##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;\
Hexakis(μ-benzoato-κ²O:O')bis(pyridine-3-carbonitrile-\
κN¹)trizinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C54 H38 N4 O12 Zn3'
_chemical_formula_sum     'C54 H38 N4 O12 Zn3'
_chemical_formula_iupac     '[Zn3 (C6 H5 O2)6 (C6 H4 N2)2]'
_chemical_formula_weight     1130.99
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P bca'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     21.7698(4)
_cell_length_b     10.7768(2)
_cell_length_c     22.2272(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     5214.70(17)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9334
_cell_measurement_theta_min     3.23
_cell_measurement_theta_max     26.38
_cell_measurement_temperature     296(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.441
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2304
_exptl_absorpt_coefficient_mu     1.434
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_absorpt_correction_T_min     0.769
_exptl_absorpt_correction_T_max     0.805
_exptl_special_details     ?
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     57535
_diffrn_reflns_av_R_equivalents     0.0439
_diffrn_reflns_av_sigmaI/netI     0.0248
_diffrn_reflns_theta_min     2.79
_diffrn_reflns_theta_max     26.32
_diffrn_reflns_theta_full     26.32
_diffrn_measured_fraction_theta_max     0.980
_diffrn_measured_fraction_theta_full     0.980
_diffrn_reflns_limit_h_min     -27
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     5205
_reflns_number_gt     4090
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0836
_refine_ls_R_factor_gt     0.0605
_refine_ls_wR_factor_gt     0.1219
_refine_ls_wR_factor_ref     0.1357
_refine_ls_goodness_of_fit_ref     1.252
_refine_ls_restrained_S_all     1.252
_refine_ls_number_reflns     5205
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0000P)²+23.0318P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.508
_refine_diff_density_min     -0.530
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_extinction_coef     0.0033(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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, 2012)
;
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) 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_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.5000 1.0000 0.5000 0.0328(2) Uani d S 1 2 . .
    Zn Zn2 0.54302(3) 0.72121(5) 0.44260(3) 0.03771(19) Uani d . 1 1 . .
    O O1 0.4419(2) 0.8554(4) 0.51623(18) 0.0620(12) Uani d . 1 1 . .
    O O2 0.45578(16) 0.6924(3) 0.45634(16) 0.0465(9) Uani d . 1 1 . .
    O O3 0.49893(17) 0.9704(4) 0.40584(14) 0.0465(9) Uani d . 1 1 . .
    O O4 0.56537(18) 0.8269(3) 0.37406(16) 0.0488(9) Uani d . 1 1 . .
    O O5 0.57926(19) 0.8901(4) 0.50701(17) 0.0606(12) Uani d . 1 1 . .
    O O6 0.5925(2) 0.6912(4) 0.51883(19) 0.0621(11) Uani d . 1 1 . .
    N N1 0.5624(2) 0.5518(4) 0.40092(19) 0.0405(10) Uani d . 1 1 . .
    N N2 0.7379(3) 0.3920(7) 0.2993(3) 0.097(2) Uani d . 1 1 . .
    C C1 0.4237(2) 0.7599(5) 0.4913(2) 0.0385(11) Uani d . 1 1 . .
    C C2 0.3595(2) 0.7168(5) 0.5033(2) 0.0452(12) Uani d . 1 1 . .
    C C3 0.3211(3) 0.7890(7) 0.5383(3) 0.074(2) Uani d . 1 1 . .
    H H3 0.3343 0.8653 0.5529 0.089 Uiso calc R 1 1 . .
    C C4 0.2615(4) 0.7454(11) 0.5515(5) 0.112(4) Uani d . 1 1 . .
    H H4 0.2352 0.7932 0.5749 0.135 Uiso calc R 1 1 . .
    C C5 0.2423(4) 0.6337(12) 0.5300(5) 0.115(4) Uani d . 1 1 . .
    H H5 0.2029 0.6057 0.5386 0.137 Uiso calc R 1 1 . .
    C C6 0.2798(4) 0.5641(9) 0.4966(4) 0.100(3) Uani d . 1 1 . .
