# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_C6_H10_Cu_N_O6
_database_code_depnum_ccdc_archive 'CCDC 2039398'
loop_
_audit_author_name
_audit_author_address
'Kai Tao'
;Zhejiang University
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-06-20 downloaded from the CCDC.
;

# phase info for C6 H10 Cu N O6 follows
_pd_phase_name                   'C6 H10 Cu N O6'
_cell_length_a                   9.240288
_cell_length_b                   14.262949
_cell_length_c                   7.196686
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     948.478
_exptl_crystal_density_diffrn    1.7200
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C1 C 0.514(6) 0.511(4) 1.040(11) 1.000 Uiso 0.068 4
C2 C 0.403(6) 0.682(5) 0.784(8) 1.000 Uiso 0.068(8) 4
C3 C 0.514(6) 0.705(4) 0.937(9) 1.000 Uiso 0.068 4
C4 C 0.570(6) 0.604(5) 0.960(9) 1.000 Uiso 0.068 4
C5 C 0.366(6) 0.542(5) 1.116(7) 1.000 Uiso 0.068 4
C6 C 0.583(4) 0.412(3) 1.041(12) 1.000 Uiso 0.068 4
Cu Cu 0.2344(8) 0.6419(6) 0.5196(12) 1.000 Uiso 0.016(3) 4
N2 N 0.510(4) 0.7977(28) 1.027(9) 1.000 Uiso 0.068 4
O1 O 0.229(5) 0.5044(31) 1.107(5) 1.000 Uiso 0.068 4
O2 O 0.411(5) 0.584(3) 1.267(5) 1.000 Uiso 0.068 4
O3 O 0.390(5) 0.646(4) 0.612(5) 1.000 Uiso 0.068 4
O4 O 0.272(6) 0.7151(28) 0.815(5) 1.000 Uiso 0.068 4
O5 O 0.502(4) 0.3322(25) 1.031(7) 1.000 Uiso 0.068 4
O6 O 0.718(4) 0.4443(22) 1.048(5) 1.000 Uiso 0.068 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 24
Cu 4
N 4
O 24

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C6 Cu N O6'
_chemical_formula_weight         245.61
####################################################################### 
# 
# 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_C6_H9_Cl2_N_O6_Zn
_database_code_depnum_ccdc_archive 'CCDC 2039399'
loop_
_audit_author_name
_audit_author_address
'Kai Tao'
;Zhejiang University
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-06-20 downloaded from the CCDC.
;

# phase info for C6 H9 Cl2 N O6 Zn follows
_pd_phase_name                   'C6 H9 Cl2 N O6 Zn'
_cell_length_a                   14.308908
_cell_length_b                   9.259383
_cell_length_c                   7.287186
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     965.491
_exptl_crystal_density_diffrn    2.0017
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C1 C 0.06460 0.66380 0.96530 1.000 Uiso 0.051 4
C2 C 0.04750 0.77690 0.81500 1.000 Uiso 0.051 4
C3 C 0.14230 0.82280 0.73600 1.000 Uiso 0.051 4
C4 C 0.21950 0.71090 0.77340 1.000 Uiso 0.051 4
C5 C 0.21190 0.60260 0.61500 1.000 Uiso 0.051 4
C6 C 0.31380 0.78660 0.73900 1.000 Uiso 0.051 4
Cla Cl 0.29830 0.81750 0.18400 1.000 Uiso 0.349 4
N N -0.01750 0.74100 0.66700 1.000 Uiso 0.051 4
O1 O 0.04000 0.52380 0.93550 1.000 Uiso 0.051 4
O2 O 0.06870 0.71070 1.12090 1.000 Uiso 0.051 4
O3 O 0.14310 0.62200 0.48910 1.000 Uiso 0.051 4
O4 O 0.32400 0.93130 0.70700 1.000 Uiso 0.051 4
O5 O 0.25510 0.49000 0.61890 1.000 Uiso 0.051 4
O6 O 0.38240 0.69410 0.68500 1.000 Uiso 0.051 4
Zna Zn 0.38840 0.50380 0.73540 1.000 Uiso 0.048 4
Hn1 H -0.009(18) 0.764(26) 0.534(8) 1.000 Uiso 0.010 4
H H 0.014(11) 0.741(27) 1.197(27) 1.000 Uiso 0.010 4
None H 0.110(16) 0.765(23) 0.638(18) 1.000 Uiso 0.010 4
None H 0.155(13) 0.919(10) 0.793(27) 1.000 Uiso 0.010 4
None H 0.217(16) 0.646(22) 0.883(21) 1.000 Uiso 0.010 4
None H 0.281(12) 0.883(24) 0.619(25) 1.000 Uiso 0.010 4
None H 0.106(13) 0.683(20) 0.402(21) 1.000 Uiso 0.010 4
Hn2 H -0.053(12) 0.808(19) 0.748(27) 1.000 Uiso 0.010 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 24
H 32
Cl 4
N 4
O 24
Zn 4

