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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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# This file may be used for bona fide research purposes within the           #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diaquabis{2-[5-(2-pyridyl)-2H-tetrazol-2-yl]acetato-
κ²N⁴,N⁵}zinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H16 N10 O6 Zn'
_chemical_formula_sum     'C16 H16 N10 O6 Zn'
_chemical_formula_iupac     '[Zn (C8 H6 N5 O2)2 (H2 O)2]'
_chemical_formula_weight     509.76
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.6407(15)
_cell_length_b     8.2583(17)
_cell_length_c     15.155(3)
_cell_angle_alpha     90.00
_cell_angle_beta     97.17(3)
_cell_angle_gamma     90.00
_cell_volume     948.8(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1984
_cell_measurement_theta_min     3.57
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     298(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.784
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     520
_exptl_absorpt_coefficient_mu     1.359
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2005)'
_exptl_absorpt_correction_T_min     0.762
_exptl_absorpt_correction_T_max     0.841
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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     'Rigaku Mercury2'
_diffrn_measurement_method     'CCD profile fitting'
_diffrn_detector_area_resol_mean     13.6612
_diffrn_reflns_number     9600
_diffrn_reflns_av_R_equivalents     0.0309
_diffrn_reflns_av_sigmaI/netI     0.0231
_diffrn_reflns_theta_min     3.57
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_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     2177
_reflns_number_gt     1984
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0307
_refine_ls_R_factor_gt     0.0271
_refine_ls_wR_factor_gt     0.0731
_refine_ls_wR_factor_ref     0.0750
_refine_ls_goodness_of_fit_ref     1.105
_refine_ls_restrained_S_all     1.105
_refine_ls_number_reflns     2177
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0393P)²+0.3221P] 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     0.251
_refine_diff_density_min     -0.407
_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     'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2005)'
_computing_data_reduction     'CrystalClear (Rigaku, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
XP in 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 0.5000 0.5000 0.5000 0.02160(10) Uani d S 1 . .
    N N1 0.32018(18) 0.61053(17) 0.39557(9) 0.0230(3) Uani d . 1 . .
    O O1W 0.72023(15) 0.59206(14) 0.44676(8) 0.0267(3) Uani d . 1 . .
    H H1WA 0.7564 0.5199 0.4135 0.040 Uiso d R 1 . .
    H H1WB 0.8013 0.6233 0.4865 0.040 Uiso d R 1 . .
    N N5 0.45085(17) 0.73160(16) 0.55431(9) 0.0212(3) Uani d . 1 . .
    O O1 -0.0465(2) 0.79027(18) 0.07872(9) 0.0417(3) Uani d . 1 . .
    N N2 0.22867(19) 0.57379(18) 0.31894(9) 0.0253(3) Uani d . 1 . .
    O O2 0.16960(18) 0.89846(16) 0.17318(8) 0.0353(3) Uani d . 1 . .
    N N3 0.11283(18) 0.68988(17) 0.30393(9) 0.0238(3) Uani d . 1 . .
    C C5 0.3275(2) 0.82286(19) 0.50739(10) 0.0211(3) Uani d . 1 . .
    C C6 0.2532(2) 0.74873(19) 0.42345(10) 0.0213(3) Uani d . 1 . .
    N N4 0.12076(19) 0.80232(17) 0.36653(9) 0.0260(3) Uani d . 1 . .
    C C1 0.5300(2) 0.7902(2) 0.63096(11) 0.0275(4) Uani d . 1 . .
    H H1 0.6149 0.7271 0.6643 0.033 Uiso calc R 1 . .
    C C4 0.2795(2) 0.9734(2) 0.53507(12) 0.0281(4) Uani d . 1 . .
    H H4 0.1925 1.0336 0.5013 0.034 Uiso calc R 1 . .
    C C2 0.4912(3) 0.9404(2) 0.66288(12) 0.0320(4) Uani d . 1 . .
    H H2 0.5501 0.9787 0.7162 0.038 Uiso calc R 1 . .
    C C3 0.3640(3) 1.0324(2) 0.61438(13) 0.0330(4) Uani d . 1 . .
    H H3 0.3349 1.1339 0.6348 0.040 Uiso calc R 1 . .
