# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_zns2
_database_code_depnum_ccdc_archive 'CCDC 1844266'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Λ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 O2 Zn'
_chemical_formula_sum            'C24 H18 N4 O2 Zn'
_chemical_formula_weight         459.81
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2
_symmetry_space_group_name_Hall  'P 4nw 2abw'

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

_cell_length_a                   9.9154(8)
_cell_length_b                   9.9154(8)
_cell_length_c                   21.343(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2098.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6346
_cell_measurement_theta_min      2.804
_cell_measurement_theta_max      25.012

_exptl_crystal_description       prisme
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_T_max  0.7954
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12332
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.08
_reflns_number_total             1870
_reflns_number_gt                1778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.2087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(11)
_refine_ls_number_reflns         1870
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34350(2) 0.34350(2) 1.0000 0.03996(10) Uani 1 2 d S . .
O1 O 0.15546(13) 0.35826(13) 1.02761(6) 0.0493(3) Uani 1 1 d . . .
N1 N 0.32354(14) 0.48126(14) 0.93227(6) 0.0387(3) Uani 1 1 d . . .
N2 N 0.54293(16) 0.42743(16) 0.91401(7) 0.0495(4) Uani 1 1 d . . .
C1 C 0.06748(16) 0.44428(17) 1.00730(8) 0.0387(4) Uani 1 1 d . . .
C6 C 0.09192(19) 0.53993(19) 0.95833(8) 0.0400(4) Uani 1 1 d . . .
C5 C -0.0124(2) 0.6278(2) 0.93978(9) 0.0530(5) Uani 1 1 d . . .
C4 C -0.1366(2) 0.6268(3) 0.96694(10) 0.0601(6) Uani 1 1 d . . .
C3 C -0.1603(2) 0.5338(2) 1.01424(10) 0.0576(5) Uani 1 1 d . . .
C2 C -0.0633(2) 0.4453(2) 1.03392(10) 0.0513(5) Uani 1 1 d . . .
C7 C 0.2158(2) 0.55264(18) 0.92468(8) 0.0414(4) Uani 1 1 d . . .
C8 C 0.43996(17) 0.50363(19) 0.89529(8) 0.0409(4) Uani 1 1 d . . .
C9 C 0.6589(2) 0.4409(3) 0.88288(11) 0.0636(6) Uani 1 1 d . . .
C10 C 0.6780(2) 0.5276(3) 0.83401(11) 0.0700(7) Uani 1 1 d . . .
C11 C 0.5709(3) 0.6029(3) 0.81511(12) 0.0765(8) Uani 1 1 d . . .
C12 C 0.4490(2) 0.5914(3) 0.84489(10) 0.0628(6) Uani 1 1 d . . .
H5 H 0.009(3) 0.686(3) 0.9082(11) 0.080(8) Uiso 1 1 d . . .
H4 H -0.203(2) 0.691(2) 0.9529(11) 0.070(7) Uiso 1 1 d . . .
H3 H -0.239(3) 0.532(3) 1.0297(12) 0.082(8) Uiso 1 1 d . . .
H2 H -0.087(2) 0.374(2) 1.0649(11) 0.072(7) Uiso 1 1 d . . .
H7 H 0.2177(19) 0.622(2) 0.8948(8) 0.045(5) Uiso 1 1 d . . .
H9 H 0.729(3) 0.382(3) 0.8976(11) 0.075(8) Uiso 1 1 d . . .
H10 H 0.762(3) 0.537(2) 0.8149(12) 0.071(7) Uiso 1 1 d . . .
H12 H 0.380(3) 0.641(3) 0.8336(12) 0.075(7) Uiso 1 1 d . . .
H11 H 0.581(3) 0.661(3) 0.7848(13) 0.093(9) Uiso 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 1.9609(13) 7_557 ?
Zn1 O1 1.9609(14) . ?
Zn1 N1 1.9987(14) 7_557 ?
Zn1 N1 1.9987(14) . ?
O1 C1 1.295(2) . ?
N1 C7 1.292(2) . ?
N1 C8 1.416(2) . ?
N2 C8 1.332(2) . ?
N2 C9 1.335(3) . ?
C1 C2 1.416(3) . ?
C1 C6 1.432(3) . ?
C6 C5 1.409(3) . ?
C6 C7 1.428(3) . ?
C5 C4 1.361(3) . ?
C5 H5 0.91(2) . ?
C4 C3 1.387(3) . ?
C4 H4 0.97(2) . ?
C3 C2 1.368(3) . ?
C3 H3 0.85(3) . ?
C2 H2 1.00(2) . ?
C7 H7 0.939(19) . ?
C8 C12 1.387(3) . ?
C9 C10 1.365(4) . ?
C9 H9 0.96(3) . ?
C10 C11 1.360(4) . ?
C10 H10 0.93(3) . ?
C11 C12 1.370(3) . ?
C11 H11 0.87(3) . ?
C12 H12 0.88(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
O1 Zn1 O1 103.43(8) 7_557 . ?
O1 Zn1 N1 94.14(5) 7_557 7_557 ?
O1 Zn1 N1 116.09(5) . 7_557 ?
O1 Zn1 N1 116.10(5) 7_557 . ?
O1 Zn1 N1 94.14(5) . . ?
N1 Zn1 N1 131.18(8) 7_557 . ?
C1 O1 Zn1 126.10(11) . . ?
C7 N1 C8 121.24(15) . . ?
C7 N1 Zn1 123.16(12) . . ?
C8 N1 Zn1 115.44(11) . . ?
C8 N2 C9 117.01(18) . . ?
O1 C1 C2 119.18(18) . . ?
O1 C1 C6 124.51(16) . . ?
C2 C1 C6 116.30(17) . . ?
C5 C6 C7 115.79(17) . . ?
C5 C6 C1 119.37(18) . . ?
C7 C6 C1 124.83(16) . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 H5 122.0(17) . . ?
C6 C5 H5 115.3(17) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 H4 118.8(14) . . ?
C3 C4 H4 123.3(14) . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3 121.1(19) . . ?
C4 C3 H3 116.8(19) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.9(14) . . ?
C1 C2 H2 118.2(13) . . ?
N1 C7 C6 126.85(16) . . ?
N1 C7 H7 118.0(12) . . ?
C6 C7 H7 115.1(12) . . ?
N2 C8 C12 122.64(18) . . ?
N2 C8 N1 111.65(15) . . ?
C12 C8 N1 125.70(17) . . ?
N2 C9 C10 124.3(2) . . ?
N2 C9 H9 113.7(15) . . ?
C10 C9 H9 122.0(15) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 H10 121.0(15) . . ?
C9 C10 H10 121.4(15) . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 120(2) . . ?
C12 C11 H11 120(2) . . ?
C11 C12 C8 118.0(2) . . ?
C11 C12 H12 121.1(17) . . ?
C8 C12 H12 120.8(17) . . ?

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
O1 Zn1 O1 C1 -123.97(16) 7_557 . . . ?
N1 Zn1 O1 C1 134.51(14) 7_557 . . . ?
N1 Zn1 O1 C1 -5.89(15) . . . . ?
O1 Zn1 N1 C7 113.88(14) 7_557 . . . ?
O1 Zn1 N1 C7 6.74(15) . . . . ?
N1 Zn1 N1 C7 -123.75(14) 7_557 . . . ?
O1 Zn1 N1 C8 -70.68(13) 7_557 . . . ?
O1 Zn1 N1 C8 -177.82(11) . . . . ?
N1 Zn1 N1 C8 51.69(11) 7_557 . . . ?
Zn1 O1 C1 C2 -177.51(13) . . . . ?
Zn1 O1 C1 C6 3.3(3) . . . . ?
O1 C1 C6 C5 179.40(17) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
O1 C1 C6 C7 0.8(3) . . . . ?
C2 C1 C6 C7 -178.47(17) . . . . ?
C7 C6 C5 C4 179.29(19) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C6 C5 C4 C3 -0.7(3) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C4 C3 C2 C1 0.5(4) . . . . ?
O1 C1 C2 C3 -179.94(19) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C8 N1 C7 C6 179.53(16) . . . . ?
Zn1 N1 C7 C6 -5.3(3) . . . . ?
C5 C6 C7 N1 -178.18(18) . . . . ?
C1 C6 C7 N1 0.5(3) . . . . ?
C9 N2 C8 C12 1.6(3) . . . . ?
C9 N2 C8 N1 -179.35(17) . . . . ?
C7 N1 C8 N2 174.77(15) . . . . ?
Zn1 N1 C8 N2 -0.76(18) . . . . ?
C7 N1 C8 C12 -6.2(3) . . . . ?
Zn1 N1 C8 C12 178.26(17) . . . . ?
C8 N2 C9 C10 0.4(3) . . . . ?
N2 C9 C10 C11 -1.4(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C8 1.5(4) . . . . ?
N2 C8 C12 C11 -2.5(3) . . . . ?
N1 C8 C12 C11 178.5(2) . . . . ?


