##############################################################################
###                                                                        ###
###        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  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diaquabis{2-hydroxy-5-[(pyridin-2-yl)methylideneamino]benzoato-
κ²N,N'}zinc(II) dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H22 N4 O8 Zn, 2(H2 O)'
_chemical_formula_sum     'C26 H26 N4 O10 Zn'
_chemical_formula_iupac     '[Zn (C13 H9 N2 O3)2 (H2 O)2], 2H2 O'
_chemical_formula_weight     619.90
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_space_group_name_Hall     '-P 2n 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    '-x-1/2, y-1/2, z'
    'x, -y, z-1/2'
_cell_length_a     15.812(2)
_cell_length_b     10.6962(15)
_cell_length_c     15.636(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2644.5(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5445
_cell_measurement_theta_min     2.30
_cell_measurement_theta_max     26.54
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.43
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.27
_exptl_crystal_density_diffrn     1.557
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1280
_exptl_absorpt_coefficient_mu     0.995
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.689
_exptl_absorpt_correction_T_max     0.764
_exptl_special_details
;
IR
(KBr, cm-1): 3455(versus), 3088(w), 2924(w), 2361(w), 1919(w),
1668(s), 1602(m), 1578(m), 1489(versus),
1447(m), 1364(versus), 1299(m), 1245(s),
1161(m), 1084(m), 1054(s), 959(w), 893(m),
839(s), 792(versus), 655(m), 572(m),
512(m).
;
_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 APEX CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     21797
_diffrn_reflns_av_R_equivalents     0.0379
_diffrn_reflns_av_sigmaI/netI     0.0235
_diffrn_reflns_theta_min     2.30
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     27.49
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     0
_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 >
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     3041
_reflns_number_gt     2291
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0463
_refine_ls_R_factor_gt     0.0296
_refine_ls_wR_factor_gt     0.0729
_refine_ls_wR_factor_ref     0.0829
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_restrained_S_all     1.032
_refine_ls_number_reflns     3041
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0389P)²+0.7619P] 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     0.330
_refine_diff_density_min     -0.290
_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, 2001)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (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 0.5000 0.40959(2) 0.2500 0.03779(10) Uani d S 1 . .
    O O1 0.49550(12) 0.53276(14) 0.14990(11) 0.0590(4) Uani d . 1 . .
    O O2 0.70387(10) -0.06373(16) -0.00402(11) 0.0623(4) Uani d . 1 . .
    O O3 0.62843(10) -0.24718(13) 0.05467(11) 0.0670(4) Uani d . 1 . .
    O O4 0.51579(10) -0.22474(13) 0.13984(11) 0.0615(4) Uani d . 1 . .
    O O5 0.37521(14) 0.47962(17) 0.02876(13) 0.0709(5) Uani d . 1 . .
    N N1 0.36496(10) 0.39448(14) 0.24957(9) 0.0414(4) Uani d . 1 . .
    N N2 0.47286(10) 0.24704(13) 0.16032(9) 0.0364(3) Uani d . 1 . .
    C C1 0.31145(14) 0.4780(2) 0.28233(14) 0.0525(5) Uani d . 1 . .
    H H1A 0.3329 0.5440 0.3144 0.063 Uiso calc R 1 . .
    C C2 0.22455(15) 0.4697(2) 0.27010(15) 0.0625(6) Uani d . 1 . .
    H H2A 0.1889 0.5311 0.2919 0.075 Uiso calc R 1 . .
    C C3 0.19182(15) 0.3703(2) 0.22564(16) 0.0643(6) Uani d . 1 . .
    H H3A 0.1337 0.3615 0.2190 0.077 Uiso calc R 1 . .
    C C4 0.24669(13) 0.2838(2) 0.19101(14) 0.0537(5) Uani d . 1 . .
    H H4A 0.2262 0.2158 0.1603 0.064 Uiso calc R 1 . .
