# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_AGU
_database_code_depnum_ccdc_archive 'CCDC 2089744'
loop_
_audit_author_name
_audit_author_address
'Vassilis Psycharis'
;Institute of Nanoscience and Nanotechology  NCSR Demokritos
Greece
;
_audit_update_record             
;
2021-08-07 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Ag 1+)2,(N O3 1-)2,(C H4 N2 O)2'
_chemical_formula_sum            'C2 H8 Ag2 N6 O8'
_chemical_formula_weight         459.88

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   6.25090(10)
_cell_length_b                   16.8667(4)
_cell_length_c                   10.2467(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.1910(10)
_cell_angle_gamma                90
_cell_volume                     1055.97(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    14288
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.47

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.760
_shelx_estimated_absorpt_T_min   0.315
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14437
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.158
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2294
_reflns_number_gt                2149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+1.9062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2294
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.64857(4) 0.30662(2) 0.72310(2) 0.03035(7) Uani 1 1 d . . . . .
Ag2 Ag 0.59385(4) 0.46603(2) 0.20255(2) 0.03234(8) Uani 1 1 d . . . . .
N1 N 0.6962(4) 0.42675(13) 0.5111(2) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.6239(5) 0.36457(14) 0.4569(2) 0.0491(7) Uani 1 1 d . . . . .
O2 O 0.7376(4) 0.43268(13) 0.63617(19) 0.0315(5) Uani 1 1 d . . . . .
O3 O 0.7308(4) 0.48511(12) 0.4431(2) 0.0348(5) Uani 1 1 d . . . . .
N2 N 0.6373(4) 0.32894(13) 1.0180(2) 0.0222(5) Uani 1 1 d . . . . .
O4 O 0.6266(4) 0.32674(12) 1.13860(19) 0.0290(4) Uani 1 1 d . . . . .
O5 O 0.6647(4) 0.39305(12) 0.9640(2) 0.0327(5) Uani 1 1 d . . . . .
O6 O 0.6236(4) 0.26535(12) 0.9526(2) 0.0328(5) Uani 1 1 d . . . . .
O7 O 0.8220(3) 0.56842(11) 0.15888(18) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.8362(4) 0.63427(15) 0.2160(3) 0.0199(5) Uani 1 1 d . . . . .
N3 N 0.7640(4) 0.64533(15) 0.3310(2) 0.0250(5) Uani 1 1 d . . . . .
N4 N 0.9229(4) 0.69743(14) 0.1655(3) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.6344(4) 0.11519(16) 0.6857(2) 0.0199(5) Uani 1 1 d . . . . .
O8 O 0.6207(3) 0.18012(11) 0.62760(18) 0.0227(4) Uani 1 1 d . . . . .
N5 N 0.7057(4) 0.04886(14) 0.6284(2) 0.0233(5) Uani 1 1 d . . . . .
N6 N 0.5846(5) 0.10433(16) 0.8050(2) 0.0284(5) Uani 1 1 d . . . . .
H5B H 0.656(6) 0.005(2) 0.653(3) 0.029(9) Uiso 1 1 d . . . . .
H3B H 0.808(5) 0.685(2) 0.378(3) 0.023(8) Uiso 1 1 d . . . . .
H5A H 0.693(6) 0.052(2) 0.550(4) 0.029(9) Uiso 1 1 d . . . . .
H3A H 0.749(6) 0.604(2) 0.369(3) 0.031(9) Uiso 1 1 d . . . . .
H4B H 0.897(6) 0.740(2) 0.197(3) 0.031(9) Uiso 1 1 d . . . . .
H6B H 0.609(6) 0.056(2) 0.844(4) 0.042(10) Uiso 1 1 d . . . . .
H6A H 0.540(6) 0.141(2) 0.840(4) 0.040(10) Uiso 1 1 d . . . . .
H4A H 0.935(6) 0.694(2) 0.089(4) 0.031(9) Uiso 1 1 d . . . . .


