# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Ag-MOCP-Tz
_database_code_depnum_ccdc_archive 'CCDC 2069516'
loop_
_audit_author_name
_audit_author_address
'Zou Yingbing'
;fujian Normal University
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Ag3THZ2NO3
_chemical_formula_moiety         'C4 H4 Ag3 N6, N O3'
_chemical_formula_sum            'C4 H4 Ag3 N7 O3'
_chemical_formula_weight         521.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag C N H'
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'
Ag Ag -0.8971 1.1015 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   14.217(3)
_cell_length_b                   5.5621(8)
_cell_length_c                   14.732(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.85(2)
_cell_angle_gamma                90
_cell_volume                     1020.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    294.0(3)
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      3.9720
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    5.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.803
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5142
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.335
_diffrn_reflns_theta_min         4.008
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  51.00   1.00   30.84    --   10.21 -19.00 120.00  121
  2  ω    -31.00  90.00   1.00   30.84    --   10.21  19.00 150.00  121
  3  ω    -70.00 -39.00   1.00   30.84    --   10.21 -19.00 -30.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261242000
_diffrn_orient_matrix_UB_12      -0.0858776000
_diffrn_orient_matrix_UB_13      0.0400164000
_diffrn_orient_matrix_UB_21      -0.0313085000
_diffrn_orient_matrix_UB_22      0.0380743000
_diffrn_orient_matrix_UB_23      0.0230508000
_diffrn_orient_matrix_UB_31      -0.0397952000
_diffrn_orient_matrix_UB_32      -0.0861146000
_diffrn_orient_matrix_UB_33      -0.0297802000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1360
_reflns_number_total             1692
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1692
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+22.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.24484(8) 0.1245(2) -0.25092(7) 0.0398(3) Uani 1 1 d . . . . .
Ag2 Ag 0.03737(8) 0.3638(2) 0.20488(8) 0.0397(3) Uani 1 1 d . . . . .
Ag4 Ag 0.0000 0.0000 0.0000 0.0404(4) Uani 1 2 d S T P . .
Ag3 Ag 0.5000 0.0000 0.5000 0.0382(4) Uani 1 2 d S T P . .
N3 N 0.2004(7) 0.344(2) 0.3334(7) 0.029(2) Uani 1 1 d . . . . .
O1 O -0.0507(9) 0.051(2) 0.2938(8) 0.059(3) Uani 1 1 d . . . . .
O3 O -0.0454(8) -0.345(2) 0.2924(8) 0.054(3) Uani 1 1 d . . . . .
N7 N -0.0261(8) -0.138(2) 0.2709(8) 0.035(3) Uani 1 1 d . . . . .
N4 N -0.0942(7) 0.4317(19) 0.0472(7) 0.026(2) Uani 1 1 d . U . . .
N5 N -0.1096(7) 0.2785(19) -0.0277(7) 0.029(2) Uani 1 1 d . . . . .
C3 C -0.1633(9) 0.606(2) 0.0029(9) 0.029(3) Uani 1 1 d . . . . .
H3 H -0.1701 0.7389 0.0376 0.035 Uiso 1 1 calc R . . . .
N6 N -0.1881(7) 0.353(2) -0.1174(7) 0.027(2) Uani 1 1 d . . . . .
C4 C -0.2220(9) 0.568(2) -0.0974(10) 0.030(3) Uani 1 1 d . . . . .
H4 H -0.2758 0.6671 -0.1452 0.036 Uiso 1 1 calc R . . . .
N1 N 0.3644(7) 0.224(2) 0.4375(7) 0.028(2) Uani 1 1 d . . . . .
N2 N 0.2728(7) 0.1683(19) 0.3545(7) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.3523(11) 0.436(2) 0.4726(9) 0.033(3) Uani 1 1 d . . . . .
H1 H 0.4048 0.5165 0.5299 0.040 Uiso 1 1 calc R . . . .
C2 C 0.2474(10) 0.516(2) 0.4090(9) 0.033(3) Uani 1 1 d . . . . .
H2 H 0.2160 0.6563 0.4164 0.040 Uiso 1 1 calc R . . . .
O2 O 0.0231(8) -0.128(2) 0.2184(8) 0.048(2) Uani 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 N6 2.147(10) . ?
Ag1 N2 2.134(10) 3 ?
Ag2 N3 2.176(9) . ?
Ag2 N4 2.201(9) . ?
Ag4 N5 2.093(9) 3 ?
Ag4 N5 2.093(9) . ?
Ag3 N1 2.097(9) . ?
Ag3 N1 2.097(9) 3_656 ?
N3 N2 1.340(14) . ?
N3 C2 1.375(16) . ?
O1 N7 1.203(16) . ?
O3 N7 1.258(17) . ?
N7 O2 1.271(16) . ?
N4 N5 1.325(13) . ?
N4 C3 1.309(16) . ?
N5 N6 1.319(13) . ?
C3 C4 1.317(17) . ?
N6 C4 1.373(16) . ?
N1 N2 1.322(12) . ?
N1 C1 1.332(17) . ?
N2 Ag1 2.134(10) 3 ?
C1 C2 1.398(18) . ?

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
N2 Ag1 N6 164.9(4) 3 . ?
N3 Ag2 N4 158.9(4) . . ?
N5 Ag4 N5 180.0 . 3 ?
N1 Ag3 N1 180.0 . 3_656 ?
N2 N3 Ag2 128.0(8) . . ?
N2 N3 C2 107.5(9) . . ?
C2 N3 Ag2 124.4(8) . . ?
O1 N7 O3 126.8(12) . . ?
O1 N7 O2 116.8(14) . . ?
O3 N7 O2 116.4(12) . . ?
N5 N4 Ag2 118.9(7) . . ?
C3 N4 Ag2 134.8(9) . . ?
C3 N4 N5 106.2(9) . . ?
N4 N5 Ag4 120.3(7) . . ?
N6 N5 Ag4 128.2(7) . . ?
N6 N5 N4 110.6(9) . . ?
N4 C3 C4 110.9(12) . . ?
N5 N6 Ag1 119.6(8) . . ?
N5 N6 C4 105.9(9) . . ?
C4 N6 Ag1 134.2(8) . . ?
C3 C4 N6 106.4(10) . . ?
N2 N1 Ag3 123.7(8) . . ?
N2 N1 C1 108.1(10) . . ?
C1 N1 Ag3 128.2(8) . . ?
N3 N2 Ag1 122.1(7) . 3 ?
N1 N2 Ag1 126.8(7) . 3 ?
N1 N2 N3 110.4(9) . . ?
N1 C1 C2 108.6(11) . . ?
N3 C2 C1 105.3(12) . . ?

_olex2_submission_original_sample_id FJU-301
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.617