    C C5 0.33299(12) 0.30015(17) 0.20284(12) 0.0416(4) Uani d . 1 . .
    C C6 0.39452(12) 0.21815(16) 0.16127(12) 0.0415(4) Uani d . 1 . .
    H H6A 0.3765 0.1445 0.1354 0.050 Uiso calc R 1 . .
    C C7 0.53077(12) 0.16496(16) 0.11906(11) 0.0363(4) Uani d . 1 . .
    C C8 0.59723(12) 0.21657(17) 0.07233(12) 0.0458(4) Uani d . 1 . .
    H H8A 0.6034 0.3029 0.0695 0.055 Uiso calc R 1 . .
    C C9 0.65391(13) 0.14022(19) 0.03025(13) 0.0507(5) Uani d . 1 . .
    H H9A 0.6977 0.1753 -0.0014 0.061 Uiso calc R 1 . .
    C C10 0.64583(12) 0.01035(18) 0.03502(13) 0.0444(4) Uani d . 1 . .
    C C11 0.57989(11) -0.04244(16) 0.08294(12) 0.0386(4) Uani d . 1 . .
    C C12 0.52303(11) 0.03585(16) 0.12417(11) 0.0374(4) Uani d . 1 . .
    H H12A 0.4790 0.0013 0.1558 0.045 Uiso calc R 1 . .
    C C13 0.57306(13) -0.18215(17) 0.09375(13) 0.0470(5) Uani d . 1 . .
    H H1 0.5058(16) 0.606(3) 0.152(2) 0.081(10) Uiso d . 1 . .
    H H2 0.4595(18) 0.517(3) 0.1115(18) 0.083(9) Uiso d . 1 . .
    H H3 0.3812(19) 0.417(3) -0.005(2) 0.084(9) Uiso d . 1 . .
    H H4 0.326(2) 0.507(3) 0.025(2) 0.124(14) Uiso d . 1 . .
    H H5 0.685(2) -0.146(3) 0.009(2) 0.117(11) Uiso 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 0.04294(17) 0.02329(15) 0.04715(18) 0.000 -0.00043(13) 0.000
    O1 0.0828(11) 0.0317(8) 0.0625(9) -0.0157(8) -0.0203(9) 0.0127(7)
    O2 0.0562(9) 0.0523(9) 0.0785(11) -0.0026(7) 0.0186(8) -0.0231(8)
    O3 0.0642(9) 0.0356(8) 0.1011(12) 0.0057(7) 0.0064(9) -0.0178(8)
    O4 0.0744(11) 0.0280(7) 0.0820(11) -0.0052(7) 0.0102(8) 0.0028(7)
    O5 0.0746(12) 0.0529(10) 0.0851(12) 0.0051(9) -0.0225(10) -0.0171(9)
    N1 0.0442(8) 0.0357(8) 0.0443(8) 0.0064(6) 0.0028(7) 0.0041(7)
    N2 0.0446(8) 0.0241(7) 0.0406(8) 0.0009(6) 0.0000(6) 0.0006(6)
    C1 0.0608(13) 0.0453(12) 0.0514(11) 0.0133(10) 0.0115(10) 0.0046(9)
    C2 0.0562(13) 0.0630(15) 0.0684(15) 0.0221(11) 0.0210(11) 0.0172(12)
    C3 0.0452(12) 0.0712(16) 0.0764(15) 0.0103(11) 0.0067(11) 0.0232(13)
    C4 0.0462(11) 0.0533(12) 0.0616(13) -0.0023(9) -0.0050(10) 0.0108(10)
    C5 0.0427(10) 0.0356(9) 0.0466(10) 0.0005(8) -0.0012(8) 0.0081(8)
    C6 0.0466(11) 0.0302(9) 0.0477(10) -0.0031(8) -0.0059(8) -0.0008(8)
    C7 0.0402(9) 0.0283(9) 0.0404(9) -0.0013(7) -0.0009(8) -0.0014(7)
    C8 0.0593(12) 0.0284(9) 0.0497(10) -0.0078(8) 0.0067(9) -0.0001(8)
    C9 0.0572(12) 0.0423(11) 0.0525(11) -0.0125(9) 0.0166(10) -0.0025(9)
    C10 0.0457(10) 0.0416(10) 0.0459(10) -0.0015(8) 0.0015(9) -0.0118(8)
    C11 0.0429(10) 0.0285(8) 0.0443(10) -0.0031(7) -0.0054(8) -0.0039(7)
    C12 0.0394(9) 0.0290(9) 0.0438(10) -0.0047(7) -0.0017(7) 0.0000(7)
    C13 0.0533(12) 0.0284(9) 0.0593(12) 0.0014(8) -0.0092(10) -0.0067(9)
_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 O1 4_655 2.0471(15) .