    H H6 0.2663 0.4875 0.4826 0.120 Uiso calc R 1 1 . .
    C C7 0.3387(3) 0.6039(7) 0.4822(3) 0.0672(18) Uani d . 1 1 . .
    H H7 0.3640 0.5545 0.4585 0.081 Uiso calc R 1 1 . .
    C C8 0.5356(2) 0.9277(5) 0.3681(2) 0.0383(11) Uani d . 1 1 . .
    C C9 0.5447(3) 0.9980(5) 0.3106(2) 0.0414(12) Uani d . 1 1 . .
    C C10 0.5983(3) 0.9883(6) 0.2789(3) 0.0588(16) Uani d . 1 1 . .
    H H10 0.6289 0.9348 0.2923 0.071 Uiso calc R 1 1 . .
    C C11 0.6075(4) 1.0582(7) 0.2266(3) 0.078(2) Uani d . 1 1 . .
    H H11 0.6445 1.0533 0.2058 0.094 Uiso calc R 1 1 . .
    C C12 0.5609(4) 1.1346(7) 0.2062(3) 0.077(2) Uani d . 1 1 . .
    H H12 0.5664 1.1804 0.1712 0.092 Uiso calc R 1 1 . .
    C C13 0.5067(4) 1.1432(6) 0.2372(3) 0.0680(19) Uani d . 1 1 . .
    H H13 0.4755 1.1946 0.2231 0.082 Uiso calc R 1 1 . .
    C C14 0.4982(3) 1.0756(5) 0.2896(2) 0.0516(14) Uani d . 1 1 . .
    H H14 0.4615 1.0820 0.3107 0.062 Uiso calc R 1 1 . .
    C C15 0.5997(2) 0.8003(6) 0.5365(2) 0.0447(13) Uani d . 1 1 . .
    C C16 0.6358(2) 0.8249(5) 0.5925(2) 0.0442(12) Uani d . 1 1 . .
    C C17 0.6485(3) 0.9441(6) 0.6100(3) 0.0621(16) Uani d . 1 1 . .
    H H17 0.6345 1.0107 0.5871 0.075 Uiso calc R 1 1 . .
    C C18 0.6823(4) 0.9651(8) 0.6621(4) 0.089(2) Uani d . 1 1 . .
    H H18 0.6914 1.0458 0.6739 0.106 Uiso calc R 1 1 . .
    C C19 0.7022(4) 0.8669(10) 0.6959(4) 0.098(3) Uani d . 1 1 . .
    H H19 0.7250 0.8815 0.7306 0.118 Uiso calc R 1 1 . .
    C C20 0.6892(4) 0.7477(10) 0.6794(4) 0.102(3) Uani d . 1 1 . .
    H H20 0.7028 0.6814 0.7026 0.122 Uiso calc R 1 1 . .
    C C21 0.6555(3) 0.7270(7) 0.6276(3) 0.0717(19) Uani d . 1 1 . .
    H H21 0.6459 0.6461 0.6163 0.086 Uiso calc R 1 1 . .
    C C22 0.6160(2) 0.5327(5) 0.3742(2) 0.0457(13) Uani d . 1 1 . .
    H H22 0.6449 0.5962 0.3741 0.055 Uiso calc R 1 1 . .
    C C23 0.6306(3) 0.4213(5) 0.3463(2) 0.0478(13) Uani d . 1 1 . .
    C C24 0.5872(3) 0.3277(6) 0.3463(3) 0.0590(16) Uani d . 1 1 . .
    H H24 0.5956 0.2521 0.3278 0.071 Uiso calc R 1 1 . .
    C C25 0.5316(3) 0.3474(5) 0.3739(3) 0.0573(16) Uani d . 1 1 . .
    H H25 0.5018 0.2857 0.3742 0.069 Uiso calc R 1 1 . .
    C C26 0.5208(3) 0.4603(5) 0.4012(2) 0.0465(13) Uani d . 1 1 . .
