#########################################################################
#									#
#		THIS IS AN EXAMPLE OF A CIF PRODUCED			#
#		BY THE SHELXL2013 (OR LATER) PROGRAM			#
#									#
#     	     Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.		#
#									#
#########################################################################


data_I

_audit_creation_method                 SHELXL2013
_database_code_depnum_ccdc_archive     ?
_chemical_name_systematic
;\
Poly[[μ₂-(E)-1,2-bis(pyridin-4-yl)ethene][μ₄-(E)-2,2'-\
(diazene-1,2-diyl)dibenzoato][μ₂-(E)-2,2'-(diazene-1,2-\
diyl)dibenzoato]dizinc(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H13 N3 O4 Zn'
_chemical_formula_sum     'C20 H13 N3 O4 Zn'
_chemical_formula_iupac     '[Zn (C14 H8 N2 O4)2 (C12 H10 N2)]'
_chemical_formula_weight     424.70
_chemical_melting_point     ?

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined by the
following loop, which should always be used as a source of symmetry information
in preference to the above space-group names. They are only intended as
comments.
;

_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'

loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.1153(16)
_cell_length_b     9.3797(19)
_cell_length_c     13.350(3)
_cell_angle_alpha     93.81(3)
_cell_angle_beta     105.48(3)
_cell_angle_gamma     114.03(3)
_cell_volume     876.6(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1231
_cell_measurement_theta_min     2.43
_cell_measurement_theta_max     23.78
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     pink
_exptl_crystal_size_max     0.300
_exptl_crystal_size_mid     0.150
_exptl_crystal_size_min     0.150
_exptl_crystal_density_diffrn     1.609
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     432
_exptl_absorpt_coefficient_mu     1.434
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2003)'
_shelx_estimated_absorpt_T_min     0.673
_shelx_estimated_absorpt_T_max     0.814
_exptl_absorpt_correction_T_min     0.773
_exptl_absorpt_correction_T_max     0.806
_exptl_special_details     ?
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7799
_diffrn_reflns_av_R_equivalents     0.0465
_diffrn_reflns_theta_min     1.615
_diffrn_reflns_theta_max     28.392
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.984
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_refine_special_details     ?
_reflns_number_total     4330
_reflns_number_gt     2925
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0841
_refine_ls_R_factor_gt     0.0484
_refine_ls_wR_factor_gt     0.0960
_refine_ls_wR_factor_ref     0.1109
_refine_ls_goodness_of_fit_ref     1.002
_refine_ls_restrained_S_all     1.002
_refine_ls_number_reflns     4330
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.423
_refine_diff_density_min     -0.495
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .

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'

_computing_data_collection     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'SAINT (Bruker, 2003)'
_computing_data_reduction     'SAINT (Bruker, 2003)'
_computing_structure_solution     'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)
;

