##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
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# of the IUCr Commission on Journals.                                        #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-01-04
_journal_date_accepted     2011-01-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      2
_journal_page_first     m206
_journal_page_last     m206
_journal_paper_category     QM
_journal_coeditor_code     BQ2273
_publ_contact_author_name     'Yu, Zhe-Yin'
_publ_contact_author_address
; State Key Laboratory of Metal Matrix Composites
  School of Materials Science and Engineering
  Shanghai Jiao Tong University
  Shanghai 200240
  P.R.China
;
_publ_contact_author_email     yuzheyin09@sjtu.edu.cn
_publ_contact_author_fax     '86 21 34202741'
_publ_contact_author_phone     '86 21 34202741'
_publ_section_title
;\
Tetrakis(μ-benzoato-κ²O:O')bis{[4-\
(dimethylamino)pyridine-κN¹]zinc(II)}
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zhe-Yin Yu' .
; State Key Laboratory of Metal Matrix Composites
  School of Materials Science and Engineering
  Shanghai Jiao Tong University
  Shanghai 200240
  People's Republic of China
;
    'Kun-Hua Lin' .
; Department of Chemistry
  College of Science
  Shanghai University
  Shanghai 200444
  People's Republic of China
;
    'Fei-Fei Zhang' .
; Department of Chemistry
  College of Science
  Shanghai University
  Shanghai 200444
  People's Republic of China
;
    'Min Shao' .
; Instrumental Analysis and Research Center
  Shanghai University
  Shanghai 200444
  People's Republic of China
;
    'Ming Li' .
; State Key Laboratory of Metal Matrix Composites
  School of Materials Science and Engineering
  Shanghai Jiao Tong University
  Shanghai 200240
  People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Tetrakis(μ-benzoato-κ²O:O')bis{[4-
(dimethylamino)pyridine-κN¹]zinc(II)}
;
_chemical_name_common     ?
_chemical_formula_moiety     'C42 H40 N4 O8 Zn2'
_chemical_formula_sum     'C42 H40 N4 O8 Zn2'
_chemical_formula_iupac     '[Zn2 (C7 H5 O2)4 (C7 H10 N2)2]'
_chemical_formula_weight     859.56
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.3146(12)
_cell_length_b     11.1558(13)
_cell_length_c     17.324(2)
_cell_angle_alpha     90.00
_cell_angle_beta     95.6160(10)
_cell_angle_gamma     90.00
_cell_volume     1983.9(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3350
_cell_measurement_theta_min     2.36
_cell_measurement_theta_max     24.19
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.439
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     888
_exptl_absorpt_coefficient_mu     1.267
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.7024
_exptl_absorpt_correction_T_max     0.7857
_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 SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10123
_diffrn_reflns_av_R_equivalents     0.0295
_diffrn_reflns_av_sigmaI/netI     0.0348
_diffrn_reflns_theta_min     2.36
_diffrn_reflns_theta_max     25.05
_diffrn_reflns_theta_full     25.05
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_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 >
σ(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     3515
_reflns_number_gt     2860
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0423
_refine_ls_R_factor_gt     0.0305
_refine_ls_wR_factor_gt     0.0607
_refine_ls_wR_factor_ref     0.0660
_refine_ls_goodness_of_fit_ref     0.992
_refine_ls_restrained_S_all     0.992
_refine_ls_number_reflns     3515
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0188P)²+1.4303P] 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     0.267
_refine_diff_density_min     -0.204
_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     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.63121(3) -0.05006(2) 0.028407(16) 0.03192(9) Uani d . 1 . .
    C C1 0.8975(2) -0.1390(2) 0.00916(15) 0.0405(6) Uani d . 1 . .
    H H1 0.9011 -0.0714 -0.0220 0.049 Uiso calc R 1 . .
    C C2 1.0020(2) -0.2142(2) 0.01489(15) 0.0445(7) Uani d . 1 . .
    H H2 1.0739 -0.1969 -0.0117 0.053 Uiso calc R 1 . .
    C C3 1.0015(2) -0.3180(2) 0.06093(15) 0.0412(6) Uani d . 1 . .
    C C4 0.8891(3) -0.3349(2) 0.09862(16) 0.0504(7) Uani d . 1 . .
    H H4 0.8824 -0.4014 0.1303 0.060 Uiso calc R 1 . .
    C C5 0.7892(3) -0.2544(2) 0.08927(16) 0.0478(7) Uani d . 1 . .
    H H5 0.7159 -0.2691 0.1150 0.057 Uiso calc R 1 . .
    C C6 1.2169(3) -0.3787(3) 0.0269(2) 0.0689(9) Uani d . 1 . .
    H H6A 1.1904 -0.3655 -0.0271 0.103 Uiso calc R 1 . .
    H H6B 1.2711 -0.4487 0.0326 0.103 Uiso calc R 1 . .
    H H6C 1.2649 -0.3104 0.0477 0.103 Uiso calc R 1 . .
    C C7 1.1030(3) -0.4980(3) 0.1208(2) 0.0769(11) Uani d . 1 . .