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.032
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/methanol'
####################################################################### 
# 
# 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_zns2-4
_database_code_depnum_ccdc_archive 'CCDC 1844270'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Λ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 O2 Zn1'
_chemical_formula_sum            'C24 H18 N4 O2 Zn1'
_chemical_formula_weight         459.81
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2
_symmetry_space_group_name_Hall  'P 4nw 2abw'

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

_cell_length_a                   9.9138(3)
_cell_length_b                   9.9138(3)
_cell_length_c                   21.3276(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2096.15(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      4.92
_cell_measurement_theta_max      64.80

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_T_max  0.6050
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15506
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.92
_diffrn_reflns_theta_max         64.80
_reflns_number_total             1712
_reflns_number_gt                1707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0336P)²+0.1977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         1712
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.84350(2) -0.15650(2) 1.0000 0.04136(11) Uani 1 2 d S . .
O1 O 0.65539(12) -0.14174(12) 1.02769(5) 0.0503(3) Uani 1 1 d . . .
N1 N 0.82359(13) -0.01829(13) 0.93217(5) 0.0399(3) Uani 1 1 d . . .
N2 N 1.04262(14) -0.07292(15) 0.91402(7) 0.0512(4) Uani 1 1 d . . .
C1 C 0.56758(15) -0.05550(15) 1.00714(7) 0.0400(3) Uani 1 1 d . . .
C2 C 0.43676(18) -0.0543(2) 1.03401(9) 0.0522(4) Uani 1 1 d . . .
C3 C 0.3394(2) 0.0339(2) 1.01420(9) 0.0597(5) Uani 1 1 d . . .
C4 C 0.3635(2) 0.1263(2) 0.96688(9) 0.0613(5) Uani 1 1 d . . .
C5 C 0.48725(19) 0.12786(19) 0.93980(8) 0.0532(5) Uani 1 1 d . . .
C6 C 0.59224(17) 0.03972(17) 0.95836(7) 0.0418(3) Uani 1 1 d . . .
C7 C 0.71584(18) 0.05267(17) 0.92476(8) 0.0430(3) Uani 1 1 d . . .
C8 C 0.93998(16) 0.00342(17) 0.89524(7) 0.0420(4) Uani 1 1 d . . .
C9 C 1.1595(2) -0.0595(2) 0.88296(10) 0.0642(5) Uani 1 1 d . . .
C10 C 1.1780(2) 0.0279(3) 0.83407(10) 0.0707(6) Uani 1 1 d . . .
C11 C 1.0708(3) 0.1036(3) 0.81499(10) 0.0774(7) Uani 1 1 d . . .
C12 C 0.9493(2) 0.0914(2) 0.84499(9) 0.0640(5) Uani 1 1 d . . .
H2 H 0.413(2) -0.128(2) 1.0656(10) 0.066(6) Uiso 1 1 d . . .
H3 H 0.259(3) 0.036(3) 1.0318(12) 0.091(8) Uiso 1 1 d . . .
H4 H 0.295(2) 0.195(2) 0.9549(10) 0.070(7) Uiso 1 1 d . . .
H5 H 0.508(2) 0.185(2) 0.9077(10) 0.074(7) Uiso 1 1 d . . .
H7 H 0.7204(19) 0.123(2) 0.8938(8) 0.051(5) Uiso 1 1 d . . .
H9 H 1.233(3) -0.117(3) 0.8998(11) 0.085(8) Uiso 1 1 d . . .
H10 H 1.259(2) 0.035(2) 0.8153(10) 0.067(6) Uiso 1 1 d . . .
H11 H 1.085(3) 0.166(3) 0.7856(14) 0.105(10) Uiso 1 1 d . . .
H12 H 0.881(3) 0.139(3) 0.8314(12) 0.085(8) Uiso 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 1.9616(12) 7_647 ?
Zn1 O1 1.9616(12) . ?
Zn1 N1 2.0023(12) 7_647 ?
Zn1 N1 2.0023(12) . ?
O1 C1 1.2964(19) . ?
N1 C7 1.289(2) . ?
N1 C8 1.413(2) . ?
N2 C8 1.330(2) . ?
N2 C9 1.342(3) . ?
C1 C2 1.418(2) . ?
C1 C6 1.426(2) . ?
C2 C3 1.369(3) . ?
C2 H2 1.02(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.88(3) . ?
C4 C5 1.356(3) . ?
C4 H4 0.99(2) . ?
C5 C6 1.416(2) . ?
C5 H5 0.91(2) . ?
C6 C7 1.425(2) . ?
C7 H7 0.963(19) . ?
C8 C12 1.385(3) . ?
C9 C10 1.368(3) . ?
C9 H9 0.99(3) . ?
C10 C11 1.364(4) . ?
C10 H10 0.90(2) . ?
C11 C12 1.369(3) . ?
C11 H11 0.89(3) . ?
C12 H12 0.88(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
O1 Zn1 O1 103.44(7) 7_647 . ?
O1 Zn1 N1 94.17(5) 7_647 7_647 ?
O1 Zn1 N1 116.13(5) . 7_647 ?
O1 Zn1 N1 116.13(5) 7_647 . ?
O1 Zn1 N1 94.17(5) . . ?
N1 Zn1 N1 131.07(8) 7_647 . ?
C1 O1 Zn1 125.86(10) . . ?
C7 N1 C8 121.68(13) . . ?
C7 N1 Zn1 122.94(11) . . ?
C8 N1 Zn1 115.23(10) . . ?
C8 N2 C9 117.12(16) . . ?
O1 C1 C2 118.90(16) . . ?
O1 C1 C6 124.61(14) . . ?
C2 C1 C6 116.48(15) . . ?
C3 C2 C1 121.72(19) . . ?
C3 C2 H2 119.7(12) . . ?
C1 C2 H2 118.2(12) . . ?
C2 C3 C4 121.74(19) . . ?
C2 C3 H3 121.2(18) . . ?
C4 C3 H3 117.1(18) . . ?
C5 C4 C3 118.31(18) . . ?
C5 C4 H4 119.9(13) . . ?
C3 C4 H4 121.6(13) . . ?
C4 C5 C6 122.63(18) . . ?
C4 C5 H5 122.2(15) . . ?
C6 C5 H5 115.1(15) . . ?
C5 C6 C7 115.85(15) . . ?
C5 C6 C1 119.12(16) . . ?
C7 C6 C1 125.02(15) . . ?
N1 C7 C6 127.00(15) . . ?
N1 C7 H7 116.2(11) . . ?
C6 C7 H7 116.8(11) . . ?
N2 C8 C12 122.73(16) . . ?
N2 C8 N1 111.72(14) . . ?
C12 C8 N1 125.55(15) . . ?
N2 C9 C10 123.7(2) . . ?
N2 C9 H9 113.4(15) . . ?
C10 C9 H9 122.9(15) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 H10 121.4(15) . . ?
C9 C10 H10 120.5(14) . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 118(2) . . ?
C12 C11 H11 122(2) . . ?
C11 C12 C8 118.4(2) . . ?
C11 C12 H12 118.7(18) . . ?
C8 C12 H12 122.9(18) . . ?