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.38309(5) 0.45236(5) 0.33718(3) 0.03066(13) Uani d 1 . .
    C C1 0.3888(4) 0.6644(3) 0.5065(3) 0.0272(7) Uani d 1 . .
    C C2 0.3073(4) 0.7622(4) 0.5506(2) 0.0275(7) Uani d 1 . .
    C C3 0.4283(5) 0.9177(4) 0.6029(3) 0.0410(9) Uani d 1 . .
    H H3 0.5590 0.9539 0.6179 0.049 Uiso calc 1 . .
    C C4 0.3601(6) 1.0208(4) 0.6334(3) 0.0487(10) Uani d 1 . .
    H H4 0.4444 1.1242 0.6699 0.058 Uiso calc 1 . .
    C C5 0.1661(5) 0.9692(4) 0.6093(3) 0.0424(9) Uani d 1 . .
    H H5 0.1191 1.0387 0.6279 0.051 Uiso calc 1 . .
    C C6 0.0421(5) 0.8145(4) 0.5576(3) 0.0375(8) Uani d 1 . .
    H H6 -0.0886 0.7803 0.5408 0.045 Uiso calc 1 . .
    C C7 0.1110(4) 0.7100(4) 0.5306(2) 0.0266(7) Uani d 1 . .
    C C8 0.6038(5) 0.5271(4) 0.2250(3) 0.0319(7) Uani d 1 . .
    C C9 0.7638(4) 0.6074(4) 0.1808(3) 0.0295(7) Uani d 1 . .
    C C10 0.9440(5) 0.7020(4) 0.2511(3) 0.0378(8) Uani d 1 . .
    H H10 0.9597 0.7287 0.3225 0.045 Uiso calc 1 . .
    C C11 1.1019(5) 0.7576(4) 0.2169(3) 0.0454(9) Uani d 1 . .
    H H11 1.2224 0.8207 0.2654 0.054 Uiso calc 1 . .
    C C12 1.0812(5) 0.7200(5) 0.1120(3) 0.0482(10) Uani d 1 . .
    H H12 1.1878 0.7565 0.0896 0.058 Uiso calc 1 . .
    C C13 0.9028(5) 0.6281(4) 0.0392(3) 0.0403(9) Uani d 1 . .
    H H13 0.8886 0.6020 -0.0320 0.048 Uiso calc 1 . .
    C C14 0.7439(4) 0.5748(4) 0.0737(3) 0.0301(7) Uani d 1 . .
    C C15 -0.0319(4) 0.3288(4) 0.2245(3) 0.0312(7) Uani d 1 . .
    H H15 -0.0138 0.4227 0.2638 0.037 Uiso calc 1 . .
    C C16 -0.2094(4) 0.2310(4) 0.1563(3) 0.0335(8) Uani d 1 . .
    H H16 -0.3077 0.2606 0.1488 0.040 Uiso calc 1 . .
    C C17 -0.2445(4) 0.0881(4) 0.0979(3) 0.0315(7) Uani d 1 . .
    C C18 -0.0903(5) 0.0506(4) 0.1155(3) 0.0362(8) Uani d 1 . .
    H H18 -0.1071 -0.0460 0.0809 0.043 Uiso calc 1 . .
    C C19 0.0861(5) 0.1564(4) 0.1839(3) 0.0339(8) Uani d 1 . .
    H H19 0.1871 0.1300 0.1930 0.041 Uiso calc 1 . .
    C C20 -0.4296(4) -0.0189(4) 0.0195(3) 0.0361(8) Uani d 1 . .
    H H20 -0.4493 -0.1217 -0.0047 0.043 Uiso calc 1 . .
    N N1 -0.0272(3) 0.5499(3) 0.4831(2) 0.0293(6) Uani d 1 . .
    N N2 0.5638(4) 0.4837(3) -0.0072(2) 0.0339(7) Uani d 1 . .
    N N3 0.1184(3) 0.2957(3) 0.2378(2) 0.0290(6) Uani d 1 . .
    O O1 0.3036(3) 0.5906(3) 0.41223(18) 0.0339(5) Uani d 1 . .
    O O2 0.5448(3) 0.6719(3) 0.56363(19) 0.0360(6) Uani d 1 . .
    O O3 0.5075(3) 0.3813(3) 0.1989(2) 0.0435(6) Uani d 1 . .
    O O4 0.5838(3) 0.6125(3) 0.2938(2) 0.0452(6) Uani d 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 O2 2_666 1.950(2) yes
    Zn1 O4 . 1.968(3) yes
    Zn1 O1 . 1.988(2) yes
    Zn1 N3 . 2.046(3) yes
    Zn1 C8 . 2.548(3) ?
    C1 O1 . 1.254(4) ?
    C1 O2 . 1.263(4) ?
    C1 C2 . 1.502(4) ?
    C2 C3 . 1.382(4) ?
    C2 C7 . 1.403(4) ?
    C3 C4 . 1.383(5) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.380(5) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.379(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.382(4) ?
