# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_zn-qda
_database_code_depnum_ccdc_archive 'CCDC 1870130'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H5 N O4 Zn [+ solvent]'
_chemical_formula_sum            'C11 H5 N O4 Zn [+ solvent]'
_chemical_formula_weight         280.53

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.9088(3)
_cell_length_b                   19.9088(3)
_cell_length_c                   12.1905(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4831.83(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2640
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      28.30

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    2.033
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5395
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         28.697
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2747
_reflns_number_gt                2258
_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       'CrysAlis Pro'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0318P)²+2.6452P] 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         2747
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 0.70169(2) 0.04492(2) 0.16736(2) 0.02779(9) Uani 1 1 d . . . . .
O13 O 0.67055(9) 0.40767(8) 0.90342(13) 0.0501(5) Uani 1 1 d . . . . .
O14 O 0.68988(7) 0.46065(7) 0.74637(12) 0.0320(3) Uani 1 1 d . . . . .
O16 O 0.70592(10) 0.05504(8) 0.42531(14) 0.0523(5) Uani 1 1 d . . . . .
O17 O 0.69928(9) 0.11902(8) 0.27448(13) 0.0447(4) Uani 1 1 d . . . . .
C2 C 0.67733(11) 0.34270(11) 0.74045(18) 0.0352(5) Uani 1 1 d . . . . .
C3 C 0.66284(14) 0.28219(12) 0.7940(2) 0.0510(7) Uani 1 1 d . . . . .
H3 H 0.653139 0.281551 0.868618 0.061 Uiso 1 1 calc R U . . .
C4 C 0.66324(15) 0.22417(12) 0.7344(2) 0.0546(7) Uani 1 1 d . . . . .
H4 H 0.653614 0.183363 0.768043 0.066 Uiso 1 1 calc R U . . .
C5 C 0.67832(13) 0.22649(11) 0.62154(19) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.68220(13) 0.16782(12) 0.5562(2) 0.0459(6) Uani 1 1 d . . . . .
H6 H 0.674845 0.125968 0.587947 0.055 Uiso 1 1 calc R U . . .
C7 C 0.69676(12) 0.17231(11) 0.44650(19) 0.0382(5) Uani 1 1 d . . . . .
C8 C 0.70665(13) 0.23592(11) 0.3987(2) 0.0455(6) Uani 1 1 d . . . . .
H8 H 0.714661 0.238959 0.323665 0.055 Uiso 1 1 calc R U . . .
C9 C 0.70475(13) 0.29286(11) 0.45967(19) 0.0425(6) Uani 1 1 d . . . . .
H9 H 0.712427 0.334211 0.426479 0.051 Uiso 1 1 calc R U . . .
C10 C 0.69121(11) 0.28977(10) 0.57309(18) 0.0338(5) Uani 1 1 d . . . . .
N11 N 0.69035(9) 0.34743(8) 0.63394(14) 0.0311(4) Uani 1 1 d . . . . .
C12 C 0.67854(11) 0.40748(11) 0.80433(18) 0.0351(5) Uani 1 1 d . . . . .
C15 C 0.70164(12) 0.10974(11) 0.3773(2) 0.0387(5) 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 O17 1.9708(15) . ?
Zn1 O14 1.9941(14) 14_546 ?
Zn1 O14 2.0266(15) 11_666 ?
Zn1 O16 2.0599(15) 4_554 ?
Zn1 N11 2.1875(17) 11_666 ?
O13 C12 1.218(3) . ?
O14 C12 1.293(3) . ?
O16 C15 1.239(3) . ?
O17 C15 1.268(3) . ?
C2 N11 1.327(3) . ?
C2 C3 1.400(3) . ?
C2 C12 1.507(3) . ?
C3 C4 1.365(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.415(3) . ?
C5 C6 1.416(3) . ?
C6 C7 1.372(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(3) . ?
C7 C15 1.508(3) . ?
C8 C9 1.356(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(3) . ?
C9 H9 0.9300 . ?
C10 N11 1.367(3) . ?

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
O17 Zn1 O14 106.11(7) . 14_546 ?
O17 Zn1 O14 122.89(6) . 11_666 ?
O14 Zn1 O14 130.95(7) 14_546 11_666 ?
O17 Zn1 O16 89.95(7) . 4_554 ?
O14 Zn1 O16 94.94(7) 14_546 4_554 ?
O14 Zn1 O16 87.69(6) 11_666 4_554 ?
O17 Zn1 N11 93.79(7) . 11_666 ?
O14 Zn1 N11 98.72(6) 14_546 11_666 ?
O14 Zn1 N11 77.41(6) 11_666 11_666 ?
O16 Zn1 N11 164.22(7) 4_554 11_666 ?
C12 O14 Zn1 114.92(13) . 14_556 ?
C12 O14 Zn1 119.50(13) . 16_656 ?
Zn1 O14 Zn1 125.16(7) 14_556 16_656 ?
C15 O16 Zn1 148.75(17) . 3_545 ?
C15 O17 Zn1 123.03(15) . . ?
N11 C2 C3 123.9(2) . . ?
N11 C2 C12 116.22(18) . . ?
C3 C2 C12 119.9(2) . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C10 118.4(2) . . ?
C4 C5 C6 122.2(2) . . ?
C10 C5 C6 119.4(2) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 C15 120.4(2) . . ?
C8 C7 C15 120.2(2) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N11 C10 C9 119.9(2) . . ?
N11 C10 C5 121.27(19) . . ?
C9 C10 C5 118.9(2) . . ?
C2 N11 C10 118.28(18) . . ?
C2 N11 Zn1 111.91(14) . 16_656 ?
C10 N11 Zn1 129.80(14) . 16_656 ?
O13 C12 O14 124.2(2) . . ?
O13 C12 C2 120.9(2) . . ?
O14 C12 C2 114.91(19) . . ?
O16 C15 O17 126.7(2) . . ?
O16 C15 C7 117.8(2) . . ?
O17 C15 C7 115.5(2) . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.052



