# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1906390'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite de Lyon
France
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 

_cell_length_a                   3.9047(2)
_cell_length_b                   30.438(3)
_cell_length_c                   5.6182(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.933(4)
_cell_angle_gamma                90
_cell_volume                     667.35(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0026 0.0014 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0053 0.0029 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0095 0.0054 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3346 1.1495 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1139 0.1111 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -1.0023 0.9996 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C8.25 H7.50 Ag1 Cu1 N0.75 O0.75 S1 
# Dc =      3.31 Fooo =    641.00 Mu =     54.13 M =    332.63
# Found Formula = C7 H5 Cu1 O2 S1 
# Dc =      2.16 FOOO =    432.00 Mu =     30.04 M =    216.73

_chemical_formula_sum            'C7 H5 Cu1 O2 S1'
_chemical_formula_moiety         'C7 H5 Cu1 O2 S1'
_chemical_compound_source        .
_chemical_formula_weight         216.73


_cell_measurement_theta_min      2.5090
_cell_measurement_theta_max      30.7340
_cell_measurement_reflns_used    2646
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.026
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_max          0.053

_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             432
_exptl_absorpt_coefficient_mu    3.004

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   none
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67173
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            14508
_reflns_number_total             2574
_diffrn_reflns_av_R_equivalents  0.141
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2574 
# Theoretical number of reflections is about 5644 


_diffrn_reflns_theta_min         2.530
_diffrn_reflns_theta_max         32.334
_diffrn_measured_fraction_theta_max 0.915

_diffrn_reflns_theta_full        30.713
_diffrn_measured_fraction_theta_full 0.969


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              -6
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              47
_reflns_limit_l_min              0
_reflns_limit_l_max              8

_oxford_diffrn_Wilson_B_factor   1.26
_oxford_diffrn_Wilson_scale      0.14

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.73
_refine_diff_density_max         2.06


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2570
_oxford_refine_ls_R_factor_ref   0.1001
_refine_ls_wR_factor_ref         0.1324
_refine_ls_goodness_of_fit_ref   0.9993
_refine_ls_shift/su_max          0.0005371
_refine_ls_shift/su_mean         0.0000180


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2570
_refine_ls_R_factor_all          0.1001
_refine_ls_wR_factor_all         0.1324

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1728
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_gt          0.1008


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.182E+04 0.233E+04 0.126E+04 389. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.93576(16) 0.26539(2) 1.03453(14) 0.0148 1.0000 Uani . . . . . .
S2 S 0.4269(3) 0.28084(4) 0.8567(3) 0.0134 1.0000 Uani . . . . . .
O3 O 0.2388(15) 0.48714(14) 0.7487(11) 0.0288 1.0000 Uani D . . . . .
O4 O 0.0259(11) 0.44588(14) 1.0345(9) 0.0221 1.0000 Uani . . . . . .
C1 C 0.6020(13) 0.33880(18) 0.5043(11) 0.0178 1.0000 Uani . . . . . .
C2 C 0.1843(14) 0.44961(18) 0.8516(11) 0.0171 1.0000 Uani . . . . . .
C5 C 0.4917(14) 0.41669(18) 0.5154(11) 0.0169 1.0000 Uani . . . . . .
C6 C 0.3053(13) 0.36984(18) 0.8335(11) 0.0159 1.0000 Uani . . . . . .
C7 C 0.4426(12) 0.33362(16) 0.7205(11) 0.0144 1.0000 Uani . . . . . .
C8 C 0.3308(13) 0.41108(18) 0.7290(11) 0.0164 1.0000 Uani . . . . . .
C9 C 0.6264(14) 0.38017(19) 0.4026(11) 0.0178 1.0000 Uani . . . . . .
H11 H 0.6934 0.3143 0.4283 0.0213 1.0000 Uiso R . . . . .
H51 H 0.5101 0.4445 0.4467 0.0250 1.0000 Uiso R . . . . .
H61 H 0.1979 0.3663 0.9761 0.0201 1.0000 Uiso R . . . . .
H91 H 0.7339 0.3837 0.2594 0.0229 1.0000 Uiso R . . . . .
H31 H 0.14(2) 0.506(2) 0.824(14) 0.044(2) 1.0000 Uiso 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
Cu1 0.0081(2) 0.0137(3) 0.0225(3) 0.0005(3) -0.0028(2) 0.0005(2)
S2 0.0065(4) 0.0125(5) 0.0211(6) -0.0008(5) -0.0028(4) -0.0002(4)
O3 0.038(3) 0.0093(17) 0.040(3) 0.0045(17) 0.012(2) 0.0026(17)
O4 0.025(2) 0.0150(18) 0.027(2) 0.0016(17) 0.0023(18) 0.0009(15)
C1 0.013(2) 0.017(2) 0.023(3) -0.005(2) -0.0048(19) 0.0003(18)
C2 0.015(2) 0.012(2) 0.025(3) 0.003(2) -0.0019(19) -0.0001(17)
C5 0.017(2) 0.014(2) 0.019(3) 0.0028(19) -0.0035(19) -0.0017(18)
C6 0.011(2) 0.017(2) 0.020(3) 0.0046(19) -0.0058(18) 0.0009(17)
C7 0.0073(18) 0.011(2) 0.025(3) 0.0009(19) -0.0064(17) -0.0017(15)
C8 0.012(2) 0.015(2) 0.022(3) 0.001(2) -0.0041(18) -0.0007(17)
C9 0.016(2) 0.019(2) 0.018(3) 0.002(2) -0.0022(19) -0.0016(19)

