# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2247166'
loop_
_audit_author_name
_audit_author_address
'Ramanathan Vaidhyanathan'
;IISER Pune
India
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Zinc Aminotriazolato Acetate Hydroxide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Zn2(CH3COO)(C2N4H4)2.(OH-)(H2O)x
_chemical_formula_sum            'C6 H9 N8 O3 Zn2'
_chemical_formula_weight         371.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.7110(9)
_cell_length_b                   16.1290(15)
_cell_length_c                   9.7091(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1520.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21890
_cell_measurement_theta_min      5.31
_cell_measurement_theta_max      69.10

_exptl_crystal_description       'block shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.056
_shelx_estimated_absorpt_T_min   0.376
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_process_details   SADABS,2008
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_measurement_method       APEXII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21890
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.317
_diffrn_reflns_theta_max         69.102
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1463
_reflns_number_gt                1341
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+8.1062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1463
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6220(5) 0.5894(4) 0.7537(6) 0.0332(13) Uani 1 1 d . . . . .
C2 C 0.7559(6) 0.4967(4) 0.6808(6) 0.0384(14) Uani 1 1 d . . . . .
H6 H 0.830120 0.460541 0.673426 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3487(9) 0.750000 0.5441(9) 0.0339(18) Uani 1 2 d S T P . .
C100 C 0.4057(11) 0.750000 0.6558(10) 0.046(2) Uani 1 2 d S T P . .
H3 H 0.498590 0.769412 0.645382 0.069 Uiso 0.5 1 calc R U P . .
H2 H 0.406628 0.694696 0.692336 0.069 Uiso 0.5 1 calc R U P . .
H1 H 0.356890 0.785891 0.717732 0.069 Uiso 0.5 1 calc R U P . .
N1 N 0.5638(4) 0.5584(3) 0.6407(5) 0.0306(10) Uani 1 1 d . . . . .
N2 N 0.6531(5) 0.4973(3) 0.5942(5) 0.0318(10) Uani 1 1 d . . . . .
N3 N 0.7441(4) 0.5533(3) 0.7816(5) 0.0309(10) Uani 1 1 d . . . . .
N4 N 0.5602(8) 0.6441(5) 0.8374(8) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.478202 0.661061 0.819300 0.096 Uiso 1 1 calc R U . . .
H5 H 0.602482 0.662139 0.909204 0.096 Uiso 1 1 calc R U . . .
O1 O 0.3136(6) 0.6822(2) 0.4830(5) 0.0486(11) Uani 1 1 d . . . . .
Zn01 Zn 0.37664(6) 0.58054(4) 0.56575(7) 0.0252(3) Uani 1 1 d . . . . .
O100 O 0.350(4) 0.750000 0.099(3) 0.33(2) Uani 1 2 d S T P . .


_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
C1 N1 1.331(7) . ?
C1 N4 1.341(8) . ?
C1 N3 1.349(6) . ?
C2 N2 1.305(7) . ?
C2 N3 1.343(7) . ?
C3 C100 1.218(12) . ?
C3 O1 1.290(6) 7_575 ?
C3 O1 1.290(6) . ?
N1 N2 1.388(6) . ?
N1 Zn01 1.990(4) . ?
N2 Zn01 2.019(4) 5_666 ?
N3 Zn01 2.011(4) 6_657 ?
O1 Zn01 1.925(4) . ?

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
N1 C1 N4 123.8(5) . . ?
N1 C1 N3 112.1(5) . . ?
N4 C1 N3 123.8(5) . . ?
N2 C2 N3 113.5(5) . . ?
C100 C3 O1 122.0(4) . 7_575 ?
C100 C3 O1 122.0(4) . . ?
O1 C3 O1 116.0(8) 7_575 . ?
C1 N1 N2 105.6(4) . . ?
C1 N1 Zn01 128.4(3) . . ?
N2 N1 Zn01 125.4(3) . . ?
C2 N2 N1 105.9(4) . . ?
C2 N2 Zn01 126.9(4) . 5_666 ?
N1 N2 Zn01 127.0(3) . 5_666 ?
C2 N3 C1 102.8(4) . . ?
C2 N3 Zn01 129.1(4) . 6_657 ?
C1 N3 Zn01 128.1(4) . 6_657 ?
C3 O1 Zn01 116.5(5) . . ?
O1 Zn01 N1 126.6(2) . . ?
O1 Zn01 N3 106.8(2) . 6_557 ?
N1 Zn01 N3 106.00(18) . 6_557 ?
O1 Zn01 N2 99.39(19) . 5_666 ?
N1 Zn01 N2 107.50(18) . 5_666 ?
N3 Zn01 N2 109.8(2) 6_557 5_666 ?

_refine_diff_density_max         1.403
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.164




_exptl_crystal_recrystallization_method Solvothermal
