# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_[Ag2(BDT)]n
_database_code_depnum_ccdc_archive 'CCDC 2164441'
loop_
_audit_author_name
_audit_author_address
'Nathalie Guillou'
;CNRS
France
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
#=============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         'C6 H4 Ag2 S2'
_chemical_formula_sum            'C6 H4 Ag2 S2'
_chemical_formula_weight         355.96
_exptl_crystal_colour            'pale yellow'

_cell_formula_units_Z            12
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder


_chemical_name_mineral           '[Ag2(BDT)]n'
_cell_length_a                   12.88562(2)
_cell_length_b                   12.88562(2)
_cell_length_c                   12.88562(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2139.516(12)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   P213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-y, z+1/2, -x+1/2 '
'-y+1/2, -z, x+1/2 '
'-z, x+1/2, -y+1/2 '
'-z+1/2, -x, y+1/2 '
'z, x, y '
'z+1/2, -x+1/2, -y '
'y, z, x '
'y+1/2, -z+1/2, -x '
'-x, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '

_exptl_crystal_description       polycristaline

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


#  EXPERIMENTAL DATA

_diffrn_source                   Synchrotron
_diffrn_radiation_type           'X-ray synchrotron'

_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_measurement_device_type  'Mythen Detector'


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

#_pd_meas_number_of_points         16327
_pd_meas_2theta_range_min        0.0012
_pd_meas_2theta_range_max        65.3052
_pd_meas_2theta_range_inc        0.004

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


#  REFINEMENT DATA

_refine_special_details          'Structure solved from powder data'


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


# The next three items are given as text.

_pd_proc_ls_profile_function     
'Thomson-Cox-Hastings pseudo-Voigt convoluted with Finger et al function'
_pd_proc_ls_background_function  'Chebychev polynomial and two additional peaks'



#  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        0.0341
_pd_proc_ls_prof_wR_factor       0.0343

#  Items related to LS refinement

_refine_ls_R_I_factor            0.0371
_refine_ls_goodness_of_fit_all   3.81
_refine_ls_number_reflns         1448
_refine_ls_number_structural_parameters 23
_refine_ls_number_profile_parameters 25


# 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        3.55
_pd_proc_2theta_range_max        60.55
_pd_proc_2theta_range_inc        0.002
_diffrn_radiation_wavelength     0.67122

_computing_structure_solution    'TOPAS + FOX + EXPO'
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    DIAMOND

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ag1 Ag 12 0.77251(5) 0.21251(5) 0.52936(5) 1 2.703(9)
Ag2 Ag 4 0.53900(5) 0.03900(5) 0.46100(5) 1 2.703(9)
Ag3 Ag 4 0.44984(4) 0.44984(4) 0.44984(4) 1 2.703(9)
Ag4 Ag 4 0.17363(5) 0.32637(5) 0.67363(5) 1 2.703(9)
S1 S 12 0.64258(13) 0.09642(13) 0.61610(13) 1 1.20(2)
S2 S 12 0.35183(13) 0.40620(14) 0.61736(13) 1 1.20(2)
C1 C 12 0.5636(14) 0.184(14) 0.6931(4) 1 0.73(4)
C2 C 12 0.499(6) 0.248(7) 0.6379(4) 1 0.73(4)
C3 C 12 0.434(14) 0.3151(12) 0.6892(4) 1 0.73(4)
C4 C 12 0.433(14) 0.3179(12) 0.7958(4) 1 0.73(4)
C5 C 12 0.498(7) 0.254(7) 0.8510(4) 1 0.73(4)
C6 C 12 0.5632(13) 0.187(14) 0.7996(4) 1 0.73(4)
H2 H 12 0.499(6) 0.246(7) 0.5642(4) 1 4
H4 H 12 0.39(2) 0.364(7) 0.8313(6) 1 4
H5 H 12 0.498(7) 0.256(7) 0.9247(4) 1 4
H6 H 12 0.608(7) 0.14(2) 0.8378(5) 1 4

#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

Ag1 S1 2.508(2)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

S1 C1 C6 124.5(5)
_chemical_name_systematic        '[Ag2(1,3-benzenedithiolate)]n'
_exptl_crystal_preparation       Luminescent