_refine_ls_extinction_coef       11.0(10)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          4.45(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . S2 3_555 2.2940(16) yes
Cu1 . S2 1_655 2.2418(15) yes
Cu1 . S2 . 2.2436(14) yes
S2 . C7 . 1.781(5) yes
O3 . C2 . 1.301(7) yes
O3 . H31 . 0.83(2) no
O4 . C2 . 1.222(7) yes
C1 . C7 . 1.392(8) yes
C1 . C9 . 1.387(8) yes
C1 . H11 . 0.936 no
C2 . C8 . 1.485(8) yes
C5 . C8 . 1.383(8) yes
C5 . C9 . 1.391(8) yes
C5 . H51 . 0.935 no
C6 . C7 . 1.389(8) yes
C6 . C8 . 1.391(8) yes
C6 . H61 . 0.923 no
C9 . H91 . 0.926 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 3_555 Cu1 . S2 1_655 121.08(6) yes
S2 3_555 Cu1 . S2 . 116.30(6) yes
S2 1_655 Cu1 . S2 . 121.04(7) yes
Cu1 3_454 S2 . Cu1 . 100.72(5) yes
Cu1 3_454 S2 . Cu1 1_455 105.01(5) yes
Cu1 . S2 . Cu1 1_455 121.04(7) yes
Cu1 3_454 S2 . C7 . 102.3(2) yes
Cu1 . S2 . C7 . 109.71(16) yes
Cu1 1_455 S2 . C7 . 115.03(18) yes
C2 . O3 . H31 . 108(7) no
C7 . C1 . C9 . 120.1(5) yes
C7 . C1 . H11 . 119.8 no
C9 . C1 . H11 . 120.2 no
O3 . C2 . O4 . 123.4(6) yes
O3 . C2 . C8 . 114.6(5) yes
O4 . C2 . C8 . 122.1(5) yes
C8 . C5 . C9 . 119.1(5) yes
C8 . C5 . H51 . 120.9 no
C9 . C5 . H51 . 120.0 no
C7 . C6 . C8 . 119.3(5) yes
C7 . C6 . H61 . 119.8 no
C8 . C6 . H61 . 120.9 no
S2 . C7 . C1 . 120.0(4) yes
S2 . C7 . C6 . 120.0(4) yes
C1 . C7 . C6 . 120.0(5) yes
C2 . C8 . C6 . 118.9(5) yes
C2 . C8 . C5 . 119.9(5) yes
C6 . C8 . C5 . 121.2(5) yes
C5 . C9 . C1 . 120.3(6) yes
C5 . C9 . H91 . 119.4 no
C1 . C9 . H91 . 120.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 . H51 . O3 2_666 162 0.93 2.56 3.462(8) yes
C9 . H91 . O4 1_654 137 0.93 2.56 3.306(8) yes
O3 . H31 . O4 2_567 171(9) 0.827 1.787 2.606(8) yes