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
O1 Zn1 O1 C1 -123.86(14) 7_647 . . . ?
N1 Zn1 O1 C1 134.57(13) 7_647 . . . ?
N1 Zn1 O1 C1 -5.73(14) . . . . ?
O1 Zn1 N1 C7 113.82(13) 7_647 . . . ?
O1 Zn1 N1 C7 6.65(13) . . . . ?
N1 Zn1 N1 C7 -123.84(13) 7_647 . . . ?
O1 Zn1 N1 C8 -70.47(12) 7_647 . . . ?
O1 Zn1 N1 C8 -177.64(11) . . . . ?
N1 Zn1 N1 C8 51.87(10) 7_647 . . . ?
Zn1 O1 C1 C2 -177.33(12) . . . . ?
Zn1 O1 C1 C6 3.1(2) . . . . ?
O1 C1 C2 C3 -179.73(17) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 179.20(17) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
O1 C1 C6 C5 179.44(16) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
O1 C1 C6 C7 0.8(3) . . . . ?
C2 C1 C6 C7 -178.76(15) . . . . ?
C8 N1 C7 C6 179.28(15) . . . . ?
Zn1 N1 C7 C6 -5.3(2) . . . . ?
C5 C6 C7 N1 -178.13(16) . . . . ?
C1 C6 C7 N1 0.5(3) . . . . ?
C9 N2 C8 C12 1.6(3) . . . . ?
C9 N2 C8 N1 -179.03(15) . . . . ?
C7 N1 C8 N2 174.86(14) . . . . ?
Zn1 N1 C8 N2 -0.91(17) . . . . ?
C7 N1 C8 C12 -5.8(3) . . . . ?
Zn1 N1 C8 C12 178.46(15) . . . . ?
C8 N2 C9 C10 0.4(3) . . . . ?
N2 C9 C10 C11 -1.5(3) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C8 1.3(4) . . . . ?
N2 C8 C12 C11 -2.5(3) . . . . ?
N1 C8 C12 C11 178.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        64.80
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/methanol'
####################################################################### 
# 
# 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_zns2-1
_database_code_depnum_ccdc_archive 'CCDC 1844268'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Λ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 O2 Zn1'
_chemical_formula_sum            'C24 H18 N4 O2 Zn1'
_chemical_formula_weight         459.81
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2
_symmetry_space_group_name_Hall  'P 4nw 2abw'

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

_cell_length_a                   9.9041(3)
_cell_length_b                   9.9041(3)
_cell_length_c                   21.3545(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2094.69(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      65.89

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5227
_exptl_absorpt_correction_T_max  0.6048
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21092
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.92
_diffrn_reflns_theta_max         65.89
_reflns_number_total             1816
_reflns_number_gt                1815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0279P)²+0.2658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         1816
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.343510(19) 0.343510(19) 0.5000 0.04023(10) Uani 1 2 d S . .
O1 O 0.35826(11) 0.15541(12) 0.47240(5) 0.0490(3) Uani 1 1 d . . .
C1 C 0.44435(15) 0.06756(14) 0.49280(7) 0.0389(3) Uani 1 1 d . . .
N1 N 0.48146(12) 0.32365(12) 0.56787(5) 0.0389(3) Uani 1 1 d . . .
N2 N 0.42692(14) 0.54252(14) 0.58594(6) 0.0500(3) Uani 1 1 d . . .
C7 C 0.55262(16) 0.21579(17) 0.57535(7) 0.0419(3) Uani 1 1 d . . .
C6 C 0.53977(16) 0.09241(16) 0.54157(6) 0.0407(3) Uani 1 1 d . . .
C2 C 0.4454(2) -0.06310(17) 0.46599(8) 0.0511(4) Uani 1 1 d . . .
C3 C 0.5341(2) -0.16071(19) 0.48579(8) 0.0582(4) Uani 1 1 d . . .
C4 C 0.6262(2) -0.1365(2) 0.53314(9) 0.0598(5) Uani 1 1 d . . .
C5 C 0.62771(18) -0.01280(19) 0.56031(8) 0.0521(4) Uani 1 1 d . . .
C8 C 0.50353(16) 0.43977(15) 0.60482(7) 0.0411(3) Uani 1 1 d . . .
C9 C 0.4407(2) 0.6595(2) 0.61688(10) 0.0633(5) Uani 1 1 d . . .
C10 C 0.5277(3) 0.6779(2) 0.66592(10) 0.0696(6) Uani 1 1 d . . .
C11 C 0.6038(3) 0.5709(2) 0.68508(10) 0.0757(7) Uani 1 1 d . . .
C12 C 0.5914(2) 0.4490(2) 0.65502(9) 0.0628(5) Uani 1 1 d . . .
H2 H 0.372(2) -0.085(2) 0.4340(10) 0.065(6) Uiso 1 1 d . . .
H3 H 0.531(3) -0.241(3) 0.4682(11) 0.085(8) Uiso 1 1 d . . .
H4 H 0.692(2) -0.204(2) 0.5451(10) 0.070(7) Uiso 1 1 d . . .
H5 H 0.687(2) 0.012(2) 0.5913(10) 0.074(7) Uiso 1 1 d . . .
H7 H 0.6244(19) 0.2214(18) 0.6055(8) 0.049(5) Uiso 1 1 d . . .
H12 H 0.634(3) 0.380(3) 0.6687(11) 0.085(8) Uiso 1 1 d . . .
H11 H 0.667(3) 0.585(3) 0.7154(13) 0.108(10) Uiso 1 1 d . . .
H10 H 0.535(2) 0.758(2) 0.6851(10) 0.063(6) Uiso 1 1 d . . .
H9 H 0.382(3) 0.735(3) 0.5996(10) 0.084(7) Uiso 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 1.9594(12) 7_556 ?
Zn1 O1 1.9595(12) . ?
Zn1 N1 2.0015(12) 7_556 ?
Zn1 N1 2.0016(12) . ?
O1 C1 1.2938(18) . ?
C1 C2 1.415(2) . ?
C1 C6 1.428(2) . ?
N1 C7 1.290(2) . ?
N1 C8 1.4117(19) . ?
N2 C8 1.332(2) . ?
N2 C9 1.341(2) . ?
C7 C6 1.425(2) . ?
C7 H7 0.961(18) . ?
C6 C5 1.416(2) . ?
C2 C3 1.373(3) . ?
C2 H2 1.02(2) . ?
C3 C4 1.383(3) . ?
C3 H3 0.88(3) . ?
C4 C5 1.356(3) . ?
C4 H4 0.97(2) . ?
C5 H5 0.92(2) . ?
C8 C12 1.384(2) . ?
C9 C10 1.368(3) . ?
C9 H9 1.02(3) . ?
C10 C11 1.363(3) . ?
C10 H10 0.89(2) . ?
C11 C12 1.373(3) . ?
C11 H11 0.91(3) . ?
C12 H12 0.85(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
O1 Zn1 O1 103.43(7) 7_556 . ?
O1 Zn1 N1 94.21(5) 7_556 7_556 ?
O1 Zn1 N1 116.01(5) . 7_556 ?
O1 Zn1 N1 116.01(5) 7_556 . ?
O1 Zn1 N1 94.21(5) . . ?
N1 Zn1 N1 131.19(7) 7_556 . ?
C1 O1 Zn1 125.96(10) . . ?
O1 C1 C2 118.91(15) . . ?
O1 C1 C6 124.47(13) . . ?
C2 C1 C6 116.62(14) . . ?
C7 N1 C8 121.40(12) . . ?
C7 N1 Zn1 122.96(10) . . ?
C8 N1 Zn1 115.49(10) . . ?
C8 N2 C9 116.93(16) . . ?
N1 C7 C6 126.79(14) . . ?
N1 C7 H7 116.1(11) . . ?
C6 C7 H7 117.1(11) . . ?
C5 C6 C7 115.66(14) . . ?
C5 C6 C1 119.12(15) . . ?
C7 C6 C1 125.20(14) . . ?
C3 C2 C1 121.60(18) . . ?
C3 C2 H2 120.9(12) . . ?
C1 C2 H2 117.3(11) . . ?
C2 C3 C4 121.67(18) . . ?
C2 C3 H3 119.2(17) . . ?
C4 C3 H3 119.2(17) . . ?
C5 C4 C3 118.50(17) . . ?
C5 C4 H4 120.4(13) . . ?
C3 C4 H4 121.0(13) . . ?
C4 C5 C6 122.50(17) . . ?
C4 C5 H5 123.8(15) . . ?
C6 C5 H5 113.7(15) . . ?
N2 C8 C12 122.83(15) . . ?
N2 C8 N1 111.41(13) . . ?
C12 C8 N1 125.75(15) . . ?
N2 C9 C10 123.83(19) . . ?
N2 C9 H9 113.5(14) . . ?
C10 C9 H9 122.6(14) . . ?
C11 C10 C9 118.29(19) . . ?
C11 C10 H10 120.3(14) . . ?
C9 C10 H10 121.4(14) . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 118.3(19) . . ?
C12 C11 H11 121.8(19) . . ?
C11 C12 C8 118.5(2) . . ?
C11 C12 H12 119.9(18) . . ?
C8 C12 H12 121.5(18) . . ?