    H H26 0.4834 0.4732 0.4204 0.056 Uiso calc R 1 1 . .
    C C27 0.6905(3) 0.4056(7) 0.3197(3) 0.0641(17) Uani d . 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 O1 . 2.039(4) yes
    Zn1 O1 5_676 2.039(4) ?
    Zn1 O3 . 2.117(3) yes
    Zn1 O3 5_676 2.117(3) ?
    Zn1 O5 . 2.099(4) yes
    Zn1 O5 5_676 2.099(4) ?
    Zn2 O2 . 1.948(4) yes
    Zn2 O4 . 1.963(4) yes
    Zn2 O5 . 2.446(5) ?
    Zn2 O6 . 2.034(4) yes
    Zn2 N1 . 2.091(4) yes
    Zn2 C15 . 2.571(5) ?
    O1 C1 . 1.235(6) ?
    O2 C1 . 1.274(6) ?
    O3 C8 . 1.245(6) ?
    O4 C8 . 1.272(6) ?
    O5 C15 . 1.251(7) ?
    O6 C15 . 1.250(7) ?
    N1 C22 . 1.326(7) ?
    N1 C26 . 1.339(7) ?
    N2 C27 . 1.138(8) ?
    C1 C2 . 1.496(7) ?
    C2 C7 . 1.381(8) ?
    C2 C3 . 1.383(8) ?
    C3 C4 . 1.411(11) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.361(14) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.335(14) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.388(9) ?
    C6 H6 . 0.9300 ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.500(7) ?
    C9 C10 . 1.367(8) ?
    C9 C14 . 1.393(8) ?
    C10 C11 . 1.400(9) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.382(10) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.370(10) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.385(8) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.494(7) ?
    C16 C17 . 1.370(8) ?
    C16 C21 . 1.381(8) ?
    C17 C18 . 1.391(9) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.369(12) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.366(12) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.384(9) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.387(7) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.382(8) ?
    C23 C27 . 1.441(8) ?
    C24 C25 . 1.373(8) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.379(7) ?
    C25 H25 . 0.9300 ?
    C26 H26 . 0.9300 ?
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
    O1 Zn1 O1 5_676 . 180.0000(10)
                                 ?
    O1 Zn1 O5 5_676 . 86.25(19) ?
    O1 Zn1 O5 . . 93.75(19) ?
    O1 Zn1 O5 5_676 5_676 93.75(19) ?
    O1 Zn1 O5 . 5_676 86.25(19) ?
    O5 Zn1 O5 . 5_676 180.0000(10)
                                 ?
    O1 Zn1 O3 5_676 . 86.97(16) ?
    O1 Zn1 O3 . . 93.03(16) ?
    O5 Zn1 O3 . . 89.85(14) ?
    O5 Zn1 O3 5_676 . 90.15(14) ?
    O1 Zn1 O3 5_676 5_676 93.03(16) ?
    O1 Zn1 O3 . 5_676 86.97(16) ?
    O5 Zn1 O3 . 5_676 90.15(14) ?
    O5 Zn1 O3 5_676 5_676 89.85(14) ?
    O3 Zn1 O3 . 5_676 180.0000(10)
                                 ?
    O2 Zn2 O4 . . 117.11(16) ?
    O2 Zn2 O6 . . 111.11(17) ?
    O4 Zn2 O6 . . 127.42(18) ?
    O2 Zn2 N1 . . 97.29(16) ?
    O4 Zn2 N1 . . 96.46(16) ?
    O6 Zn2 N1 . . 97.08(17) ?
    O2 Zn2 O5 . . 109.96(14) ?
    O4 Zn2 O5 . . 86.72(15) ?
    O6 Zn2 O5 . . 57.31(15) ?
    N1 Zn2 O5 . . 147.56(15) ?
    O2 Zn2 C15 . . 113.20(16) ?
    O4 Zn2 C15 . . 108.58(17) ?
    O6 Zn2 C15 . . 28.58(17) ?
    N1 Zn2 C15 . . 123.54(17) ?
