# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_[Cu2(13BDT)]n
_database_code_depnum_ccdc_archive 'CCDC 2232011'
loop_
_audit_author_name
_audit_author_address
'Nathalie Guillou'
;ILV
France
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
#=============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         'C6 H4 Cu2 S2'
_chemical_formula_sum            'C6 H4 Cu2 S2'
_chemical_formula_weight         267.32
_exptl_crystal_colour            'light brown'

_cell_formula_units_Z            4
_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           '[Cu2(1,3-BDT)]n'
_cell_length_a                   10.981(2)
_cell_length_b                   3.9726(5)
_cell_length_c                   16.592(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.824(7)
_cell_angle_gamma                90
_cell_volume                     671.94(18)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -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         17075
_pd_meas_2theta_range_min        1.9975
_pd_meas_2theta_range_max        70.2935
_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     'Spherical hamonics functions convolution'
_pd_proc_ls_background_function  'Chebychev polynomial and one additional peak'



#  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        0.0285
_pd_proc_ls_prof_wR_factor       0.0316

#  Items related to LS refinement

_refine_ls_R_I_factor            0.0145
_refine_ls_goodness_of_fit_all   4.96
_refine_ls_number_reflns         1133
_refine_ls_number_structural_parameters 18
_refine_ls_number_profile_parameters 54


# 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        2.50
_pd_proc_2theta_range_max        50.00
_pd_proc_2theta_range_inc        0.004
_diffrn_radiation_wavelength     0.72844

_computing_structure_solution    FOX
_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
Cu1 Cu 4 0.6826(2) -0.0233(8) 0.56672(15) 1 1.68(4)
Cu2 Cu 4 0.5058(2) 0.4218(5) 0.58818(16) 1 1.68(4)
S1 S 4 0.725(3) 0.479(4) 0.6356(7) 1 1.68(4)
S2 S 4 0.594(2) 0.435(6) 0.922(2) 1 1.68(4)
C1 C 4 0.7706(11) 0.533(2) 0.7508(5) 1 1.68(4)
C2 C 4 0.6814(8) 0.475(4) 0.7890(7) 1 1.68(4)
C3 C 4 0.7171(10) 0.517(3) 0.8768(7) 1 1.68(4)
C4 C 4 0.8420(11) 0.616(2) 0.9264(5) 1 1.68(4)
C5 C 4 0.9313(8) 0.675(4) 0.8881(7) 1 1.68(4)
C6 C 4 0.8955(10) 0.633(3) 0.8004(7) 1 1.68(4)
H2 H 4 0.5947(11) 0.406(7) 0.7547(10) 1 4
H4 H 4 0.8668(17) 0.645(3) 0.9872(5) 1 4
H5 H 4 1.0179(11) 0.744(7) 0.9225(10) 1 4
H6 H 4 0.9574(14) 0.673(4) 0.7739(11) 1 4
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

Cu1 S1 2.26(2)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

C1 S1 Cu2 103.0(6)
