# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_zn3isoani_f1
_database_code_depnum_ccdc_archive 'CCDC 2412031'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 N4 O4 Zn, 4[H2O]'
_chemical_formula_sum            'C12 H18 N4 O8 Zn'
_chemical_formula_weight         411.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 '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      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   15.5877(10)
_cell_length_b                   15.5877(10)
_cell_length_c                   6.1552(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1295.2(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.811
_diffrn_reflns_theta_max         20.811
_diffrn_reflns_theta_min         2.613
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1584
_reflns_number_total             1798
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.095(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1798
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0769
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Rotating group:
 N4(H4A,H4B), N3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C4(H4), C11(H11), C10(H10), C5(H5), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Zn1 Zn 0.33344(6) 0.16733(7) 0.27050(19) 0.0218(3) Uani 1 1 d . . . . .
O1 O 0.2470(4) 0.0596(4) 0.4710(9) 0.0280(15) Uani 1 1 d . . . . .
O3 O 0.4199(4) 0.2696(4) 0.4701(9) 0.0206(14) Uani 1 1 d . . . . .
O4 O 0.4589(4) 0.3733(4) 0.1857(10) 0.0383(18) Uani 1 1 d . . . . .
O2 O 0.2080(4) -0.0371(5) 0.1882(10) 0.0357(17) Uani 1 1 d . . . . .
N1 N -0.0555(5) -0.2343(5) 0.7465(10) 0.0157(15) Uani 1 1 d . U . . .
N2 N 0.7179(5) 0.5670(5) 0.7466(11) 0.0256(18) Uani 1 1 d . . . . .
C9 C 0.6183(6) 0.5277(6) 0.4359(13) 0.0208(19) Uani 1 1 d . . . . .
N4 N 0.6041(6) 0.5625(5) 0.2372(10) 0.0325(19) Uani 1 1 d . U . . .
H4A H 0.543273 0.553685 0.227954 0.039 Uiso 1 1 d R U . . .
H4B H 0.646766 0.626998 0.227477 0.039 Uiso 1 1 d R U . . .
C2 C 0.1063(6) -0.0972(6) 0.5051(14) 0.0189(18) Uani 1 1 d . . . . .
C6 C 0.0469(6) -0.1954(6) 0.4353(14) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.0659(5) -0.2303(5) 0.2401(11) 0.032(2) Uani 1 1 d . . . . .
H3A H 0.013167 -0.287370 0.198886 0.038 Uiso 1 1 d R U . . .
H3B H 0.078118 -0.185608 0.136580 0.038 Uiso 1 1 d R U . . .
C12 C 0.5894(6) 0.4072(6) 0.6882(15) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.553135 0.339902 0.732826 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5637(6) 0.4300(6) 0.4981(15) 0.0228(19) Uani 1 1 d . . . . .
C4 C 0.0022(6) -0.1385(6) 0.8102(14) 0.023(2) Uani 1 1 d . . . . .
H4 H -0.015122 -0.118375 0.940816 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6655(6) 0.4739(6) 0.8284(16) 0.025(2) Uani 1 1 d . . . . .
H11 H 0.678659 0.455377 0.966079 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6994(6) 0.5945(6) 0.5596(13) 0.023(2) Uani 1 1 d . . . . .
H10 H 0.741219 0.660046 0.508259 0.027 Uiso 1 1 calc R U . . .
C5 C -0.0301(6) -0.2602(6) 0.5666(13) 0.027(2) Uani 1 1 d . . . . .
H5 H -0.066853 -0.327753 0.523588 0.032 Uiso 1 1 calc R U . . .
C3 C 0.0812(6) -0.0709(6) 0.7021(15) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.119956 -0.005770 0.758203 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4754(6) 0.3568(7) 0.3781(15) 0.0222(19) Uani 1 1 d . . . . .
C1 C 0.1958(6) -0.0191(7) 0.3702(16) 0.020(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
Zn1 O1 1.973(6) . ?
Zn1 O3 1.928(5) . ?
Zn1 N1 2.018(6) 2_554 ?
Zn1 N2 2.062(7) 2_654 ?
O1 C1 1.245(10) . ?
O3 C7 1.319(10) . ?
O4 C7 1.265(10) . ?
O2 C1 1.193(10) . ?
N1 C4 1.360(10) . ?
N1 C5 1.307(10) . ?
N2 C11 1.357(10) . ?
N2 C10 1.310(9) . ?
C9 N4 1.399(10) . ?
C9 C8 1.376(11) . ?
C9 C10 1.395(11) . ?
N4 H4A 0.8895 . ?
N4 H4B 0.8879 . ?
C2 C6 1.403(11) . ?
C2 C3 1.397(11) . ?
C2 C1 1.555(12) . ?
C6 N3 1.410(10) . ?
C6 C5 1.379(12) . ?
N3 H3A 0.8945 . ?
N3 H3B 0.8911 . ?
C12 H12 0.9500 . ?
C12 C8 1.342(10) . ?
C12 C11 1.414(12) . ?
C8 C7 1.473(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.330(11) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?

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
O1 Zn1 N1 102.2(2) . 2_554 ?
O1 Zn1 N2 119.1(3) . 2_654 ?
O3 Zn1 O1 101.7(2) . . ?
O3 Zn1 N1 123.1(2) . 2_554 ?
O3 Zn1 N2 101.9(2) . 2_654 ?