_iucr_refine_instructions_details 
;
#
# Punched on 28/03/19 at 17:47:47
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT CU   (     1 ,X'S,U'S)  UNTIL C    (     9 ) 
CONT H    (    31 ,X'S,U[ISO]) 
CONT EXTPARAM 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
END                                                                             
#
# Punched on 28/03/19 at 17:47:47
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H  NO #H U MULT   DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM 
REM TO ACTIVATE THE VIB RESTRAINTS, REMOVE LEADING REM 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 3) TO H(31) 
REST 0.044, 0.002 = H(31,U[ISO]) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_AgmSPhCO2Me
_database_code_depnum_ccdc_archive 'CCDC 2365809'
loop_
_audit_author_name
_audit_author_address
'Nathalie Guillou'
;CNRS
France
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_length_a                   34.338(8)
_cell_length_b                   11.608(2)
_cell_length_c                   4.3731(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1743.2(8)
_symmetry_space_group_name_H-M   Pnn2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y, z '
'x+1/2, -y+1/2, z+1/2 '
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 4 0.4835(3) 0.8365(7) 0.03782 1 2.2(2)
Ag2 Ag 4 0.5435(2) 0.9295(8) 0.459(4) 1 2.2(2)
S1 S 4 0.5058(6) 0.7472(13) 0.540(9) 1 2.2(2)
S2 S 4 0.5682(5) 1.0146(11) -0.041(11) 1 2.2(2)
C11 C 4 0.5515(6) 0.6714(13) 0.532(9) 1 2.2(2)
C12 C 4 0.5842(6) 0.7182(13) 0.677(9) 1 2.2(2)
C13 C 4 0.6198(6) 0.6592(13) 0.670(9) 1 2.2(2)
C14 C 4 0.6226(6) 0.5534(13) 0.519(9) 1 2.2(2)
C15 C 4 0.5900(6) 0.5066(13) 0.373(9) 1 2.2(2)
C16 C 4 0.5544(6) 0.5656(13) 0.380(9) 1 2.2(2)
C17 C 4 0.6548(6) 0.7094(13) 0.826(9) 1 2.2(2)
C18 C 4 0.6867(6) 0.8554(13) 1.098(9) 1 2.2(2)
O11 O 4 0.6859(6) 0.6538(13) 0.835(9) 1 2.2(2)
O12 O 4 0.6528(6) 0.8069(13) 0.947(9) 1 2.2(2)
H12 H 4 0.5823(6) 0.7900(13) 0.780(9) 1 4
H14 H 4 0.6468(6) 0.5134(13) 0.514(9) 1 4
H15 H 4 0.5919(6) 0.4348(13) 0.270(9) 1 4
H16 H 4 0.5322(6) 0.5338(13) 0.281(9) 1 4
H181 H 4 0.702(10) 0.90(5) 0.95(3) 1 4
H182 H 4 0.702(6) 0.844(14) 1.28(4) 1 4
H183 H 4 0.672(6) 0.928(13) 1.11(9) 1 4
C21 C 4 0.6061(5) 1.1218(11) -0.030(11) 1 2.2(2)
C22 C 4 0.6421(5) 1.0957(11) 0.103(11) 1 2.2(2)
C23 C 4 0.6715(5) 1.1791(11) 0.111(11) 1 2.2(2)
C24 C 4 0.6649(5) 1.2885(11) -0.013(11) 1 2.2(2)
C25 C 4 0.6289(5) 1.3145(11) -0.146(11) 1 2.2(2)
C26 C 4 0.5995(5) 1.2311(11) -0.155(11) 1 2.2(2)
C27 C 4 0.7101(5) 1.1512(11) 0.254(11) 1 2.2(2)
C28 C 4 0.7559(5) 1.1644(11) 0.649(11) 1 2.2(2)
O21 O 4 0.7338(5) 1.0879(11) 0.116(11) 1 2.2(2)
O22 O 4 0.7186(5) 1.1913(11) 0.511(11) 1 2.2(2)
H22 H 4 0.6465(5) 1.0215(11) 0.187(11) 1 4
H24 H 4 0.6849(5) 1.3450(11) -0.007(11) 1 4
H25 H 4 0.6245(5) 1.3887(11) -0.231(11) 1 4
H26 H 4 0.5750(5) 1.2488(11) -0.245(11) 1 4
H281 H 4 0.754(3) 1.18(2) 0.870(14) 1 4
H282 H 4 0.752(12) 1.237(4) 0.54(5) 1 4
H283 H 4 0.773(6) 1.12(3) 0.53(4) 1 4
####################################################################### 
# 
# 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_[Ag(SC6H4COOH]n
_database_code_depnum_ccdc_archive 'CCDC 2365804'
loop_
_audit_author_name
_audit_author_address
'Nathalie Guillou'
;CNRS
France
;
_audit_update_record             
;
2024-11-19 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