    H H7A 1.0949 -0.4700 0.1725 0.115 Uiso calc R 1 . .
    H H7B 1.1833 -0.5412 0.1198 0.115 Uiso calc R 1 . .
    H H7C 1.0312 -0.5499 0.1047 0.115 Uiso calc R 1 . .
    C C8 0.5952(2) 0.0937(2) -0.11840(14) 0.0352(6) Uani d . 1 . .
    C C9 0.6546(2) 0.1572(2) -0.18291(13) 0.0356(6) Uani d . 1 . .
    C C10 0.7862(3) 0.1480(3) -0.19036(16) 0.0515(7) Uani d . 1 . .
    H H10 0.8382 0.0994 -0.1564 0.062 Uiso calc R 1 . .
    C C11 0.8415(3) 0.2103(3) -0.24778(18) 0.0687(9) Uani d . 1 . .
    H H11 0.9303 0.2033 -0.2524 0.082 Uiso calc R 1 . .
    C C12 0.7658(4) 0.2825(3) -0.29808(19) 0.0721(10) Uani d . 1 . .
    H H12 0.8032 0.3253 -0.3363 0.086 Uiso calc R 1 . .
    C C13 0.6348(4) 0.2911(3) -0.29167(17) 0.0670(9) Uani d . 1 . .
    H H13 0.5829 0.3389 -0.3262 0.080 Uiso calc R 1 . .
    C C14 0.5794(3) 0.2289(2) -0.23407(15) 0.0489(7) Uani d . 1 . .
    H H14 0.4905 0.2357 -0.2299 0.059 Uiso calc R 1 . .
    C C15 0.5854(3) 0.1832(2) 0.08035(14) 0.0388(6) Uani d . 1 . .
    C C16 0.6088(2) 0.2987(2) 0.12389(14) 0.0359(6) Uani d . 1 . .
    C C17 0.7090(3) 0.3097(2) 0.18238(16) 0.0513(7) Uani d . 1 . .
    H H17 0.7658 0.2459 0.1933 0.062 Uiso calc R 1 . .
    C C18 0.7261(3) 0.4143(3) 0.22497(17) 0.0609(8) Uani d . 1 . .
    H H18 0.7924 0.4202 0.2652 0.073 Uiso calc R 1 . .
    C C19 0.6448(3) 0.5083(3) 0.2074(2) 0.0686(9) Uani d . 1 . .
    H H19 0.6551 0.5785 0.2362 0.082 Uiso calc R 1 . .
    C C20 0.5481(3) 0.5007(3) 0.1477(2) 0.0739(10) Uani d . 1 . .
    H H20 0.4950 0.5667 0.1351 0.089 Uiso calc R 1 . .
    C C21 0.5290(3) 0.3959(3) 0.10635(18) 0.0550(8) Uani d . 1 . .
    H H21 0.4621 0.3906 0.0664 0.066 Uiso calc R 1 . .
    N N1 0.78988(18) -0.15549(18) 0.04532(11) 0.0354(5) Uani d . 1 . .
    N N2 1.1022(2) -0.3960(2) 0.06836(14) 0.0556(6) Uani d . 1 . .
    O O1 0.67051(17) 0.03548(16) -0.07120(10) 0.0453(5) Uani d . 1 . .
    O O2 0.47447(17) 0.10480(17) -0.11606(10) 0.0469(5) Uani d . 1 . .
    O O3 0.67429(19) 0.10512(16) 0.08761(11) 0.0518(5) Uani d . 1 . .
    O O4 0.47960(18) 0.17275(17) 0.04000(11) 0.0527(5) 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 N1 . 2.0134(19) y
    Zn1 O3 . 2.0390(18) y
    Zn1 O1 . 2.0467(16) y
    Zn1 O2 3_655 2.0472(17) y
    Zn1 O4 3_655 2.0782(18) y
    Zn1 Zn1 3_655 3.0037(6) y
    C1 N1 . 1.340(3) ?
    C1 C2 . 1.362(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.406(4) ?
    C2 H2 . 0.9300 ?
    C3 N2 . 1.351(3) ?
    C3 C4 . 1.398(4) ?
    C4 C5 . 1.364(3) ?
    C4 H4 . 0.9300 ?
    C5 N1 . 1.341(3) ?
    C5 H5 . 0.9300 ?
    C6 N2 . 1.456(4) ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 0.9600 ?
    C7 N2 . 1.456(4) ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 O1 . 1.253(3) ?
    C8 O2 . 1.256(3) ?
    C8 C9 . 1.503(3) ?
    C9 C14 . 1.376(3) ?
    C9 C10 . 1.380(3) ?
    C10 C11 . 1.381(4) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.373(5) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.371(5) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.384(4) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C15 O4 . 1.243(3) ?
    C15 O3 . 1.262(3) ?
    C15 C16 . 1.500(3) ?
    C16 C17 . 1.380(3) ?
    C16 C21 . 1.377(4) ?