N1 Zn1 N2 109.7(3) 2_554 2_654 ?
C1 O1 Zn1 110.8(6) . . ?
C7 O3 Zn1 113.9(5) . . ?
C4 N1 Zn1 121.1(6) . 3 ?
C5 N1 Zn1 122.1(6) . 3 ?
C5 N1 C4 116.6(7) . . ?
C11 N2 Zn1 115.2(6) . 3_665 ?
C10 N2 Zn1 120.5(6) . 3_665 ?
C10 N2 C11 124.3(7) . . ?
C8 C9 N4 122.8(8) . . ?
C8 C9 C10 120.2(8) . . ?
C10 C9 N4 116.6(8) . . ?
C9 N4 H4A 111.0 . . ?
C9 N4 H4B 108.9 . . ?
H4A N4 H4B 107.9 . . ?
C6 C2 C1 122.3(8) . . ?
C3 C2 C6 117.2(8) . . ?
C3 C2 C1 120.5(7) . . ?
C2 C6 N3 122.1(8) . . ?
C5 C6 C2 118.5(8) . . ?
C5 C6 N3 119.4(8) . . ?
C6 N3 H3A 111.1 . . ?
C6 N3 H3B 108.2 . . ?
H3A N3 H3B 107.8 . . ?
C8 C12 H12 116.9 . . ?
C8 C12 C11 126.1(8) . . ?
C11 C12 H12 116.9 . . ?
C9 C8 C7 122.6(8) . . ?
C12 C8 C9 115.7(8) . . ?
C12 C8 C7 121.3(8) . . ?
N1 C4 H4 117.7 . . ?
C3 C4 N1 124.5(8) . . ?
C3 C4 H4 117.7 . . ?
N2 C11 C12 113.2(8) . . ?
N2 C11 H11 123.4 . . ?
C12 C11 H11 123.4 . . ?
N2 C10 C9 120.0(8) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N1 C5 C6 123.9(8) . . ?
N1 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(8) . . ?
C4 C3 H3 120.5 . . ?
O3 C7 C8 117.4(8) . . ?
O4 C7 O3 121.0(8) . . ?
O4 C7 C8 121.2(8) . . ?
O1 C1 C2 112.8(8) . . ?
O2 C1 O1 126.9(9) . . ?
O2 C1 C2 120.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 14.8(11) . . . . ?
Zn1 O1 C1 C2 -163.3(5) . . . . ?
Zn1 O3 C7 O4 11.8(10) . . . . ?
Zn1 O3 C7 C8 -161.4(6) . . . . ?
Zn1 N1 C4 C3 174.4(7) 3 . . . ?
Zn1 N1 C5 C6 -178.0(7) 3 . . . ?
Zn1 N2 C11 C12 -177.5(6) 3_665 . . . ?
Zn1 N2 C10 C9 -177.4(6) 3_665 . . . ?
N1 C4 C3 C2 2.5(13) . . . . ?
C9 C8 C7 O3 -169.6(8) . . . . ?
C9 C8 C7 O4 17.2(13) . . . . ?
N4 C9 C8 C12 176.7(8) . . . . ?
N4 C9 C8 C7 -10.0(13) . . . . ?
N4 C9 C10 N2 -179.4(8) . . . . ?
C2 C6 C5 N1 4.6(14) . . . . ?
C6 C2 C3 C4 -1.5(12) . . . . ?
C6 C2 C1 O1 -171.0(8) . . . . ?
C6 C2 C1 O2 10.7(12) . . . . ?
N3 C6 C5 N1 -177.6(8) . . . . ?
C12 C8 C7 O3 3.4(12) . . . . ?
C12 C8 C7 O4 -169.8(8) . . . . ?
C8 C9 C10 N2 -6.9(13) . . . . ?
C8 C12 C11 N2 -4.0(13) . . . . ?
C4 N1 C5 C6 -3.8(13) . . . . ?
C11 N2 C10 C9 3.4(13) . . . . ?
C11 C12 C8 C9 0.8(13) . . . . ?
C11 C12 C8 C7 -172.6(9) . . . . ?
C10 N2 C11 C12 1.7(13) . . . . ?
C10 C9 C8 C12 4.6(12) . . . . ?
C10 C9 C8 C7 178.0(7) . . . . ?
C5 N1 C4 C3 0.1(13) . . . . ?
C3 C2 C6 N3 -179.5(8) . . . . ?
C3 C2 C6 C5 -1.8(12) . . . . ?
C3 C2 C1 O1 9.8(11) . . . . ?
C3 C2 C1 O2 -168.5(8) . . . . ?
C1 C2 C6 N3 1.3(12) . . . . ?
C1 C2 C6 C5 179.0(8) . . . . ?
C1 C2 C3 C4 177.7(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 121 electrons were 
found in a volume of 406Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[H2O] per formula unit 
which account for 120 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.333 0.667 -0.409 405.9 121.3 '12 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT090_zn3isoani_f1        
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.68 Note  
RESPONSE: 
The data/parameter ratio is 9.36 due to the presence of a 
non-centrosymetrical space group
;
_vrf_PLAT987_zn3isoani_f1        
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: 
The Flack parameter is 0.025 
;
_vrf_THETM01_zn3isoani_f1        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the usage of a highly intense X-ray source
crystal only diffracted to 1 A of resolution
;
_exptl_crystal_preparation       Luminescent