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
O1 Zn1 O1 C1 -123.90(14) 7_556 . . . ?
N1 Zn1 O1 C1 134.53(12) 7_556 . . . ?
N1 Zn1 O1 C1 -5.89(13) . . . . ?
Zn1 O1 C1 C2 -177.34(11) . . . . ?
Zn1 O1 C1 C6 3.1(2) . . . . ?
O1 Zn1 N1 C7 113.89(12) 7_556 . . . ?
O1 Zn1 N1 C7 6.74(13) . . . . ?
N1 Zn1 N1 C7 -123.72(13) 7_556 . . . ?
O1 Zn1 N1 C8 -70.53(11) 7_556 . . . ?
O1 Zn1 N1 C8 -177.69(10) . . . . ?
N1 Zn1 N1 C8 51.85(9) 7_556 . . . ?
C8 N1 C7 C6 179.54(14) . . . . ?
Zn1 N1 C7 C6 -5.1(2) . . . . ?
N1 C7 C6 C5 -177.97(15) . . . . ?
N1 C7 C6 C1 0.2(3) . . . . ?
O1 C1 C6 C5 179.18(15) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
O1 C1 C6 C7 1.1(3) . . . . ?
C2 C1 C6 C7 -178.47(14) . . . . ?
O1 C1 C2 C3 -179.80(16) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C7 C6 C5 C4 179.14(16) . . . . ?
C1 C6 C5 C4 0.9(3) . . . . ?
C9 N2 C8 C12 1.8(3) . . . . ?
C9 N2 C8 N1 -178.87(14) . . . . ?
C7 N1 C8 N2 174.87(14) . . . . ?
Zn1 N1 C8 N2 -0.78(16) . . . . ?
C7 N1 C8 C12 -5.8(2) . . . . ?
Zn1 N1 C8 C12 178.51(15) . . . . ?
C8 N2 C9 C10 -0.1(3) . . . . ?
N2 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C8 1.5(4) . . . . ?
N2 C8 C12 C11 -2.5(3) . . . . ?
N1 C8 C12 C11 178.25(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        65.89
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.047
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/methanol'
####################################################################### 
# 
# 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_ZnS2(N)
_database_code_depnum_ccdc_archive 'CCDC 1844272'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
Λ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 O2 Zn'
_chemical_formula_sum            'C24 H18 N4 O2 Zn'
_chemical_formula_weight         459.79

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

_cell_length_a                   9.8663(6)
_cell_length_b                   9.8663(6)
_cell_length_c                   21.1146(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2055.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.277
_cell_measurement_theta_max      32.608

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.224
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37194
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2477
_reflns_number_gt                2413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_max     1.000
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2015)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2015b)'

_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.4547P] 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 940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2477
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_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
Zn Zn 0.65598(2) 0.65598(2) 0.0000 0.01787(8) Uani 1 2 d S T P . .
O O 0.84568(14) 0.64259(13) 0.02746(6) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.67593(15) 0.51828(15) -0.06874(6) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.45475(16) 0.57298(16) -0.08624(7) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.93396(17) 0.55533(17) 0.00684(8) 0.0180(3) Uani 1 1 d . . . . .
C2 C 1.06626(19) 0.5540(2) 0.03395(9) 0.0236(4) Uani 1 1 d . . . . .
H2 H 1.0872 0.6168 0.0666 0.028 Uiso 1 1 calc R U . . .
C3 C 1.1644(2) 0.4647(2) 0.01421(8) 0.0269(4) Uani 1 1 d . . . . .
H3 H 1.2511 0.4665 0.0338 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1394(2) 0.3709(2) -0.03433(9) 0.0280(4) Uani 1 1 d . . . . .
H4 H 1.2079 0.3096 -0.0478 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0137(2) 0.36984(19) -0.06183(9) 0.0244(4) Uani 1 1 d . . . . .
H5 H 0.9961 0.3071 -0.0949 0.029 Uiso 1 1 calc R U . . .
C6 C 0.90915(18) 0.45884(19) -0.04268(8) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.78423(19) 0.44608(18) -0.07661(8) 0.0200(3) Uani 1 1 d . . . . .
H7 H 0.7804 0.3776 -0.1082 0.024 Uiso 1 1 calc R U . . .
C8 C 0.55815(18) 0.49612(19) -0.10594(8) 0.0193(4) Uani 1 1 d . . . . .
C9 C 0.5493(2) 0.4076(2) -0.15716(9) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.6258 0.3572 -0.1709 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4255(2) 0.3956(2) -0.18731(10) 0.0349(5) Uani 1 1 d . . . . .
H10 H 0.4153 0.3349 -0.2219 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3167(2) 0.4721(2) -0.16705(10) 0.0324(5) Uani 1 1 d . . . . .
H11 H 0.2306 0.4645 -0.1869 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3370(2) 0.5602(2) -0.11705(10) 0.0296(4) Uani 1 1 d . . . . .
H12 H 0.2630 0.6148 -0.1038 0.036 Uiso 1 1 calc R U . . .


_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
Zn O 1.9638(13) . ?
Zn O 1.9638(13) 7 ?
Zn N1 1.9978(14) . ?
Zn N1 1.9978(14) 7 ?
O C1 1.300(2) . ?
N1 C7 1.295(2) . ?
N1 C8 1.420(2) . ?
N2 C12 1.337(3) . ?
N2 C8 1.337(2) . ?
C1 C2 1.425(2) . ?
C1 C6 1.435(2) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.431(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 H12 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
O Zn O 102.44(8) . 7 ?
O Zn N1 94.29(5) . . ?
O Zn N1 116.12(5) 7 . ?
O Zn N1 116.12(5) . 7 ?
O Zn N1 94.29(5) 7 7 ?
N1 Zn N1 131.44(8) . 7 ?
C1 O Zn 125.76(11) . . ?
C7 N1 C8 121.31(15) . . ?
C7 N1 Zn 123.28(12) . . ?
C8 N1 Zn 115.22(11) . . ?
C12 N2 C8 117.25(16) . . ?
O C1 C2 119.02(16) . . ?
O C1 C6 124.69(16) . . ?
C2 C1 C6 116.28(16) . . ?
C3 C2 C1 121.98(18) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.37(18) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.28(18) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.34(18) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 115.50(16) . . ?
C5 C6 C1 119.74(17) . . ?
C7 C6 C1 124.75(16) . . ?
N1 C7 C6 126.73(16) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
N2 C8 C9 123.29(17) . . ?
N2 C8 N1 111.41(15) . . ?
C9 C8 N1 125.30(16) . . ?
C10 C9 C8 117.83(19) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C11 C10 C9 119.83(19) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 117.92(19) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
N2 C12 C11 123.83(19) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?

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
Zn O C1 C2 -176.74(12) . . . . ?
Zn O C1 C6 4.0(2) . . . . ?
O C1 C2 C3 -179.81(17) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 179.30(17) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
O C1 C6 C5 179.15(16) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
O C1 C6 C7 0.6(3) . . . . ?
C2 C1 C6 C7 -178.67(16) . . . . ?
C8 N1 C7 C6 179.54(16) . . . . ?
Zn N1 C7 C6 -5.7(3) . . . . ?
C5 C6 C7 N1 -178.12(17) . . . . ?
C1 C6 C7 N1 0.5(3) . . . . ?
C12 N2 C8 C9 1.6(3) . . . . ?
C12 N2 C8 N1 -179.18(15) . . . . ?
C7 N1 C8 N2 174.35(16) . . . . ?
Zn N1 C8 N2 -0.78(18) . . . . ?
C7 N1 C8 C9 -6.5(3) . . . . ?
Zn N1 C8 C9 178.41(15) . . . . ?
N2 C8 C9 C10 -2.5(3) . . . . ?
N1 C8 C9 C10 178.37(19) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C8 N2 C12 C11 0.6(3) . . . . ?
C10 C11 C12 N2 -1.7(3) . . . . ?