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C6 H8 Cl N O6 Zn'
_chemical_formula_weight         290.96
####################################################################### 
# 
# 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_C10_H14_Ag_N2_O8
_database_code_depnum_ccdc_archive 'CCDC 2039400'
loop_
_audit_author_name
_audit_author_address
'Kai Tao'
;Zhejiang University
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-06-20 downloaded from the CCDC.
;

# phase info for C10 H14 Ag N2 O8 follows
_pd_phase_name                   'C10 H14 Ag N2 O8'
_cell_length_a                   14.662466
_cell_length_b                   5.849111
_cell_length_c                   14.418968
_cell_angle_alpha                90.7542
_cell_angle_beta                 127.3282
_cell_angle_gamma                69.8607
_cell_volume                     890.941
_exptl_crystal_density_diffrn    2.9679
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ag Ag 0.900(3) -0.673(7) 0.4549(28) 1.000 Uiso 0.067(18) 2
C C 1.03043 -0.13721 0.79612 1.000 Uiso 0.033 2
C1 C 1.09708 -0.42356 0.86157 1.000 Uiso 0.033 2
C2 C 1.15885 -0.44319 0.73771 1.000 Uiso 0.033 2
C3 C 0.83189 0.23908 0.69751 1.000 Uiso 0.033 2
C4 C 1.27748 -0.57357 0.75038 1.000 Uiso 0.033 2
C5 C 0.77428 0.42463 0.58423 1.000 Uiso 0.033 2
C6 C 0.84123 -0.17584 0.73261 1.000 Uiso 0.033 2
C7 C 1.07377 -0.72885 0.74053 1.000 Uiso 0.033 2
C8 C 1.13688 -0.94226 0.70873 1.000 Uiso 0.033 2
C9 C 0.75898 -0.02709 0.76341 1.000 Uiso 0.033 2
H H 0.78107 -0.24159 0.65194 1.000 Uiso 0.033 2
H1 H 0.97934 -0.59359 0.65526 1.000 Uiso 0.033 2
H2 H 1.06950 -0.10959 0.75310 1.000 Uiso 0.033 2
H3 H 1.02491 -0.47684 0.84964 1.000 Uiso 0.033 2
H4 H 1.05511 -0.02899 0.86619 1.000 Uiso 0.033 2
H5 H 1.17449 -0.45263 0.96015 1.000 Uiso 0.033 2
H6 H 1.05652 -0.81306 0.79381 1.000 Uiso 0.033 2
H7 H 0.92408 -0.34440 0.80972 1.000 Uiso 0.033 2
H8 H 0.90978 0.27968 0.77676 1.000 Uiso 0.033 2
H9 H 1.15262 -0.25638 0.75848 1.000 Uiso 0.033 2
H10 H 0.75742 0.27283 0.70570 1.000 Uiso 0.033 2
H11 H 1.07434 -0.40946 0.64120 1.000 Uiso 0.033 2
H12 H 1.24318 -0.72170 0.88500 1.000 Uiso 0.033 2
H13 H 0.86370 -0.04453 0.61974 1.000 Uiso 0.033 2
N N 1.15301 -0.59305 0.81402 1.000 Uiso 0.033 2
N1 N 0.88829 -0.02962 0.70178 1.000 Uiso 0.033 2
O O 0.80383 0.01440 0.86221 1.000 Uiso 0.033 2