    O5 Zn2 C15 . . 28.74(15) ?
    C1 O1 Zn1 . . 139.2(4) ?
    C1 O2 Zn2 . . 122.6(3) ?
    C8 O3 Zn1 . . 135.6(3) ?
    C8 O4 Zn2 . . 116.7(3) ?
    C15 O5 Zn1 . . 140.2(4) ?
    C15 O5 Zn2 . . 81.2(3) ?
    Zn1 O5 Zn2 . . 96.39(16) ?
    C15 O6 Zn2 . . 100.3(4) ?
    C22 N1 C26 . . 118.9(5) ?
    C22 N1 Zn2 . . 120.8(4) ?
    C26 N1 Zn2 . . 120.3(4) ?
    O1 C1 O2 . . 125.0(5) ?
    O1 C1 C2 . . 118.7(5) ?
    O2 C1 C2 . . 116.3(5) ?
    C7 C2 C3 . . 119.2(6) ?
    C7 C2 C1 . . 121.3(5) ?
    C3 C2 C1 . . 119.4(6) ?
    C2 C3 C4 . . 119.1(8) ?
    C2 C3 H3 . . 120.5 ?
    C4 C3 H3 . . 120.5 ?
    C5 C4 C3 . . 120.2(9) ?
    C5 C4 H4 . . 119.9 ?
    C3 C4 H4 . . 119.9 ?
    C6 C5 C4 . . 120.4(8) ?
    C6 C5 H5 . . 119.8 ?
    C4 C5 H5 . . 119.8 ?
    C5 C6 C7 . . 121.3(9) ?
    C5 C6 H6 . . 119.4 ?
    C7 C6 H6 . . 119.4 ?
    C2 C7 C6 . . 119.8(8) ?
    C2 C7 H7 . . 120.1 ?
    C6 C7 H7 . . 120.1 ?
    O3 C8 O4 . . 124.9(5) ?
    O3 C8 C9 . . 118.2(5) ?
    O4 C8 C9 . . 116.9(5) ?
    C10 C9 C14 . . 119.6(5) ?
    C10 C9 C8 . . 120.9(5) ?
    C14 C9 C8 . . 119.5(5) ?
    C9 C10 C11 . . 120.5(7) ?
    C9 C10 H10 . . 119.7 ?
    C11 C10 H10 . . 119.7 ?
    C12 C11 C10 . . 119.2(7) ?
    C12 C11 H11 . . 120.4 ?
    C10 C11 H11 . . 120.4 ?
    C13 C12 C11 . . 120.5(6) ?
    C13 C12 H12 . . 119.8 ?
    C11 C12 H12 . . 119.8 ?
    C12 C13 C14 . . 120.1(7) ?
    C12 C13 H13 . . 119.9 ?
    C14 C13 H13 . . 119.9 ?
    C13 C14 C9 . . 120.0(6) ?
    C13 C14 H14 . . 120.0 ?
    C9 C14 H14 . . 120.0 ?
    O6 C15 O5 . . 121.2(5) ?
    O6 C15 C16 . . 119.7(5) ?
    O5 C15 C16 . . 119.1(5) ?
    O6 C15 Zn2 . . 51.1(3) ?
    O5 C15 Zn2 . . 70.1(3) ?
    C16 C15 Zn2 . . 170.7(4) ?
    C17 C16 C21 . . 119.6(6) ?
    C17 C16 C15 . . 120.6(5) ?
    C21 C16 C15 . . 119.8(5) ?
    C16 C17 C18 . . 119.7(7) ?
    C16 C17 H17 . . 120.1 ?
    C18 C17 H17 . . 120.1 ?
    C19 C18 C17 . . 120.0(8) ?
    C19 C18 H18 . . 120.0 ?
    C17 C18 H18 . . 120.0 ?
    C20 C19 C18 . . 120.9(7) ?
    C20 C19 H19 . . 119.6 ?
    C18 C19 H19 . . 119.6 ?
    C19 C20 C21 . . 119.1(8) ?
    C19 C20 H20 . . 120.4 ?