    C6 H6 . 0.9300 ?
    C7 N1 . 1.428(4) ?
    C8 O3 . 1.234(4) ?
    C8 O4 . 1.265(4) ?
    C8 C9 . 1.508(4) ?
    C9 C10 . 1.381(4) ?
    C9 C14 . 1.392(4) ?
    C10 C11 . 1.387(5) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.370(5) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.380(5) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.396(4) ?
    C13 H13 . 0.9300 ?
    C14 N2 . 1.432(4) ?
    C15 N3 . 1.347(4) ?
    C15 C16 . 1.363(4) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.385(4) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.398(4) ?
    C17 C20 . 1.468(4) ?
    C18 C19 . 1.375(4) ?
    C18 H18 . 0.9300 ?
    C19 N3 . 1.338(4) ?
    C19 H19 . 0.9300 ?
    C20 C20 2_455 1.318(6) ?
    C20 H20 . 0.9300 ?
    N1 N1 2_566 1.250(5) ?
    N2 N2 2_665 1.249(5) ?
    O2 Zn1 2_666 1.950(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 Zn1 O4 2_666 . 118.20(10) yes
    O2 Zn1 O1 2_666 . 107.12(10) yes
    O4 Zn1 O1 . . 100.81(10) yes
    O2 Zn1 N3 2_666 . 104.20(11) yes
    O4 Zn1 N3 . . 125.34(11) yes
    O1 Zn1 N3 . . 97.67(10) yes
    O2 Zn1 C8 2_666 . 109.36(10) ?
    O4 Zn1 C8 . . 29.08(10) ?
    O1 Zn1 C8 . . 128.64(10) ?
    N3 Zn1 C8 . . 106.88(11) ?
    O1 C1 O2 . . 124.6(3) ?
    O1 C1 C2 . . 117.1(3) ?
    O2 C1 C2 . . 118.1(3) ?
    C3 C2 C7 . . 117.9(3) ?
    C3 C2 C1 . . 118.6(3) ?
    C7 C2 C1 . . 123.1(3) ?
    C2 C3 C4 . . 121.7(3) ?
    C2 C3 H3 . . 119.1 ?
    C4 C3 H3 . . 119.1 ?
    C5 C4 C3 . . 119.5(3) ?
    C5 C4 H4 . . 120.2 ?
    C3 C4 H4 . . 120.2 ?
    C4 C5 C6 . . 120.0(3) ?
    C4 C5 H5 . . 120.0 ?
    C6 C5 H5 . . 120.0 ?
    C5 C6 C7 . . 120.4(3) ?
    C5 C6 H6 . . 119.8 ?
    C7 C6 H6 . . 119.8 ?
    C6 C7 C2 . . 120.4(3) ?
    C6 C7 N1 . . 116.4(3) ?
    C2 C7 N1 . . 123.2(3) ?
    O3 C8 O4 . . 122.8(3) ?
    O3 C8 C9 . . 119.5(3) ?
    O4 C8 C9 . . 117.5(3) ?
    O3 C8 Zn1 . . 73.71(19) ?
    O4 C8 Zn1 . . 49.10(16) ?
    C9 C8 Zn1 . . 165.6(2) ?
    C10 C9 C14 . . 118.2(3) ?
    C10 C9 C8 . . 118.3(3) ?
    C14 C9 C8 . . 123.0(3) ?
    C9 C10 C11 . . 121.0(3) ?
    C9 C10 H10 . . 119.5 ?
    C11 C10 H10 . . 119.5 ?
    C12 C11 C10 . . 120.2(3) ?
    C12 C11 H11 . . 119.9 ?
    C10 C11 H11 . . 119.9 ?
    C11 C12 C13 . . 120.3(3) ?
    C11 C12 H12 . . 119.9 ?
    C13 C12 H12 . . 119.9 ?
    C12 C13 C14 . . 119.3(3) ?
    C12 C13 H13 . . 120.4 ?
    C14 C13 H13 . . 120.4 ?
    C9 C14 C13 . . 121.0(3) ?
    C9 C14 N2 . . 123.3(3) ?
    C13 C14 N2 . . 115.7(3) ?
    N3 C15 C16 . . 123.1(3) ?
    N3 C15 H15 . . 118.4 ?
    C16 C15 H15 . . 118.4 ?
    C15 C16 C17 . . 120.6(3) ?
    C15 C16 H16 . . 119.7 ?
    C17 C16 H16 . . 119.7 ?
    C16 C17 C18 . . 116.2(3) ?
    C16 C17 C20 . . 123.3(3) ?
    C18 C17 C20 . . 120.5(3) ?
    C19 C18 C17 . . 120.2(3) ?
    C19 C18 H18 . . 119.9 ?
    C17 C18 H18 . . 119.9 ?
    N3 C19 C18 . . 122.8(3) ?
    N3 C19 H19 . . 118.6 ?
    C18 C19 H19 . . 118.6 ?