    C17 C18 . 1.382(4) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.358(4) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.367(4) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.376(4) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 0.9300 ?
    O2 Zn1 3_655 2.0471(17) ?
    O4 Zn1 3_655 2.0782(18) ?
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
    N1 Zn1 O3 . . 106.79(8) ?
    N1 Zn1 O1 . . 99.78(7) ?
    O3 Zn1 O1 . . 88.67(8) ?
    N1 Zn1 O2 . 3_655 101.66(8) ?
    O3 Zn1 O2 . 3_655 89.18(8) ?
    O1 Zn1 O2 . 3_655 158.15(7) ?
    N1 Zn1 O4 . 3_655 95.29(8) ?
    O3 Zn1 O4 . 3_655 157.92(8) ?
    O1 Zn1 O4 . 3_655 88.25(8) ?
    O2 Zn1 O4 3_655 3_655 85.61(8) ?
    N1 Zn1 Zn1 . 3_655 163.45(6) ?
    O3 Zn1 Zn1 . 3_655 89.66(5) ?
    O1 Zn1 Zn1 . 3_655 78.28(5) ?
    O2 Zn1 Zn1 3_655 3_655 79.97(5) ?
    O4 Zn1 Zn1 3_655 3_655 68.30(5) ?
    N1 C1 C2 . . 124.6(2) ?
    N1 C1 H1 . . 117.7 ?
    C2 C1 H1 . . 117.7 ?
    C1 C2 C3 . . 120.1(2) ?
    C1 C2 H2 . . 119.9 ?
    C3 C2 H2 . . 119.9 ?
    N2 C3 C4 . . 122.2(2) ?
    N2 C3 C2 . . 122.6(2) ?
    C4 C3 C2 . . 115.2(2) ?
    C5 C4 C3 . . 120.5(2) ?
    C5 C4 H4 . . 119.8 ?
    C3 C4 H4 . . 119.8 ?
    N1 C5 C4 . . 124.3(2) ?
    N1 C5 H5 . . 117.9 ?
    C4 C5 H5 . . 117.9 ?
    N2 C6 H6A . . 109.5 ?
    N2 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    N2 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    N2 C7 H7A . . 109.5 ?
    N2 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    N2 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    O1 C8 O2 . . 125.7(2) ?
    O1 C8 C9 . . 117.2(2) ?
    O2 C8 C9 . . 117.1(2) ?
    C14 C9 C10 . . 118.7(2) ?
    C14 C9 C8 . . 120.5(2) ?
    C10 C9 C8 . . 120.7(2) ?
    C9 C10 C11 . . 120.6(3) ?
    C9 C10 H10 . . 119.7 ?
    C11 C10 H10 . . 119.7 ?
    C12 C11 C10 . . 120.2(3) ?
    C12 C11 H11 . . 119.9 ?
    C10 C11 H11 . . 119.9 ?
    C13 C12 C11 . . 119.6(3) ?
    C13 C12 H12 . . 120.2 ?
    C11 C12 H12 . . 120.2 ?
    C12 C13 C14 . . 120.2(3) ?
    C12 C13 H13 . . 119.9 ?
    C14 C13 H13 . . 119.9 ?
    C9 C14 C13 . . 120.7(3) ?
    C9 C14 H14 . . 119.7 ?
    C13 C14 H14 . . 119.7 ?
    O4 C15 O3 . . 125.5(2) ?
    O4 C15 C16 . . 116.9(2) ?
    O3 C15 C16 . . 117.6(2) ?
    C17 C16 C21 . . 118.7(2) ?
    C17 C16 C15 . . 121.2(2) ?
    C21 C16 C15 . . 120.1(2) ?
    C16 C17 C18 . . 121.0(3) ?
    C16 C17 H17 . . 119.5 ?
    C18 C17 H17 . . 119.5 ?
    C19 C18 C17 . . 119.2(3) ?
    C19 C18 H18 . . 120.4 ?
    C17 C18 H18 . . 120.4 ?
    C18 C19 C20 . . 120.7(3) ?
    C18 C19 H19 . . 119.6 ?
    C20 C19 H19 . . 119.6 ?
    C19 C20 C21 . . 120.2(3) ?
    C19 C20 H20 . . 119.9 ?
    C21 C20 H20 . . 119.9 ?
    C20 C21 C16 . . 120.2(3) ?
    C20 C21 H21 . . 119.9 ?
    C16 C21 H21 . . 119.9 ?
    C1 N1 C5 . . 115.4(2) ?
    C1 N1 Zn1 . . 123.41(16) ?
    C5 N1 Zn1 . . 120.93(16) ?
    C3 N2 C6 . . 121.4(2) ?
    C3 N2 C7 . . 121.3(2) ?
    C6 N2 C7 . . 117.2(2) ?
    C8 O1 Zn1 . . 129.10(16) ?
    C8 O2 Zn1 . 3_655 126.60(16) ?
    C15 O3 Zn1 . . 114.55(17) ?
    C15 O4 Zn1 . 3_655 141.85(18) ?