    Zn1 O1 . 2.0471(15) y
    Zn1 N1 4_655 2.1414(17) .
    Zn1 N1 . 2.1414(17) y
    Zn1 N2 . 2.2746(14) y
    Zn1 N2 4_655 2.2746(14) .
    O1 H1 . 0.81(3) ?
    O1 H2 . 0.84(3) ?
    O2 C10 . 1.357(2) ?
    O2 H5 . 0.95(3) ?
    O3 C13 . 1.274(2) ?
    O4 C13 . 1.244(2) ?
    O5 H3 . 0.86(3) ?
    O5 H4 . 0.84(4) ?
    N1 C1 . 1.333(2) ?
    N1 C5 . 1.344(2) ?
    N2 C6 . 1.277(2) ?
    N2 C7 . 1.423(2) ?
    C1 C2 . 1.390(3) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.372(4) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.379(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.388(3) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.462(3) ?
    C6 H6A . 0.9300 ?
    C7 C12 . 1.389(2) ?
    C7 C8 . 1.394(3) ?
    C8 C9 . 1.380(3) ?
    C8 H8A . 0.9300 ?
    C9 C10 . 1.397(3) ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.403(3) ?
    C11 C12 . 1.388(2) ?
    C11 C13 . 1.508(2) ?
    C12 H12A . 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 4_655 . 99.88(10) .
    O1 Zn1 N1 4_655 4_655 90.66(6) .
    O1 Zn1 N1 . 4_655 94.92(7) .
    O1 Zn1 N1 4_655 . 94.92(7) .
    O1 Zn1 N1 . . 90.66(6) .
    N1 Zn1 N1 4_655 . 171.34(8) .
    O1 Zn1 N2 4_655 . 165.91(6) .
    O1 Zn1 N2 . . 90.80(6) .
    N1 Zn1 N2 4_655 . 97.61(5) .
    N1 Zn1 N2 . . 75.65(6) .
    O1 Zn1 N2 4_655 4_655 90.80(6) .
    O1 Zn1 N2 . 4_655 165.91(6) .
    N1 Zn1 N2 4_655 4_655 75.65(6) .
    N1 Zn1 N2 . 4_655 97.61(5) .
    N2 Zn1 N2 . 4_655 80.29(7) .
    Zn1 O1 H1 . . 126(2) ?
    Zn1 O1 H2 . . 115.9(19) ?
    H1 O1 H2 . . 111(3) ?
    C10 O2 H5 . . 103(2) ?
    H3 O5 H4 . . 109(3) ?
    C1 N1 C5 . . 118.25(18) ?
    C1 N1 Zn1 . . 125.53(15) ?
    C5 N1 Zn1 . . 115.68(12) ?
    C6 N2 C7 . . 118.70(15) ?
    C6 N2 Zn1 . . 111.15(12) ?
    C7 N2 Zn1 . . 129.02(12) ?
    N1 C1 C2 . . 122.1(2) ?
    N1 C1 H1A . . 118.9 ?
    C2 C1 H1A . . 118.9 ?
    C3 C2 C1 . . 119.5(2) ?
    C3 C2 H2A . . 120.3 ?