    C20 C20 C17 2_455 . 125.3(4) ?
    C20 C20 H20 2_455 . 117.4 ?
    C17 C20 H20 . . 117.4 ?
    N1 N1 C7 2_566 . 112.5(3) ?
    N2 N2 C14 2_665 . 112.2(3) ?
    C19 N3 C15 . . 117.1(3) ?
    C19 N3 Zn1 . . 121.9(2) ?
    C15 N3 Zn1 . . 121.0(2) ?
    C1 O1 Zn1 . . 124.4(2) ?
    C1 O2 Zn1 . 2_666 134.9(2) ?
    C8 O4 Zn1 . . 101.8(2) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 C1 C2 C3 . . . . -131.0(3) ?
    O2 C1 C2 C3 . . . . 43.6(4) ?
    O1 C1 C2 C7 . . . . 41.2(4) ?
    O2 C1 C2 C7 . . . . -144.1(3) ?
    C7 C2 C3 C4 . . . . -1.1(5) ?
    C1 C2 C3 C4 . . . . 171.5(3) ?
    C2 C3 C4 C5 . . . . -1.4(6) ?
    C3 C4 C5 C6 . . . . 1.7(6) ?
    C4 C5 C6 C7 . . . . 0.7(6) ?
    C5 C6 C7 C2 . . . . -3.3(5) ?
    C5 C6 C7 N1 . . . . 176.4(3) ?
    C3 C2 C7 C6 . . . . 3.5(5) ?
    C1 C2 C7 C6 . . . . -168.8(3) ?
    C3 C2 C7 N1 . . . . -176.2(3) ?
    C1 C2 C7 N1 . . . . 11.5(5) ?
    O3 C8 C9 C10 . . . . -125.1(4) ?
    O4 C8 C9 C10 . . . . 49.9(4) ?
    Zn1 C8 C9 C10 . . . . 29.9(11) ?
    O3 C8 C9 C14 . . . . 46.4(5) ?
    O4 C8 C9 C14 . . . . -138.6(3) ?
    Zn1 C8 C9 C14 . . . . -158.6(8) ?
    C14 C9 C10 C11 . . . . -2.6(5) ?
    C8 C9 C10 C11 . . . . 169.3(3) ?
    C9 C10 C11 C12 . . . . 0.3(6) ?
    C10 C11 C12 C13 . . . . 0.8(6) ?
    C11 C12 C13 C14 . . . . 0.4(6) ?
    C10 C9 C14 C13 . . . . 3.8(5) ?
    C8 C9 C14 C13 . . . . -167.7(3) ?
    C10 C9 C14 N2 . . . . -177.5(3) ?
    C8 C9 C14 N2 . . . . 11.0(5) ?
    C12 C13 C14 C9 . . . . -2.7(5) ?
    C12 C13 C14 N2 . . . . 178.5(3) ?
    N3 C15 C16 C17 . . . . 1.5(5) ?
    C15 C16 C17 C18 . . . . 1.4(5) ?
    C15 C16 C17 C20 . . . . -177.0(3) ?
    C16 C17 C18 C19 . . . . -2.9(5) ?
    C20 C17 C18 C19 . . . . 175.6(3) ?
    C17 C18 C19 N3 . . . . 1.5(5) ?
    C16 C17 C20 C20 . . . 2_455 13.6(7) ?
    C18 C17 C20 C20 . . . 2_455 -164.8(5) ?
    C6 C7 N1 N1 . . . 2_566 -139.0(4) ?
    C2 C7 N1 N1 . . . 2_566 40.6(5) ?
    C9 C14 N2 N2 . . . 2_665 40.5(5) ?
    C13 C14 N2 N2 . . . 2_665 -140.7(4) ?
    C18 C19 N3 C15 . . . . 1.4(5) ?
    C18 C19 N3 Zn1 . . . . -179.0(3) ?
    C16 C15 N3 C19 . . . . -3.0(5) ?
    C16 C15 N3 Zn1 . . . . 177.5(3) ?
    O2 C1 O1 Zn1 . . . . 6.2(4) ?
    C2 C1 O1 Zn1 . . . . -179.46(19) ?
    O1 C1 O2 Zn1 . . . 2_666 -91.7(4) ?
    C2 C1 O2 Zn1 . . . 2_666 94.1(3) ?
    O3 C8 O4 Zn1 . . . . 1.2(4) ?
    C9 C8 O4 Zn1 . . . . -173.6(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C16 H16 O3 1_455 0.93 2.41 3.289(4) 158.2
    C4 H4 O4 2_676 0.93 2.60 3.320(4) 135.0
    C15 H15 O1 . 0.93 2.57 3.134(4) 119.6
_shelxl_version_number       '20.13'

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_vrf_PUBL004_GLOBAL
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;
_vrf_PUBL010_GLOBAL
;
PROBLEM: _publ_author_address is missing. Author(s) address(es).
RESPONSE: Example CIF
;
_vrf_PUBL012_GLOBAL
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: Example CIF
;
# end Validation Reply Form