    C C7 -0.0122(2) 0.6946(2) 0.22339(11) 0.0303(4) Uani d . 1 . .
    H H7A -0.1255 0.7307 0.2384 0.036 Uiso calc R 1 . .
    H H7B -0.0273 0.5858 0.1996 0.036 Uiso calc R 1 . .
    C C8 0.0445(2) 0.8059(2) 0.15154(11) 0.0258(3) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Zn1 0.02190(16) 0.02041(15) 0.02109(15) 0.00495(9) -0.00280(10) -0.00076(9)
    N1 0.0233(7) 0.0239(7) 0.0206(6) 0.0030(5) -0.0022(5) 0.0012(5)
    O1W 0.0250(6) 0.0283(6) 0.0263(6) 0.0004(5) 0.0008(5) -0.0052(5)
    N5 0.0203(6) 0.0205(6) 0.0221(7) 0.0006(5) -0.0002(5) 0.0001(5)
    O1 0.0499(8) 0.0481(9) 0.0238(6) 0.0109(7) -0.0081(6) 0.0047(6)
    N2 0.0269(7) 0.0258(7) 0.0213(7) 0.0009(6) -0.0041(5) 0.0027(5)
    O2 0.0390(7) 0.0371(7) 0.0304(7) -0.0054(6) 0.0071(5) 0.0062(6)
    N3 0.0234(7) 0.0250(7) 0.0211(7) -0.0008(5) -0.0043(5) 0.0048(5)
    C5 0.0198(7) 0.0216(7) 0.0217(8) -0.0003(6) 0.0018(6) 0.0029(6)
    C6 0.0211(7) 0.0211(7) 0.0214(8) 0.0005(6) 0.0012(6) 0.0044(6)
    N4 0.0254(7) 0.0257(7) 0.0253(7) 0.0031(6) -0.0031(5) 0.0032(6)
    C1 0.0249(8) 0.0301(9) 0.0258(8) -0.0007(7) -0.0034(7) -0.0010(7)
    C4 0.0293(9) 0.0231(8) 0.0317(9) 0.0049(7) 0.0035(7) 0.0030(7)
    C2 0.0362(10) 0.0319(9) 0.0270(9) -0.0047(8) 0.0002(7) -0.0069(7)
    C3 0.0430(11) 0.0229(8) 0.0342(10) 0.0004(7) 0.0089(8) -0.0060(7)
    C7 0.0284(9) 0.0334(9) 0.0254(8) -0.0047(7) -0.0109(7) 0.0067(7)
    C8 0.0292(8) 0.0260(8) 0.0217(8) 0.0103(7) 0.0012(6) 0.0034(6)
_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 O1W . 2.0974(13) ?
    Zn1 O1W 3_666 2.0974(13) ?
    Zn1 N5 . 2.1340(14) ?
    Zn1 N5 3_666 2.1340(14) ?
    Zn1 N1 3_666 2.1640(14) ?
    Zn1 N1 . 2.1640(14) ?
    N1 N2 . 1.3142(19) ?
    N1 C6 . 1.341(2) ?
    O1W H1WA . 0.8486 ?
    O1W H1WB . 0.8480 ?
    N5 C1 . 1.332(2) ?
    N5 C5 . 1.339(2) ?
    O1 C8 . 1.235(2) ?
    N2 N3 . 1.305(2) ?
    O2 C8 . 1.236(2) ?
    N3 N4 . 1.324(2) ?
    N3 C7 . 1.453(2) ?
    C5 C4 . 1.377(2) ?
    C5 C6 . 1.461(2) ?
    C6 N4 . 1.321(2) ?
    C1 C2 . 1.377(3) ?
    C1 H1 . 0.9300 ?
    C4 C3 . 1.380(3) ?
    C4 H4 . 0.9300 ?
    C2 C3 . 1.373(3) ?
    C2 H2 . 0.9300 ?
    C3 H3 . 0.9300 ?
    C7 C8 . 1.529(2) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
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
    O1W Zn1 O1W . 3_666 180.0 ?
    O1W Zn1 N5 . . 90.67(5) ?
    O1W Zn1 N5 3_666 . 89.33(5) ?