    C1 C2 H2A . . 120.3 ?
    C2 C3 C4 . . 118.8(2) ?
    C2 C3 H3A . . 120.6 ?
    C4 C3 H3A . . 120.6 ?
    C3 C4 C5 . . 118.8(2) ?
    C3 C4 H4A . . 120.6 ?
    C5 C4 H4A . . 120.6 ?
    N1 C5 C4 . . 122.45(18) ?
    N1 C5 C6 . . 116.20(16) ?
    C4 C5 C6 . . 121.29(18) ?
    N2 C6 C5 . . 120.37(16) ?
    N2 C6 H6A . . 119.8 ?
    C5 C6 H6A . . 119.8 ?
    C12 C7 C8 . . 119.37(17) ?
    C12 C7 N2 . . 122.05(16) ?
    C8 C7 N2 . . 118.58(15) ?
    C9 C8 C7 . . 120.36(17) ?
    C9 C8 H8A . . 119.8 ?
    C7 C8 H8A . . 119.8 ?
    C8 C9 C10 . . 120.25(17) ?
    C8 C9 H9A . . 119.9 ?
    C10 C9 H9A . . 119.9 ?
    O2 C10 C9 . . 119.64(18) ?
    O2 C10 C11 . . 120.52(18) ?
    C9 C10 C11 . . 119.79(17) ?
    C12 C11 C10 . . 119.14(16) ?
    C12 C11 C13 . . 119.98(17) ?
    C10 C11 C13 . . 120.80(17) ?
    C11 C12 C7 . . 121.09(17) ?
    C11 C12 H12A . . 119.5 ?
    C7 C12 H12A . . 119.5 ?
    O4 C13 O3 . . 125.32(18) ?
    O4 C13 C11 . . 118.69(17) ?
    O3 C13 C11 . . 115.98(18) ?
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
    O1 H1 O4 1_565 0.80(3) 1.83(3) 2.618(2) 169(3) y
    O1 H2 O5 . 0.84(3) 1.90(3) 2.744(3) 178(3) y
    O5 H3 O3 5_655 0.86(3) 1.98(3) 2.808(2) 161(3) y
    O5 H4 O2 3_455 0.83(3) 2.05(3) 2.881(3) 174(3) y
    O2 H5 O3 . 0.95(3) 1.58(3) 2.473(2) 156(3) y
    C6 H6A O2 5_655 0.93 2.57 3.346(3) 142 y
data_global
_journal_date_recd_electronic     2010-10-28
_journal_date_accepted     2010-11-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     12
_journal_page_first     m1524
_journal_page_last     m1525
_journal_paper_category     QM
_journal_coeditor_code     XU5074
_publ_contact_author_name     'Xing Li'
_publ_contact_author_address
;
Faculty of Materials Science and Chemical Engineering,
Ningbo University,
Ningbo, Zhejiang
315211, People's Republic of China
;
_publ_contact_author_email     lix905@126.com
_publ_contact_author_fax     '0086-574-87609987'
_publ_contact_author_phone     '0086-574-87600869'
_publ_section_title
;\
Diaquabis{2-hydroxy-5-[(pyridin-2-yl)methylideneamino]benzoato-κ²N,\
N'}zinc(II) dihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Yue Bing' .
;
Faculty of Materials Science and Chemical Engineering,
Ningbo University,
Ningbo, Zhejiang 315211, People's Republic of China
;
    'Xing Li' .
;
Faculty of Materials Science and Chemical Engineering,
Ningbo University,
Ningbo, Zhejiang 315211, People's Republic of China
;
    'Meiqin Zha' .
;
Faculty of Materials Science and Chemical Engineering,
Ningbo University,
Ningbo, Zhejiang 315211, People's Republic of China
;
    'Yue Lu' .
;
Faculty of Materials Science and Chemical Engineering,
Ningbo University,
Ningbo, Zhejiang 315211, People's Republic of China
;