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
C7 H7 O 0.95 2.55 3.316(2) 137.7 2_644
C9 H9 O 0.95 2.53 3.394(2) 150.7 2_644

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.039


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/methanol'
####################################################################### 
# 
# 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_zns2-2
_database_code_depnum_ccdc_archive 'CCDC 1844267'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Δ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 O2 Zn1'
_chemical_formula_sum            'C24 H18 N4 O2 Zn1'
_chemical_formula_weight         459.81
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2
_symmetry_space_group_name_Hall  'P 4abw 2nw'

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

_cell_length_a                   9.9077(12)
_cell_length_b                   9.9077(12)
_cell_length_c                   21.330(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2093.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      4.92
_cell_measurement_theta_max      66.00

_exptl_crystal_description       prisme
_exptl_crystal_colour            yellow-brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16993
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.92
_diffrn_reflns_theta_max         66.00
_reflns_number_total             1799
_reflns_number_gt                1776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.2235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         1799
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65653(2) 0.65653(2) 0.0000 0.04183(10) Uani 1 2 d S . .
O1 O 0.84424(12) 0.64166(11) -0.02760(5) 0.0507(3) Uani 1 1 d . . .
N1 N 0.67641(13) 0.51858(13) 0.06780(5) 0.0401(3) Uani 1 1 d . . .
N2 N 0.45736(14) 0.57291(14) 0.08595(6) 0.0516(4) Uani 1 1 d . . .
C1 C 0.93258(14) 0.55554(15) -0.00721(7) 0.0402(3) Uani 1 1 d . . .
C2 C 1.06309(18) 0.5543(2) -0.03393(8) 0.0525(4) Uani 1 1 d . . .
C3 C 1.1604(2) 0.4662(2) -0.01421(9) 0.0603(5) Uani 1 1 d . . .
C4 C 1.1363(2) 0.3737(2) 0.03315(9) 0.0614(5) Uani 1 1 d . . .
C5 C 1.01271(19) 0.37210(19) 0.06019(8) 0.0538(4) Uani 1 1 d . . .
C6 C 0.90769(17) 0.46016(17) 0.04160(6) 0.0420(3) Uani 1 1 d . . .
C7 C 0.78435(17) 0.44744(16) 0.07527(7) 0.0433(3) Uani 1 1 d . . .
C8 C 0.56016(15) 0.49650(17) 0.10479(7) 0.0424(3) Uani 1 1 d . . .
C9 C 0.3408(2) 0.5593(2) 0.11697(10) 0.0645(5) Uani 1 1 d . . .
C10 C 0.3222(2) 0.4725(3) 0.16598(10) 0.0714(6) Uani 1 1 d . . .
C11 C 0.4292(3) 0.3968(3) 0.18499(10) 0.0782(7) Uani 1 1 d . . .
C12 C 0.5507(2) 0.4086(2) 0.15500(9) 0.0642(5) Uani 1 1 d . . .
H2 H 1.085(2) 0.623(2) -0.0645(9) 0.064(6) Uiso 1 1 d . . .
H3 H 1.242(2) 0.465(2) -0.0306(11) 0.080(7) Uiso 1 1 d . . .
H4 H 1.201(2) 0.309(2) 0.0447(9) 0.068(6) Uiso 1 1 d . . .
H5 H 0.992(2) 0.315(2) 0.0919(10) 0.075(7) Uiso 1 1 d . . .
H7 H 0.7811(18) 0.3762(19) 0.1059(8) 0.050(5) Uiso 1 1 d . . .
H9 H 0.269(3) 0.615(3) 0.1006(10) 0.088(8) Uiso 1 1 d . . .
H10 H 0.240(2) 0.464(2) 0.1845(10) 0.069(6) Uiso 1 1 d . . .
H11 H 0.417(3) 0.344(3) 0.2147(13) 0.104(9) Uiso 1 1 d . . .
H12 H 0.618(3) 0.363(3) 0.1685(11) 0.085(7) Uiso 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 1.9563(12) . ?
Zn1 O1 1.9563(12) 7 ?
Zn1 N1 1.9996(12) 7 ?
Zn1 N1 1.9997(12) . ?
O1 C1 1.2974(19) . ?
N1 C7 1.291(2) . ?
N1 C8 1.413(2) . ?
N2 C8 1.331(2) . ?
N2 C9 1.338(2) . ?
C1 C2 1.413(2) . ?
C1 C6 1.428(2) . ?
C2 C3 1.367(3) . ?
C2 H2 0.97(2) . ?
C3 C4 1.385(3) . ?
C3 H3 0.88(2) . ?
C4 C5 1.354(3) . ?
C4 H4 0.94(2) . ?
C5 C6 1.415(2) . ?
C5 H5 0.91(2) . ?
C6 C7 1.423(2) . ?
C7 H7 0.962(18) . ?
C8 C12 1.384(2) . ?
C9 C10 1.366(3) . ?
C9 H9 0.96(3) . ?
C10 C11 1.361(3) . ?
C10 H10 0.91(2) . ?
C11 C12 1.368(3) . ?
C11 H11 0.83(3) . ?
C12 H12 0.85(2) . ?

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 O1 103.52(7) . 7 ?
O1 Zn1 N1 116.07(5) . 7 ?
O1 Zn1 N1 94.16(5) 7 7 ?
O1 Zn1 N1 94.16(5) . . ?
O1 Zn1 N1 116.07(5) 7 . ?
N1 Zn1 N1 131.12(7) 7 . ?
C1 O1 Zn1 126.15(10) . . ?
C7 N1 C8 121.46(13) . . ?
C7 N1 Zn1 122.96(10) . . ?
C8 N1 Zn1 115.43(10) . . ?
C8 N2 C9 116.98(16) . . ?
O1 C1 C2 119.20(15) . . ?
O1 C1 C6 124.29(14) . . ?
C2 C1 C6 116.51(15) . . ?
C3 C2 C1 121.80(18) . . ?
C3 C2 H2 120.0(12) . . ?
C1 C2 H2 117.9(12) . . ?
C2 C3 C4 121.70(19) . . ?
C2 C3 H3 122.3(16) . . ?
C4 C3 H3 116.0(16) . . ?
C5 C4 C3 118.34(18) . . ?
C5 C4 H4 119.6(13) . . ?
C3 C4 H4 121.9(13) . . ?
C4 C5 C6 122.59(17) . . ?
C4 C5 H5 122.3(15) . . ?
C6 C5 H5 115.1(15) . . ?
C5 C6 C7 115.83(15) . . ?
C5 C6 C1 119.06(15) . . ?
C7 C6 C1 125.10(14) . . ?
N1 C7 C6 126.94(14) . . ?
N1 C7 H7 117.2(11) . . ?
C6 C7 H7 115.9(10) . . ?
N2 C8 C12 122.68(16) . . ?
N2 C8 N1 111.54(13) . . ?
C12 C8 N1 125.78(15) . . ?
N2 C9 C10 124.0(2) . . ?
N2 C9 H9 113.6(14) . . ?
C10 C9 H9 122.4(15) . . ?
C11 C10 C9 118.04(19) . . ?
C11 C10 H10 121.3(14) . . ?
C9 C10 H10 120.6(14) . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 118(2) . . ?
C12 C11 H11 122(2) . . ?
C11 C12 C8 118.4(2) . . ?
C11 C12 H12 118.8(17) . . ?
C8 C12 H12 122.8(17) . . ?