_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
Ag1 O8 2.3385(18) . ?
Ag1 O2 2.415(2) . ?
Ag1 O6 2.489(2) . ?
Ag2 O7 2.3423(19) . ?
Ag2 N5 2.398(3) 4_565 ?
Ag2 O3 2.453(2) . ?
Ag2 O4 2.459(2) 1_554 ?
N1 O1 1.228(3) . ?
N1 O3 1.251(3) . ?
N1 O2 1.257(3) . ?
N2 O5 1.243(3) . ?
N2 O4 1.252(3) . ?
N2 O6 1.258(3) . ?
O4 Ag2 2.459(2) 1_556 ?
O7 C1 1.250(3) . ?
C1 N4 1.347(3) . ?
C1 N3 1.361(3) . ?
C2 O8 1.241(3) . ?
C2 N6 1.336(3) . ?
C2 N5 1.380(3) . ?
N5 Ag2 2.398(3) 4_666 ?

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
O8 Ag1 O2 130.66(7) . . ?
O8 Ag1 O6 97.25(6) . . ?
O2 Ag1 O6 131.29(7) . . ?
O7 Ag2 N5 129.27(7) . 4_565 ?
O7 Ag2 O3 89.88(7) . . ?
N5 Ag2 O3 116.55(8) 4_565 . ?
O7 Ag2 O4 124.42(7) . 1_554 ?
N5 Ag2 O4 87.20(8) 4_565 1_554 ?
O3 Ag2 O4 111.22(7) . 1_554 ?
O1 N1 O3 120.7(2) . . ?
O1 N1 O2 120.4(2) . . ?
O3 N1 O2 118.9(2) . . ?
N1 O2 Ag1 106.99(16) . . ?
N1 O3 Ag2 113.08(17) . . ?
O5 N2 O4 120.4(2) . . ?
O5 N2 O6 120.3(2) . . ?
O4 N2 O6 119.2(2) . . ?
N2 O4 Ag2 105.04(15) . 1_556 ?
N2 O6 Ag1 104.72(16) . . ?
C1 O7 Ag2 123.49(17) . . ?
O7 C1 N4 121.2(2) . . ?
O7 C1 N3 121.6(2) . . ?
N4 C1 N3 117.2(2) . . ?
O8 C2 N6 123.7(3) . . ?
O8 C2 N5 120.5(2) . . ?
N6 C2 N5 115.9(2) . . ?
C2 O8 Ag1 127.79(16) . . ?
C2 N5 Ag2 110.25(17) . 4_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O3 0.82(4) 2.15(4) 2.961(3) 171(3) .
N3 H3B N2 0.83(4) 2.65(4) 3.459(3) 165(3) 2_656
N3 H3B O4 0.83(4) 2.44(3) 3.136(3) 141(3) 2_656
N3 H3B O6 0.83(4) 2.17(4) 2.975(3) 162(3) 2_656
N4 H4A O8 0.81(4) 2.18(4) 2.972(3) 165(3) 2_655
N4 H4B O1 0.82(4) 2.61(4) 3.074(3) 118(3) 2_655
N4 H4B O4 0.82(4) 2.26(4) 3.024(3) 155(3) 2_656
N5 H5A O7 0.80(4) 2.14(4) 2.931(3) 175(3) 2_645
N5 H5B O2 0.85(4) 2.45(4) 3.070(3) 130(3) 2_646
N5 H5B O5 0.85(4) 2.62(3) 2.964(3) 106(3) 2_646
N6 H6A O6 0.80(4) 2.39(4) 3.093(3) 147(4) .
N6 H6B O2 0.90(4) 2.29(4) 3.114(3) 152(3) 2_646
N6 H6B O3 0.90(4) 2.51(4) 3.284(3) 145(3) 2_646

_refine_diff_density_max         0.913
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.090

_shelxl_version_number           2014/6