O1 O 1.22271 -0.95495 0.71042 1.000 Uiso 0.033 2
O2 O 0.80434 0.35527 0.52299 1.000 Uiso 0.033 2
O3 O 1.37427 -0.54181 0.82084 1.000 Uiso 0.033 2
O4 O 1.27882 -0.72145 0.69045 1.000 Uiso 0.033 2
O5 O 0.69589 0.64095 0.54910 1.000 Uiso 0.033 2
O6 O 0.64299 0.06118 0.68620 1.000 Uiso 0.033 2
O7 O 1.10329 -1.11295 0.68260 1.000 Uiso 0.033 2
Ag1 Ag 0.859(4) -0.184(8) 0.516(4) 1.000 Uiso 0.150(22) 2
C10 C 0.50091 0.90515 0.85281 1.000 Uiso -0.042 2
C11 C 0.40175 0.81759 0.74758 1.000 Uiso -0.042 2
C12 C 0.54583 0.71970 0.70446 1.000 Uiso -0.042 2
C13 C 0.69829 0.95151 0.95408 1.000 Uiso -0.042 2
C14 C 0.58754 0.59192 0.63561 1.000 Uiso -0.042 2
C15 C 0.67078 1.15706 1.01122 1.000 Uiso -0.042 2
C16 C 0.50789 1.20900 0.74934 1.000 Uiso -0.042 2
C17 C 0.34245 0.69834 0.56136 1.000 Uiso -0.042 2
C18 C 0.34661 0.83417 0.47627 1.000 Uiso -0.042 2
C19 C 0.44614 1.20499 0.61784 1.000 Uiso -0.042 2
H14 H 0.42921 1.31772 0.75021 1.000 Uiso -0.042 2
H15 H 0.24943 0.80781 0.53997 1.000 Uiso -0.042 2
H16 H 0.56408 0.75779 0.94003 1.000 Uiso -0.042 2
H17 H 0.31391 0.98784 0.67502 1.000 Uiso -0.042 2
H18 H 0.44689 1.08191 0.86055 1.000 Uiso -0.042 2
H19 H 0.37609 0.70977 0.78403 1.000 Uiso -0.042 2
H20 H 0.34693 0.51090 0.54280 1.000 Uiso -0.042 2
H21 H 0.57015 1.30977 0.78108 1.000 Uiso -0.042 2
H22 H 0.75961 0.97989 0.93858 1.000 Uiso -0.042 2
H23 H 0.63152 0.67168 0.80256 1.000 Uiso -0.042 2
H24 H 0.75326 0.76339 1.01952 1.000 Uiso -0.042 2
H25 H 0.50209 0.92709 0.66660 1.000 Uiso -0.042 2
H26 H 0.49125 0.47173 0.73555 1.000 Uiso -0.042 2
H27 H 0.60866 0.82301 0.79990 1.000 Uiso -0.042 2
N2 N 0.44979 0.65690 0.69210 1.000 Uiso -0.042 2
N3 N 0.58270 0.95704 0.83550 1.000 Uiso -0.042 2
O8 O 0.33313 1.25663 0.53952 1.000 Uiso -0.042 2
O9 O 0.29713 1.06260 0.43985 1.000 Uiso -0.042 2
O10 O 0.57646 1.35615 0.94611 1.000 Uiso -0.042 2
O11 O 0.57018 0.40971 0.59944 1.000 Uiso -0.042 2
O12 O 0.63811 0.67612 0.61225 1.000 Uiso -0.042 2
O13 O 0.73764 1.13045 1.12067 1.000 Uiso -0.042 2
O14 O 0.51046 1.15467 0.58747 1.000 Uiso -0.042 2
O15 O 0.40406 0.71302 0.44414 1.000 Uiso -0.042 2

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 40
H 56
Ag 4
N 8
O 32

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            2
_chemical_formula_sum            'C20 H28 Ag2 N4 O16'
_chemical_formula_weight         796.19