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
O1 Zn1 O1 C1 123.84(14) 7 . . . ?
N1 Zn1 O1 C1 -134.57(12) 7 . . . ?
N1 Zn1 O1 C1 5.76(13) . . . . ?
O1 Zn1 N1 C7 -6.64(13) . . . . ?
O1 Zn1 N1 C7 -113.90(12) 7 . . . ?
N1 Zn1 N1 C7 123.79(13) 7 . . . ?
O1 Zn1 N1 C8 177.74(10) . . . . ?
O1 Zn1 N1 C8 70.49(11) 7 . . . ?
N1 Zn1 N1 C8 -51.82(9) 7 . . . ?
Zn1 O1 C1 C2 177.41(11) . . . . ?
Zn1 O1 C1 C6 -3.0(2) . . . . ?
O1 C1 C2 C3 179.77(16) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -179.02(17) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
O1 C1 C6 C5 -179.41(15) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
O1 C1 C6 C7 -1.1(3) . . . . ?
C2 C1 C6 C7 178.52(15) . . . . ?
C8 N1 C7 C6 -179.51(14) . . . . ?
Zn1 N1 C7 C6 5.1(2) . . . . ?
C5 C6 C7 N1 178.13(16) . . . . ?
C1 C6 C7 N1 -0.3(3) . . . . ?
C9 N2 C8 C12 -1.6(3) . . . . ?
C9 N2 C8 N1 179.04(15) . . . . ?
C7 N1 C8 N2 -174.83(14) . . . . ?
Zn1 N1 C8 N2 0.86(16) . . . . ?
C7 N1 C8 C12 5.8(2) . . . . ?
Zn1 N1 C8 C12 -178.50(15) . . . . ?
C8 N2 C9 C10 -0.1(3) . . . . ?
N2 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C8 -1.3(4) . . . . ?
N2 C8 C12 C11 2.3(3) . . . . ?
N1 C8 C12 C11 -178.43(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.039
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/methanol'
####################################################################### 
# 
# 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_mo_SH_ZnS2N_1M_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1844273'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
Λ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 O2 Zn'
_chemical_formula_sum            'C24 H18 N4 O2 Zn'
_chemical_formula_weight         459.79

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

_cell_length_a                   9.8592(4)
_cell_length_b                   9.8592(4)
_cell_length_c                   21.1220(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2053.14(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      2.280
_cell_measurement_theta_max      27.569

_exptl_crystal_description       octahedron
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans, φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98864
_diffrn_reflns_av_unetI/netI     0.0049
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         27.673
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2387
_reflns_number_gt                2368
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_max     0.995
_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       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND 4.3.1 (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2015b)'

_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+0.6280P] 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 927 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2387
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0440
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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 0.65595(2) 0.65595(2) 0.500000 0.01847(7) Uani 1 2 d S T P . .
O1 O 0.84573(13) 0.64260(12) 0.52738(5) 0.0233(2) Uani 1 1 d . . . . .
N1 N 0.67598(14) 0.51834(14) 0.43127(6) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.93396(16) 0.55535(16) 0.50683(8) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.45485(15) 0.57295(15) 0.41383(7) 0.0237(3) Uani 1 1 d . . . . .
C2 C 1.06621(18) 0.5542(2) 0.53395(8) 0.0246(4) Uani 1 1 d . . . . .
H2 H 1.087093 0.617040 0.566607 0.030 Uiso 1 1 calc R U . . .
C3 C 1.16453(19) 0.46477(19) 0.51427(8) 0.0278(4) Uani 1 1 d . . . . .
H3 H 1.251179 0.466596 0.533927 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1395(2) 0.3709(2) 0.46576(9) 0.0288(4) Uani 1 1 d . . . . .
H4 H 1.208095 0.309560 0.452369 0.035 Uiso 1 1 calc R U . . .
C8 C 0.55832(17) 0.49625(18) 0.39408(7) 0.0201(3) Uani 1 1 d . . . . .
C5 C 1.01382(19) 0.36987(18) 0.43817(8) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.996331 0.307192 0.404999 0.030 Uiso 1 1 calc R U . . .
C7 C 0.78434(18) 0.44598(17) 0.42335(7) 0.0206(3) Uani 1 1 d . . . . .
H7 H 0.780533 0.377441 0.391788 0.025 Uiso 1 1 calc R U . . .
C6 C 0.90914(17) 0.45891(18) 0.45736(8) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.3368(2) 0.5603(2) 0.38306(9) 0.0302(4) Uani 1 1 d . . . . .
H9 H 0.262716 0.614908 0.396392 0.036 Uiso 1 1 calc R U . . .
C10 C 0.31665(19) 0.4723(2) 0.33297(9) 0.0329(4) Uani 1 1 d . . . . .
H10 H 0.230519 0.464774 0.313113 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4254(2) 0.3956(2) 0.31269(9) 0.0357(5) Uani 1 1 d . . . . .
H11 H 0.415182 0.334790 0.278124 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5493(2) 0.4076(2) 0.34286(9) 0.0303(4) Uani 1 1 d . . . . .
H12 H 0.625811 0.357006 0.329109 0.036 Uiso 1 1 calc R U . . .


_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 1.9628(13) . ?
Zn1 O1 1.9628(13) 7_556 ?
Zn1 N1 1.9968(13) . ?
Zn1 N1 1.9968(14) 7_556 ?
O1 C1 1.298(2) . ?
N1 C7 1.295(2) . ?
N1 C8 1.418(2) . ?
C1 C2 1.424(2) . ?
C1 C6 1.434(2) . ?
N2 C8 1.337(2) . ?
N2 C9 1.339(2) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C8 C12 1.394(2) . ?
C5 C6 1.414(2) . ?
C5 H5 0.9500 . ?
C7 C6 1.430(2) . ?
C7 H7 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 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 O1 102.39(7) . 7_556 ?
O1 Zn1 N1 94.27(5) . . ?
O1 Zn1 N1 116.11(5) 7_556 . ?
O1 Zn1 N1 116.11(5) . 7_556 ?
O1 Zn1 N1 94.27(5) 7_556 7_556 ?
N1 Zn1 N1 131.53(8) . 7_556 ?
C1 O1 Zn1 125.78(11) . . ?
C7 N1 C8 121.24(14) . . ?
C7 N1 Zn1 123.34(11) . . ?
C8 N1 Zn1 115.23(11) . . ?
O1 C1 C2 118.97(15) . . ?
O1 C1 C6 124.67(15) . . ?
C2 C1 C6 116.36(15) . . ?
C8 N2 C9 117.34(16) . . ?
C3 C2 C1 121.96(17) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.34(17) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.34(17) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N2 C8 C12 123.25(16) . . ?
N2 C8 N1 111.38(14) . . ?
C12 C8 N1 125.36(15) . . ?
C4 C5 C6 122.27(17) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
N1 C7 C6 126.55(15) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C5 C6 C7 115.37(15) . . ?
C5 C6 C1 119.73(16) . . ?
C7 C6 C1 124.88(15) . . ?
N2 C9 C10 123.69(18) . . ?
N2 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C11 C10 C9 118.02(18) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 119.76(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C8 117.90(18) . . ?
C11 C12 H12 121.0 . . ?
C8 C12 H12 121.0 . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.037


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
####################################################################### 
# 
# 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_p41212
_database_code_depnum_ccdc_archive 'CCDC 1844269'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Δ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II)  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 O2 Zn'
_chemical_formula_sum            'C24 H18 N4 O2 Zn'
_chemical_formula_weight         459.81
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2
_symmetry_space_group_name_Hall  'P 4abw 2nw'

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

_cell_length_a                   9.8258(19)
_cell_length_b                   9.8258(19)
_cell_length_c                   21.005(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2027.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    8378
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.13