    C21 C20 H20 . . 120.4 ?
    C16 C21 C20 . . 120.8(7) ?
    C16 C21 H21 . . 119.6 ?
    C20 C21 H21 . . 119.6 ?
    N1 C22 C23 . . 122.4(5) ?
    N1 C22 H22 . . 118.8 ?
    C23 C22 H22 . . 118.8 ?
    C24 C23 C22 . . 118.4(5) ?
    C24 C23 C27 . . 122.1(5) ?
    C22 C23 C27 . . 119.5(6) ?
    C25 C24 C23 . . 119.3(5) ?
    C25 C24 H24 . . 120.4 ?
    C23 C24 H24 . . 120.4 ?
    C24 C25 C26 . . 118.9(6) ?
    C24 C25 H25 . . 120.6 ?
    C26 C25 H25 . . 120.6 ?
    N1 C26 C25 . . 122.2(5) ?
    N1 C26 H26 . . 118.9 ?
    C25 C26 H26 . . 118.9 ?
    N2 C27 C23 . . 179.1(8) ?
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
    O5 Zn1 O1 C1 . . . . -70.0(6) ?
    O5 Zn1 O1 C1 5_676 . . . 110.0(6) ?
    O3 Zn1 O1 C1 . . . . 20.0(6) ?
    O3 Zn1 O1 C1 5_676 . . . -160.0(6) ?
    O4 Zn2 O2 C1 . . . . -92.5(4) ?
    O6 Zn2 O2 C1 . . . . 65.8(4) ?
    N1 Zn2 O2 C1 . . . . 166.4(4) ?
    O5 Zn2 O2 C1 . . . . 4.2(4) ?
    C15 Zn2 O2 C1 . . . . 35.0(4) ?
    O1 Zn1 O3 C8 5_676 . . . 73.7(5) ?
    O1 Zn1 O3 C8 . . . . -106.3(5) ?
    O5 Zn1 O3 C8 . . . . -12.5(5) ?
    O5 Zn1 O3 C8 5_676 . . . 167.5(5) ?
    O2 Zn2 O4 C8 . . . . 46.3(4) ?
    O6 Zn2 O4 C8 . . . . -108.0(4) ?
    N1 Zn2 O4 C8 . . . . 147.9(4) ?
    O5 Zn2 O4 C8 . . . . -64.5(4) ?
    C15 Zn2 O4 C8 . . . . -83.4(4) ?
    O1 Zn1 O5 C15 5_676 . . . 143.5(6) ?
    O1 Zn1 O5 C15 . . . . -36.5(6) ?
    O3 Zn1 O5 C15 . . . . -129.6(6) ?
    O3 Zn1 O5 C15 5_676 . . . 50.4(6) ?
    O1 Zn1 O5 Zn2 5_676 . . . -132.68(16) ?
    O1 Zn1 O5 Zn2 . . . . 47.32(16) ?
    O3 Zn1 O5 Zn2 . . . . -45.71(15) ?
    O3 Zn1 O5 Zn2 5_676 . . . 134.29(15) ?
    O2 Zn2 O5 C15 . . . . 102.1(3) ?
    O4 Zn2 O5 C15 . . . . -140.2(3) ?
    O6 Zn2 O5 C15 . . . . -0.8(3) ?
    N1 Zn2 O5 C15 . . . . -43.3(5) ?
    O2 Zn2 O5 Zn1 . . . . -37.85(19) ?
    O4 Zn2 O5 Zn1 . . . . 79.85(17) ?
    O6 Zn2 O5 Zn1 . . . . -140.7(2) ?
    N1 Zn2 O5 Zn1 . . . . 176.7(2) ?
    C15 Zn2 O5 Zn1 . . . . -139.9(4) ?
    O2 Zn2 O6 C15 . . . . -100.0(4) ?
    O4 Zn2 O6 C15 . . . . 55.6(4) ?
    N1 Zn2 O6 C15 . . . . 159.3(4) ?
    O5 Zn2 O6 C15 . . . . 0.8(3) ?
