# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1832300'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
;
Poly[(mu-2-aminopyridine-3-carboxylato-kN:kO)zinc(II)] 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 N4 O4 Zn'
_chemical_formula_sum            'C12 H10 N4 O4 Zn'
_chemical_formula_weight         339.60

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

_cell_length_a                   7.9500(2)
_cell_length_b                   7.9500(2)
_cell_length_c                   19.7450(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1247.93(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9589
_cell_measurement_theta_min      2.762
_cell_measurement_theta_max      26.287

_exptl_crystal_description       'trigonal antiprism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.976
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            9589
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         6.000
_diffrn_reflns_theta_max         73.891
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1259
_reflns_number_gt                1222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-97 (Altomare 1998)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  enCIFer

_refine_special_details          
'The structure consists of a chiral domain.,chiral structure'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+1.1265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 450 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1259
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_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
Zn1 Zn 0.16240(7) 0.83760(7) 0.2500 0.0156(3) Uani 1 2 d S T P . .
O2 O 0.1028(4) 1.6625(4) 0.17508(16) 0.0199(7) Uani 1 1 d . . . . .
O1 O 0.1799(5) 1.5566(4) 0.27306(15) 0.0213(7) Uani 1 1 d . . . . .
N21 N 0.2005(6) 1.2227(5) 0.28699(19) 0.0226(8) Uani 1 1 d . . . . .
H21A H 0.2226 1.1317 0.3088 0.027 Uiso 1 1 calc R U . . .
H21B H 0.2124 1.3187 0.3065 0.027 Uiso 1 1 calc R U . . .
N1 N 0.1312(5) 1.0605(5) 0.19442(19) 0.0175(8) Uani 1 1 d . . . . .
C5 C 0.0370(6) 1.1860(6) 0.0904(2) 0.0232(10) Uani 1 1 d . . . . .
H5 H -0.0012 1.1727 0.0463 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1091(6) 1.3621(6) 0.1848(2) 0.0192(9) Uani 1 1 d . . . . .
C6 C 0.0788(6) 1.0488(6) 0.1296(2) 0.0202(9) Uani 1 1 d . . . . .
H6 H 0.0705 0.9424 0.1103 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0535(6) 1.3442(6) 0.1188(2) 0.0206(9) Uani 1 1 d . . . . .
H4 H 0.0270 1.4390 0.0934 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1323(6) 1.5361(6) 0.2128(2) 0.0174(9) Uani 1 1 d . . . . .
C2 C 0.1475(6) 1.2150(6) 0.2225(2) 0.0174(9) 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 O2 2.086(3) 5_765 ?
Zn1 O2 2.086(3) 1_545 ?
Zn1 N1 2.099(4) 5_665 ?
Zn1 N1 2.099(4) . ?
Zn1 O1 2.284(3) 1_545 ?
Zn1 O1 2.284(3) 5_765 ?
Zn1 C31 2.519(5) 5_765 ?
Zn1 C31 2.519(5) 1_545 ?
O2 C31 1.272(6) . ?
O2 Zn1 2.086(3) 1_565 ?
O1 C31 1.260(5) . ?
O1 Zn1 2.284(3) 1_565 ?
N21 C2 1.343(6) . ?
N1 C6 1.350(6) . ?
N1 C2 1.353(6) . ?
C5 C6 1.378(7) . ?
C5 C4 1.382(7) . ?
C3 C4 1.384(6) . ?
C3 C2 1.419(6) . ?
C3 C31 1.500(6) . ?
C31 Zn1 2.519(5) 1_565 ?

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
O2 Zn1 O2 143.72(19) 5_765 1_545 ?
O2 Zn1 N1 99.55(15) 5_765 5_665 ?
O2 Zn1 N1 104.94(14) 1_545 5_665 ?
O2 Zn1 N1 104.94(14) 5_765 . ?
O2 Zn1 N1 99.55(15) 1_545 . ?
N1 Zn1 N1 94.2(2) 5_665 . ?
O2 Zn1 O1 92.30(13) 5_765 1_545 ?
O2 Zn1 O1 60.16(12) 1_545 1_545 ?
N1 Zn1 O1 93.61(14) 5_665 1_545 ?
N1 Zn1 O1 159.57(13) . 1_545 ?
O2 Zn1 O1 60.16(12) 5_765 5_765 ?
O2 Zn1 O1 92.30(13) 1_545 5_765 ?
N1 Zn1 O1 159.57(13) 5_665 5_765 ?
N1 Zn1 O1 93.61(14) . 5_765 ?
O1 Zn1 O1 85.44(18) 1_545 5_765 ?
O2 Zn1 C31 30.26(14) 5_765 5_765 ?
O2 Zn1 C31 119.12(14) 1_545 5_765 ?
N1 Zn1 C31 129.77(14) 5_665 5_765 ?
N1 Zn1 C31 100.65(15) . 5_765 ?
O1 Zn1 C31 88.67(13) 1_545 5_765 ?
O1 Zn1 C31 29.90(12) 5_765 5_765 ?
O2 Zn1 C31 119.12(14) 5_765 1_545 ?
O2 Zn1 C31 30.26(14) 1_545 1_545 ?
N1 Zn1 C31 100.65(15) 5_665 1_545 ?
N1 Zn1 C31 129.77(14) . 1_545 ?
O1 Zn1 C31 29.90(12) 1_545 1_545 ?
O1 Zn1 C31 88.67(13) 5_765 1_545 ?
C31 Zn1 C31 105.4(2) 5_765 1_545 ?
C31 O2 Zn1 94.0(3) . 1_565 ?
C31 O1 Zn1 85.4(3) . 1_565 ?
C6 N1 C2 118.7(4) . . ?
C6 N1 Zn1 118.3(3) . . ?
C2 N1 Zn1 122.7(3) . . ?
C6 C5 C4 118.1(4) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C31 118.7(4) . . ?
C2 C3 C31 122.7(4) . . ?
N1 C6 C5 123.5(4) . . ?
C5 C4 C3 120.3(4) . . ?
O1 C31 O2 120.4(4) . . ?
O1 C31 C3 120.2(4) . . ?
O2 C31 C3 119.4(4) . . ?
O1 C31 Zn1 64.7(2) . 1_565 ?
O2 C31 Zn1 55.7(2) . 1_565 ?
C3 C31 Zn1 175.1(3) . 1_565 ?
N21 C2 N1 117.4(4) . . ?
N21 C2 C3 121.8(4) . . ?
N1 C2 C3 120.9(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N21 H21A O2 0.86 2.10 2.906(6) 155.7 5_765
N21 H21B O1 0.86 2.02 2.674(6) 132.1 .

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.131

_shelxl_version_number           2014-3



_exptl_crystal_preparation       Luminescent