_exptl_crystal_description       prisme
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5239
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11665
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.13
_reflns_number_total             1807
_reflns_number_gt                1754
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0121P)²+0.4263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(10)
_refine_ls_number_reflns         1807
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0408
_refine_ls_wR_factor_gt          0.0405
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.655487(17) 0.655487(17) 1.0000 0.01383(8) Uani 1 2 d S . .
O1 O 0.64232(10) 0.84589(12) 1.02727(5) 0.0174(2) Uani 1 1 d . . .
N1 N 0.51797(12) 0.67530(13) 0.93095(6) 0.0142(3) Uani 1 1 d . . .
N2 N 0.57296(13) 0.45353(13) 0.91351(6) 0.0174(3) Uani 1 1 d . . .
C1 C 0.55525(14) 0.93465(14) 1.00675(8) 0.0145(3) Uani 1 1 d . . .
C2 C 0.55338(17) 1.06698(16) 1.03395(8) 0.0184(3) Uani 1 1 d . . .
C3 C 0.46421(16) 1.16544(17) 1.01410(7) 0.0211(3) Uani 1 1 d . . .
C4 C 0.36994(18) 1.13994(18) 0.96551(8) 0.0220(4) Uani 1 1 d . . .
C5 C 0.36910(16) 1.01443(17) 0.93779(8) 0.0199(4) Uani 1 1 d . . .
C6 C 0.45818(16) 0.90917(16) 0.95707(7) 0.0154(3) Uani 1 1 d . . .
C7 C 0.44527(16) 0.78429(17) 0.92304(7) 0.0159(3) Uani 1 1 d . . .
C8 C 0.49565(15) 0.55741(15) 0.89363(7) 0.0155(3) Uani 1 1 d . . .
C9 C 0.55992(17) 0.33529(18) 0.88279(8) 0.0225(4) Uani 1 1 d . . .
C10 C 0.47191(19) 0.31510(17) 0.83262(8) 0.0242(4) Uani 1 1 d . . .
C11 C 0.39509(19) 0.42390(19) 0.81222(8) 0.0260(4) Uani 1 1 d . . .
C12 C 0.40663(18) 0.54791(18) 0.84227(8) 0.0226(4) Uani 1 1 d . . .
H2 H 0.6176(17) 1.0886(17) 1.0659(8) 0.016(4) Uiso 1 1 d . . .
H3 H 0.467(2) 1.254(2) 1.0322(9) 0.030(5) Uiso 1 1 d . . .
H4 H 0.3074(18) 1.2070(17) 0.9520(8) 0.017(5) Uiso 1 1 d . . .
H5 H 0.308(2) 0.9929(19) 0.9076(8) 0.026(5) Uiso 1 1 d . . .
H7 H 0.3771(17) 0.7859(16) 0.8921(7) 0.009(4) Uiso 1 1 d . . .
H9 H 0.6188(19) 0.260(2) 0.8984(8) 0.029(5) Uiso 1 1 d . . .
H10 H 0.4615(19) 0.230(2) 0.8141(9) 0.026(5) Uiso 1 1 d . . .
H11 H 0.336(2) 0.416(2) 0.7793(9) 0.033(5) Uiso 1 1 d . . .
H12 H 0.3588(18) 0.6206(18) 0.8284(8) 0.022(5) Uiso 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 1.9609(12) 7_557 ?
Zn1 O1 1.9609(12) . ?
Zn1 N1 1.9918(13) 7_557 ?
Zn1 N1 1.9918(13) . ?
O1 C1 1.2955(18) . ?
N1 C7 1.298(2) . ?
N1 C8 1.416(2) . ?
N2 C9 1.335(2) . ?
N2 C8 1.339(2) . ?
C1 C2 1.420(2) . ?
C1 C6 1.436(2) . ?
C2 C3 1.370(2) . ?
C2 H2 0.945(18) . ?
C3 C4 1.401(2) . ?
C3 H3 0.95(2) . ?
C4 C5 1.364(2) . ?
C4 H4 0.945(18) . ?
C5 C6 1.414(2) . ?
C5 H5 0.901(19) . ?
C6 C7 1.426(2) . ?
C7 H7 0.934(16) . ?
C8 C12 1.392(2) . ?
C9 C10 1.378(3) . ?
C9 H9 0.99(2) . ?
C10 C11 1.377(3) . ?
C10 H10 0.92(2) . ?
C11 C12 1.377(2) . ?
C11 H11 0.91(2) . ?
C12 H12 0.903(18) . ?

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 O1 102.20(6) 7_557 . ?
O1 Zn1 N1 94.28(5) 7_557 7_557 ?
O1 Zn1 N1 116.17(5) . 7_557 ?
O1 Zn1 N1 116.16(5) 7_557 . ?
O1 Zn1 N1 94.29(5) . . ?
N1 Zn1 N1 131.52(7) 7_557 . ?
C1 O1 Zn1 126.06(10) . . ?
C7 N1 C8 121.26(13) . . ?
C7 N1 Zn1 123.18(11) . . ?
C8 N1 Zn1 115.36(10) . . ?
C9 N2 C8 117.27(14) . . ?
O1 C1 C2 119.41(15) . . ?
O1 C1 C6 124.27(14) . . ?
C2 C1 C6 116.32(14) . . ?
C3 C2 C1 122.16(16) . . ?
C3 C2 H2 118.9(10) . . ?
C1 C2 H2 118.9(10) . . ?
C2 C3 C4 121.21(16) . . ?
C2 C3 H3 120.2(12) . . ?
C4 C3 H3 118.6(12) . . ?
C5 C4 C3 118.48(16) . . ?
C5 C4 H4 119.9(10) . . ?
C3 C4 H4 121.6(10) . . ?
C4 C5 C6 122.37(16) . . ?
C4 C5 H5 121.1(12) . . ?
C6 C5 H5 116.4(12) . . ?
C5 C6 C7 115.52(14) . . ?
C5 C6 C1 119.46(15) . . ?
C7 C6 C1 125.00(14) . . ?
N1 C7 C6 126.65(14) . . ?
N1 C7 H7 119.8(10) . . ?
C6 C7 H7 113.5(10) . . ?
N2 C8 C12 123.16(14) . . ?
N2 C8 N1 111.30(13) . . ?
C12 C8 N1 125.54(14) . . ?
N2 C9 C10 123.72(16) . . ?
N2 C9 H9 115.5(11) . . ?
C10 C9 H9 120.8(11) . . ?
C11 C10 C9 118.06(16) . . ?
C11 C10 H10 120.5(12) . . ?
C9 C10 H10 121.4(12) . . ?
C12 C11 C10 119.94(16) . . ?
C12 C11 H11 118.7(13) . . ?
C10 C11 H11 121.4(13) . . ?
C11 C12 C8 117.80(16) . . ?
C11 C12 H12 120.6(11) . . ?
C8 C12 H12 121.6(11) . . ?

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
O1 Zn1 O1 C1 124.97(13) 7_557 . . . ?
N1 Zn1 O1 C1 -134.00(12) 7_557 . . . ?
N1 Zn1 O1 C1 7.03(12) . . . . ?
O1 Zn1 N1 C7 -113.60(12) 7_557 . . . ?
O1 Zn1 N1 C7 -7.77(13) . . . . ?
N1 Zn1 N1 C7 123.30(13) 7_557 . . . ?
O1 Zn1 N1 C8 71.54(11) 7_557 . . . ?
O1 Zn1 N1 C8 177.37(10) . . . . ?
N1 Zn1 N1 C8 -51.56(9) 7_557 . . . ?
Zn1 O1 C1 C2 176.30(10) . . . . ?
Zn1 O1 C1 C6 -4.0(2) . . . . ?
O1 C1 C2 C3 179.69(14) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 -179.53(15) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
O1 C1 C6 C5 -179.07(14) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
O1 C1 C6 C7 -0.9(2) . . . . ?
C2 C1 C6 C7 178.82(14) . . . . ?
C8 N1 C7 C6 -179.56(14) . . . . ?
Zn1 N1 C7 C6 5.9(2) . . . . ?
C5 C6 C7 N1 177.96(15) . . . . ?
C1 C6 C7 N1 -0.3(3) . . . . ?
C9 N2 C8 C12 -1.6(2) . . . . ?
C9 N2 C8 N1 178.96(13) . . . . ?
C7 N1 C8 N2 -174.32(13) . . . . ?
Zn1 N1 C8 N2 0.65(15) . . . . ?
C7 N1 C8 C12 6.3(2) . . . . ?
Zn1 N1 C8 C12 -178.76(13) . . . . ?
C8 N2 C9 C10 -0.2(2) . . . . ?
N2 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C8 -1.0(3) . . . . ?
N2 C8 C12 C11 2.2(2) . . . . ?
N1 C8 C12 C11 -178.42(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.034
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/methanol'
####################################################################### 
# 
# 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_p41212_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1844271'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Δ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 O2 Zn'
_chemical_formula_sum            'C24 H18 N4 O2 Zn'
_chemical_formula_weight         459.81
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2
_symmetry_space_group_name_Hall  'P 4abw 2nw'

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

_cell_length_a                   9.8329(12)
_cell_length_b                   9.8329(12)
_cell_length_c                   21.061(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2036.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    4437
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.58