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

# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         'C7 H5 Ag O2 S'
_chemical_formula_sum            'C7 H5 Ag O2 S'
_chemical_formula_weight         261.05
_exptl_crystal_colour            colourless

_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           '[Ag(SC6H4COOH]n'
_cell_length_a                   4.5017(6)
_cell_length_b                   5.4687(6)
_cell_length_c                   29.799(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.698(13)
_cell_angle_gamma                90
_cell_volume                     732.08(14)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   P121/n1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, -z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, z+1/2 '


_exptl_crystal_description       polycrystalline
#=============================================================================


#  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          18360
_pd_meas_2theta_range_min        0.0015
_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     
'Thomson-Cox-Hastings pseudo-Voigt convoluted with  Stephens monoclinic  and  Circle Spherical Harmonic models'
_pd_proc_ls_background_function  'Chebychev polynomial function'



#  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        0.058
_pd_proc_ls_prof_wR_factor       0.066

#  Items related to LS refinement

_refine_ls_R_I_factor            0.032
_refine_ls_goodness_of_fit_all   11.20
_refine_ls_number_reflns         758
_refine_ls_number_structural_parameters 11
_refine_ls_number_profile_parameters 37


# 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        2.0
_pd_proc_2theta_range_max        42.0
_pd_proc_2theta_range_inc        0.004
_diffrn_radiation_wavelength     0.7289

_computing_structure_solution    TOPAS
_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
Ag Ag 4 0.5560(6) 0.6882(4) 0.76785(8) 1 3.66(8)
S S 4 0.4442(19) 1.0264(9) 0.71196(19) 1 3.66(8)
O1 O 4 0.792(4) 0.787(3) 0.5114(3) 1 3.66(8)
O2 O 4 0.905(3) 1.114(3) 0.5499(3) 1 3.66(8)
C1 C 4 0.433(4) 0.6044(19) 0.5783(3) 1 3.66(8)
C2 C 4 0.600(3) 0.8193(19) 0.5839(2) 1 3.66(8)
C3 C 4 0.604(2) 0.9477(15) 0.6246(2) 1 3.66(8)
C4 C 4 0.440(2) 0.8613(11) 0.6597(2) 1 3.66(8)
C5 C 4 0.272(3) 0.6464(14) 0.6541(3) 1 3.66(8)
C6 C 4 0.269(4) 0.5180(17) 0.6134(3) 1 3.66(8)
C8 C 4 0.776(3) 0.912(2) 0.5463(2) 1 3.66(8)
H1 H 4 0.430(4) 0.517(2) 0.5507(3) 1 4
H3 H 4 0.717(2) 1.0935(16) 0.6284(2) 1 4
H5 H 4 0.161(3) 0.5878(14) 0.6779(3) 1 4
H6 H 4 0.155(4) 0.3722(19) 0.6096(3) 1 4
H2 H 4 1.011(3) 1.169(3) 0.5274(3) 1 4

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

S C4 1.799(8)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

C2 C1 C6 120.0(1)
####################################################################### 
# 
# 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_[Cu(SC6H4COOCH3]n
_database_code_depnum_ccdc_archive 'CCDC 2365808'
loop_
_audit_author_name
_audit_author_address
'Nathalie Guillou'
;CNRS
France
;
_audit_update_record             
;
2024-11-19 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

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

# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         'C8 H7 Cu O2 S'
_chemical_formula_sum            'C8 H7 Cu O2 S'
_chemical_formula_weight         230.72
_exptl_crystal_colour            colourless