    O2 Zn2 N1 C22 . . . . 169.8(4) ?
    O4 Zn2 N1 C22 . . . . 51.3(4) ?
    O6 Zn2 N1 C22 . . . . -77.8(4) ?
    O5 Zn2 N1 C22 . . . . -42.7(5) ?
    C15 Zn2 N1 C22 . . . . -66.1(4) ?
    O2 Zn2 N1 C26 . . . . -10.7(4) ?
    O4 Zn2 N1 C26 . . . . -129.2(4) ?
    O6 Zn2 N1 C26 . . . . 101.8(4) ?
    O5 Zn2 N1 C26 . . . . 136.8(4) ?
    C15 Zn2 N1 C26 . . . . 113.5(4) ?
    Zn1 O1 C1 O2 . . . . 33.4(9) ?
    Zn1 O1 C1 C2 . . . . -147.8(5) ?
    Zn2 O2 C1 O1 . . . . 6.3(7) ?
    Zn2 O2 C1 C2 . . . . -172.5(3) ?
    O1 C1 C2 C7 . . . . -172.7(5) ?
    O2 C1 C2 C7 . . . . 6.2(7) ?
    O1 C1 C2 C3 . . . . 4.5(8) ?
    O2 C1 C2 C3 . . . . -176.6(5) ?
    C7 C2 C3 C4 . . . . -0.1(10) ?
    C1 C2 C3 C4 . . . . -177.4(6) ?
    C2 C3 C4 C5 . . . . 0.1(13) ?
    C3 C4 C5 C6 . . . . 0.4(15) ?
    C4 C5 C6 C7 . . . . -0.8(15) ?
    C3 C2 C7 C6 . . . . -0.3(10) ?
    C1 C2 C7 C6 . . . . 176.9(6) ?
    C5 C6 C7 C2 . . . . 0.7(12) ?
    Zn1 O3 C8 O4 . . . . 47.4(8) ?
    Zn1 O3 C8 C9 . . . . -133.9(4) ?
    Zn2 O4 C8 O3 . . . . 8.8(7) ?
    Zn2 O4 C8 C9 . . . . -169.9(3) ?
    O3 C8 C9 C10 . . . . 153.9(5) ?
    O4 C8 C9 C10 . . . . -27.4(7) ?
    O3 C8 C9 C14 . . . . -25.2(7) ?
    O4 C8 C9 C14 . . . . 153.6(5) ?
    C14 C9 C10 C11 . . . . 1.8(9) ?
    C8 C9 C10 C11 . . . . -177.3(6) ?
    C9 C10 C11 C12 . . . . -1.9(10) ?
    C10 C11 C12 C13 . . . . 0.9(11) ?
    C11 C12 C13 C14 . . . . 0.2(11) ?
    C12 C13 C14 C9 . . . . -0.4(9) ?
    C10 C9 C14 C13 . . . . -0.6(8) ?
    C8 C9 C14 C13 . . . . 178.5(5) ?
    Zn2 O6 C15 O5 . . . . -1.5(6) ?
    Zn2 O6 C15 C16 . . . . -178.8(4) ?
    Zn1 O5 C15 O6 . . . . 90.6(7) ?
    Zn2 O5 C15 O6 . . . . 1.2(5) ?
    Zn1 O5 C15 C16 . . . . -92.0(7) ?
    Zn2 O5 C15 C16 . . . . 178.6(5) ?
    Zn1 O5 C15 Zn2 . . . . 89.4(6) ?
    O2 Zn2 C15 O6 . . . . 91.9(4) ?
    O4 Zn2 C15 O6 . . . . -136.3(4) ?
    N1 Zn2 C15 O6 . . . . -24.9(4) ?
    O5 Zn2 C15 O6 . . . . -178.7(6) ?
    O2 Zn2 C15 O5 . . . . -89.5(3) ?
    O4 Zn2 C15 O5 . . . . 42.4(3) ?
    O6 Zn2 C15 O5 . . . . 178.7(6) ?