_exptl_crystal_description       prisme
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7224
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.58
_reflns_number_total             2344
_reflns_number_gt                2188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(11)
_refine_ls_number_reflns         2344
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.655569(19) 0.655569(19) 0.0000 0.01387(8) Uani 1 2 d S . .
O1 O 0.84549(13) 0.64245(12) -0.02737(5) 0.0171(3) Uani 1 1 d . . .
N1 N 0.67542(14) 0.51786(14) 0.06894(6) 0.0142(3) Uani 1 1 d . . .
N2 N 0.45364(15) 0.57281(14) 0.08636(6) 0.0170(3) Uani 1 1 d . . .
C1 C 0.93439(16) 0.55495(16) -0.00677(8) 0.0140(3) Uani 1 1 d . . .
C2 C 1.06690(19) 0.5534(2) -0.03407(8) 0.0182(4) Uani 1 1 d . . .
C3 C 1.1649(2) 0.46373(19) -0.01405(7) 0.0200(4) Uani 1 1 d . . .
C4 C 1.1398(2) 0.3697(2) 0.03448(8) 0.0214(4) Uani 1 1 d . . .
C5 C 1.01429(19) 0.36912(18) 0.06214(8) 0.0191(4) Uani 1 1 d . . .
C6 C 0.90942(18) 0.45837(19) 0.04292(7) 0.0148(4) Uani 1 1 d . . .
C7 C 0.78352(19) 0.44550(18) 0.07688(8) 0.0165(4) Uani 1 1 d . . .
C8 C 0.55737(17) 0.49551(18) 0.10616(7) 0.0149(4) Uani 1 1 d . . .
C9 C 0.3356(2) 0.5596(2) 0.11723(8) 0.0226(4) Uani 1 1 d . . .
C10 C 0.3156(2) 0.4716(2) 0.16737(9) 0.0237(4) Uani 1 1 d . . .
C11 C 0.4240(2) 0.3951(2) 0.18778(9) 0.0258(5) Uani 1 1 d . . .
C12 C 0.5479(2) 0.4072(2) 0.15779(9) 0.0227(4) Uani 1 1 d . . .
H2 H 1.091(2) 0.619(2) -0.0644(10) 0.024(5) Uiso 1 1 d . . .
H3 H 1.247(2) 0.466(2) -0.0313(10) 0.030(6) Uiso 1 1 d . . .
H4 H 1.2054(19) 0.3107(19) 0.0491(8) 0.015(5) Uiso 1 1 d . . .
H5 H 0.992(2) 0.308(2) 0.0932(9) 0.029(6) Uiso 1 1 d . . .
H7 H 0.781(2) 0.373(2) 0.1059(9) 0.025(5) Uiso 1 1 d . . .
H9 H 0.258(2) 0.621(2) 0.1018(9) 0.034(6) Uiso 1 1 d . . .
H10 H 0.231(2) 0.462(2) 0.1842(9) 0.020(5) Uiso 1 1 d . . .
H11 H 0.414(2) 0.338(2) 0.2218(10) 0.041(7) Uiso 1 1 d . . .
H12 H 0.623(2) 0.355(2) 0.1712(10) 0.029(6) Uiso 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 1.9586(13) . ?
Zn1 O1 1.9586(13) 7 ?
Zn1 N1 1.9950(14) . ?
Zn1 N1 1.9950(14) 7 ?
O1 C1 1.3010(19) . ?
N1 C7 1.290(2) . ?
N1 C8 1.418(2) . ?
N2 C9 1.337(2) . ?
N2 C8 1.339(2) . ?
C1 C2 1.424(2) . ?
C1 C6 1.434(2) . ?
C2 C3 1.372(3) . ?
C2 H2 0.94(2) . ?
C3 C4 1.400(3) . ?
C3 H3 0.89(2) . ?
C4 C5 1.365(3) . ?
C4 H4 0.920(19) . ?
C5 C6 1.413(2) . ?
C5 H5 0.92(2) . ?
C6 C7 1.435(2) . ?
C7 H7 0.94(2) . ?
C8 C12 1.395(2) . ?
C9 C10 1.379(3) . ?
C9 H9 1.03(2) . ?
C10 C11 1.374(3) . ?
C10 H10 0.91(2) . ?
C11 C12 1.377(3) . ?
C11 H11 0.92(2) . ?
C12 H12 0.94(2) . ?

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 O1 102.25(7) . 7 ?
O1 Zn1 N1 94.37(5) . . ?
O1 Zn1 N1 116.07(5) 7 . ?
O1 Zn1 N1 116.07(5) . 7 ?
O1 Zn1 N1 94.37(5) 7 7 ?
N1 Zn1 N1 131.49(8) . 7 ?
C1 O1 Zn1 125.88(11) . . ?
C7 N1 C8 121.16(14) . . ?
C7 N1 Zn1 123.32(12) . . ?
C8 N1 Zn1 115.31(11) . . ?
C9 N2 C8 117.06(15) . . ?
O1 C1 C2 119.17(16) . . ?
O1 C1 C6 124.48(15) . . ?
C2 C1 C6 116.35(16) . . ?
C3 C2 C1 121.69(18) . . ?
C3 C2 H2 118.2(12) . . ?
C1 C2 H2 119.9(12) . . ?
C2 C3 C4 121.68(18) . . ?
C2 C3 H3 119.8(14) . . ?
C4 C3 H3 118.5(14) . . ?
C5 C4 C3 118.24(18) . . ?
C5 C4 H4 119.2(11) . . ?
C3 C4 H4 122.5(12) . . ?
C4 C5 C6 122.35(17) . . ?
C4 C5 H5 121.6(14) . . ?
C6 C5 H5 116.0(14) . . ?
C5 C6 C1 119.68(16) . . ?
C5 C6 C7 115.58(16) . . ?
C1 C6 C7 124.72(16) . . ?
N1 C7 C6 126.69(16) . . ?
N1 C7 H7 119.0(13) . . ?
C6 C7 H7 114.2(13) . . ?
N2 C8 C12 123.07(16) . . ?
N2 C8 N1 111.32(14) . . ?
C12 C8 N1 125.60(16) . . ?
N2 C9 C10 123.87(18) . . ?
N2 C9 H9 115.8(12) . . ?
C10 C9 H9 120.4(12) . . ?
C11 C10 C9 118.18(18) . . ?
C11 C10 H10 121.9(13) . . ?
C9 C10 H10 119.8(13) . . ?
C10 C11 C12 119.70(17) . . ?
C10 C11 H11 120.0(15) . . ?
C12 C11 H11 120.2(15) . . ?
C11 C12 C8 118.05(18) . . ?
C11 C12 H12 120.4(13) . . ?
C8 C12 H12 121.5(13) . . ?

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
O1 Zn1 O1 C1 124.84(14) 7 . . . ?
N1 Zn1 O1 C1 6.96(13) . . . . ?
N1 Zn1 O1 C1 -134.03(12) 7 . . . ?
O1 Zn1 N1 C7 -7.69(14) . . . . ?
O1 Zn1 N1 C7 -113.61(13) 7 . . . ?
N1 Zn1 N1 C7 123.30(14) 7 . . . ?
O1 Zn1 N1 C8 177.49(11) . . . . ?
O1 Zn1 N1 C8 71.57(12) 7 . . . ?
N1 Zn1 N1 C8 -51.51(10) 7 . . . ?
Zn1 O1 C1 C2 176.42(11) . . . . ?
Zn1 O1 C1 C6 -4.2(2) . . . . ?
O1 C1 C2 C3 179.73(16) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C7 -179.74(16) . . . . ?
O1 C1 C6 C5 -179.12(15) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
O1 C1 C6 C7 -0.3(3) . . . . ?
C2 C1 C6 C7 179.02(15) . . . . ?
C8 N1 C7 C6 -179.45(15) . . . . ?
Zn1 N1 C7 C6 6.0(2) . . . . ?
C5 C6 C7 N1 178.03(17) . . . . ?
C1 C6 C7 N1 -0.8(3) . . . . ?
C9 N2 C8 C12 -2.0(3) . . . . ?
C9 N2 C8 N1 179.12(14) . . . . ?
C7 N1 C8 N2 -174.34(15) . . . . ?
Zn1 N1 C8 N2 0.60(17) . . . . ?
C7 N1 C8 C12 6.8(3) . . . . ?
Zn1 N1 C8 C12 -178.21(14) . . . . ?
C8 N2 C9 C10 -0.2(3) . . . . ?
N2 C9 C10 C11 1.5(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C8 -1.6(3) . . . . ?
N2 C8 C12 C11 3.0(3) . . . . ?
N1 C8 C12 C11 -178.36(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.049
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/methanol'
