 0.057(7) 0.00000 0.00000 Bi