_cell_formula_units_Z            8
_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           '[Cu(SC6H4COOCH3]n'
_cell_length_a                   34.723(6)
_cell_length_b                   11.8440(15)
_cell_length_c                   3.9931(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1642.2(6)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   Pnn2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y, z '
'x+1/2, -y+1/2, z+1/2 '

_exptl_crystal_description       polycrystalline
#=============================================================================

#  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          13819
_pd_meas_2theta_range_min        0.0005
_pd_meas_2theta_range_max        55.2725
_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 function'
_pd_proc_ls_background_function  'Chebychev polynomial function and one 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        0.047
_pd_proc_ls_prof_wR_factor       0.056

#  Items related to LS refinement

_refine_ls_R_I_factor            0.043
_refine_ls_goodness_of_fit_all   8.13
_refine_ls_number_reflns         316
_refine_ls_number_structural_parameters 12
_refine_ls_number_profile_parameters 18


# 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        1.6
_pd_proc_2theta_range_max        25.0
_pd_proc_2theta_range_inc        0.004
_diffrn_radiation_wavelength     0.6714

_computing_structure_solution    TOPAS
_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 0.4825(3) 0.8249(12) 0.03782 1 0.00054
Cu2 Cu 4 0.5394(2) 1.0000(13) 0.540(16) 1 0.00054
S1 S 4 0.5221(4) 0.8170(11) 0.537(14) 1 0.00054
S2 S 4 0.5701(3) 1.0409(12) 0.025(12) 1 0.00054
C11 C 4 0.5629(4) 0.7251(11) 0.594(14) 1 0.00054
C12 C 4 0.5985(4) 0.7700(11) 0.690(14) 1 0.00054
C13 C 4 0.6302(4) 0.6986(11) 0.734(14) 1 0.00054
C14 C 4 0.6263(4) 0.5822(11) 0.682(14) 1 0.00054
C15 C 4 0.5906(4) 0.5373(11) 0.587(14) 1 0.00054
C16 C 4 0.5589(4) 0.6088(11) 0.543(14) 1 0.00054
C17 C 4 0.6684(4) 0.7467(11) 0.836(14) 1 0.00054
C18 C 4 0.7334(4) 0.7873(11) 0.741(14) 1 0.00054
O11 O 4 0.6721(4) 0.7927(11) 1.116(14) 1 0.00054
O12 O 4 0.6965(4) 0.7408(11) 0.642(14) 1 0.00054
H12 H 4 0.6012(4) 0.8490(11) 0.725(14) 1 4
H14 H 4 0.6478(4) 0.5337(11) 0.712(14) 1 4
H15 H 4 0.5880(4) 0.4584(11) 0.552(14) 1 4
H16 H 4 0.5347(4) 0.5783(11) 0.478(14) 1 4
C21 C 4 0.6079(3) 1.1397(12) 0.122(12) 1 0.00054
C22 C 4 0.6399(3) 1.1045(12) 0.307(12) 1 0.00054
C23 C 4 0.6693(3) 1.1813(12) 0.383(12) 1 0.00054
C24 C 4 0.6666(3) 1.2933(12) 0.273(12) 1 0.00054
C25 C 4 0.6346(3) 1.3285(12) 0.088(12) 1 0.00054
C26 C 4 0.6052(3) 1.2517(12) 0.013(12) 1 0.00054
C27 C 4 0.7037(3) 1.1436(12) 0.581(12) 1 0.00054
C28 C 4 0.7625(3) 1.0487(12) 0.637(12) 1 0.00054
O21 O 4 0.7067(3) 1.1705(12) 0.883(12) 1 0.00054
O22 O 4 0.7293(3) 1.0852(12) 0.445(12) 1 0.00054
H22 H 4 0.6418(3) 1.0285(12) 0.381(12) 1 4
H24 H 4 0.6866(3) 1.3454(12) 0.325(12) 1 4
H25 H 4 0.6328(3) 1.4045(12) 0.014(12) 1 4
H26 H 4 0.5834(3) 1.2756(12) -0.113(12) 1 4
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

Cu1 S1 2.43(5)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

C12 C11 C16 120.0(1)