    O1W Zn1 N5 . 3_666 89.33(5) ?
    O1W Zn1 N5 3_666 3_666 90.67(5) ?
    N5 Zn1 N5 . 3_666 180.0000(10)
                                 ?
    O1W Zn1 N1 . 3_666 88.14(5) ?
    O1W Zn1 N1 3_666 3_666 91.86(5) ?
    N5 Zn1 N1 . 3_666 102.84(5) ?
    N5 Zn1 N1 3_666 3_666 77.16(5) ?
    O1W Zn1 N1 . . 91.86(5) ?
    O1W Zn1 N1 3_666 . 88.14(5) ?
    N5 Zn1 N1 . . 77.16(5) ?
    N5 Zn1 N1 3_666 . 102.84(5) ?
    N1 Zn1 N1 3_666 . 180.0 ?
    N2 N1 C6 . . 107.04(13) ?
    N2 N1 Zn1 . . 140.18(11) ?
    C6 N1 Zn1 . . 111.18(10) ?
    Zn1 O1W H1WA . . 108.1 ?
    Zn1 O1W H1WB . . 112.8 ?
    H1WA O1W H1WB . . 111.8 ?
    C1 N5 C5 . . 118.12(14) ?
    C1 N5 Zn1 . . 125.41(11) ?
    C5 N5 Zn1 . . 116.46(11) ?
    N3 N2 N1 . . 105.00(13) ?
    N2 N3 N4 . . 114.90(13) ?
    N2 N3 C7 . . 121.74(15) ?
    N4 N3 C7 . . 123.35(14) ?
    N5 C5 C4 . . 122.90(15) ?
    N5 C5 C6 . . 113.44(14) ?
    C4 C5 C6 . . 123.65(15) ?
    N4 C6 N1 . . 111.77(14) ?
    N4 C6 C5 . . 127.65(15) ?
    N1 C6 C5 . . 120.58(14) ?
    C6 N4 N3 . . 101.29(13) ?
    N5 C1 C2 . . 122.66(16) ?
    N5 C1 H1 . . 118.7 ?
    C2 C1 H1 . . 118.7 ?
    C5 C4 C3 . . 118.07(17) ?
    C5 C4 H4 . . 121.0 ?
    C3 C4 H4 . . 121.0 ?
    C3 C2 C1 . . 118.66(17) ?
    C3 C2 H2 . . 120.7 ?
    C1 C2 H2 . . 120.7 ?
    C2 C3 C4 . . 119.59(17) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    N3 C7 C8 . . 113.54(14) ?
    N3 C7 H7A . . 108.9 ?
    C8 C7 H7A . . 108.9 ?
    N3 C7 H7B . . 108.9 ?
    C8 C7 H7B . . 108.9 ?
    H7A C7 H7B . . 107.7 ?
    O1 C8 O2 . . 129.21(17) ?
    O1 C8 C7 . . 113.30(16) ?
    O2 C8 C7 . . 117.48(15) ?
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
    O1W H1WB O1 4_676 0.85 1.85 2.6891(19) 171.8
    O1W H1WA O2 2_645 0.85 1.80 2.6365(17) 168.6
data_global
_journal_date_recd_electronic     2009-06-18
_journal_date_accepted     2009-06-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      7
_journal_page_first     m831
_journal_page_last     m831
_journal_paper_category     QM
_journal_coeditor_code     DN2467
_publ_contact_author_name     'Bo Wang'
_publ_contact_author_address
;
Ordered Matter Science Research Center, College of Chemistry and Chemical
Engineering, Southeast UniVersity,
Nanjing 210096, P. R. China
;
_publ_contact_author_email     fudavid88@yahoo.com.cn
_publ_contact_author_fax     '86-25-52090626'
_publ_contact_author_phone     '86-25-52090626'
_publ_section_title
;\
Diaquabis{2-[5-(2-pyridyl)-2H-tetrazol-2-yl]acetato-κ²N⁴,\
N⁵}zinc(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bo Wang' .
;
Ordered Matter Science Research Center
College of Chemistry and Chemical Engineering
Southeast University,
Nanjing 210096
People's Republic of China
;