    N1 Zn2 C15 O5 . . . . 153.8(3) ?
    O6 C15 C16 C17 . . . . 174.7(6) ?
    O5 C15 C16 C17 . . . . -2.7(8) ?
    O6 C15 C16 C21 . . . . -6.6(8) ?
    O5 C15 C16 C21 . . . . 176.0(6) ?
    C21 C16 C17 C18 . . . . 1.6(10) ?
    C15 C16 C17 C18 . . . . -179.7(6) ?
    C16 C17 C18 C19 . . . . -0.6(12) ?
    C17 C18 C19 C20 . . . . -0.3(14) ?
    C18 C19 C20 C21 . . . . 0.2(15) ?
    C17 C16 C21 C20 . . . . -1.7(11) ?
    C15 C16 C21 C20 . . . . 179.6(7) ?
    C19 C20 C21 C16 . . . . 0.8(13) ?
    C26 N1 C22 C23 . . . . 0.2(8) ?
    Zn2 N1 C22 C23 . . . . 179.7(4) ?
    N1 C22 C23 C24 . . . . 0.4(9) ?
    N1 C22 C23 C27 . . . . -178.1(5) ?
    C22 C23 C24 C25 . . . . -0.3(9) ?
    C27 C23 C24 C25 . . . . 178.1(6) ?
    C23 C24 C25 C26 . . . . -0.3(10) ?
    C22 N1 C26 C25 . . . . -0.9(8) ?
    Zn2 N1 C26 C25 . . . . 179.6(4) ?
    C24 C25 C26 N1 . . . . 0.9(9) ?
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
    _geom_hbond_publ_flag
    C20 H20 N2 2_665 0.93 2.63 3.448(11) 147.3(6)   yes
    C24 H24 Cg 1_545 0.93 2.70 3.512(6) 146.67 yes
data_global
_journal_date_recd_electronic     2017-08-30
_journal_date_accepted     2017-11-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2017
_journal_volume     73
_journal_issue     12
_journal_page_first     1966
_journal_page_last     1970
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989017016899
_journal_coeditor_code     NK2240
_publ_contact_author
;
Dr Tuncer Hökelek
Hacettepe University
Department of Physics
06800 Beytepe
Ankara
Turkey
;
_publ_contact_author_email     merzifon@hacettepe.edu.tr
_publ_contact_author_fax     '90(312)2352550'
_publ_contact_author_phone     '90(312)2977242'
_publ_section_title
;\
Crystal structure and Hirshfeld surface analysis of
hexakis(μ-benzoato-κ²O:O')bis(pyridine-3-carbonitrile-\
κN¹)trizinc(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Hökelek, Tuncer'
;
Department of Physics
Hacettepe University
06800 Beytepe
Ankara
Turkey
;
    'Özbek, Elif'
;
Department of Chemical Engineering
Kafkas University
36100 Kars
Turkey
;
    'Sertçelik, Mustafa'
;
Department of Chemical Engineering
Kafkas University
36100 Kars
Turkey
;
    'Şahin Yenice, Çiğdem'
;
Department of Chemistry
Kafkas University
36100 Kars
Turkey
;
    'Necefoğlu, Hacali'
;
Department of Chemistry
Kafkas University
36100 Kars
Turkey
International Scientific Research Centre
Baku State University
1148 Baku
Azerbaijan
;
_publ_section_synopsis
;
The asymmetric unit of the title complex contains one half of the complex
molecule, one and a half ZnII cations, three benzoate (Bnz) and one
pyridine-3-carbonitrile (CPy) molecule; the Bnz anions act as bidentate
ligands through the carboxylate O atoms, while the Cpy anion acts as a
monodentate N(pyridine)-bonding ligand. The complete centrosymmetric
trinuclear complex thus comprises a linear array of three ZnII cations. In
the crystal, the Bnz anions link to the Cpy N atoms via weak C---H...N
hydrogen bonds, forming a two-dimensional network. The Hirshfeld surface
analysis confirms the role of H-atom contacts in establishing the packing.
;
