##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_data_validation_number     ?
_journal_date_recd_electronic     2004-02-23
_journal_date_accepted     2004-03-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue      4
_journal_page_first     m444
_journal_page_last     m446
_journal_paper_category     EM
_publ_contact_author_name     'Prof. Shan Gao'
_publ_contact_author_address
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin, 150080
P. R. China
;
_publ_contact_author_email     shangao67@yahoo.com
_publ_contact_author_fax     '(86)451 8668 2541'
_publ_contact_author_phone     '(86)451 8660 9148'
_publ_section_title
;
Hexaaquazinc(II) bis[(4-oxo-4H-pyridin-1-yl)acetate] dihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Shan Gao' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Zhu-Yan Zhang' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Li-Hua Huo' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Hui Zhao' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Jing-Gui Zhao' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
data_I
_chemical_name_systematic
               'Hexaaquazinc(II) bis[(4-oxo-4H-pyridine-1-yl)acetate] dihydrate'
_chemical_formula_moiety     'H12 O6 Zn, 2(C7 H6 N O3), 2(H2 O)'
_chemical_formula_sum     'C14 H28 N2 O14 Zn'
_chemical_formula_iupac     '[Zn (H2 O)6] (C7 H6 N O3)2, 2H2 O'
_chemical_formula_weight     513.75
_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     12.427(3)
_cell_length_b     12.833(3)
_cell_length_c     6.7816(14)
_cell_angle_alpha     90.00
_cell_angle_beta     98.62(3)
_cell_angle_gamma     90.00
_cell_volume     1069.3(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8214
_cell_measurement_theta_min     3.23
_cell_measurement_theta_max     27.47
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.31
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.596
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     536
_exptl_absorpt_coefficient_mu     1.222
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.7032
_exptl_absorpt_correction_T_max     0.8100
_exptl_special_details     ?
_diffrn_ambient_temperature     293(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 R-AXIS RAPID'
_diffrn_measurement_method     'ω'
_diffrn_detector_area_resol_mean     '10.000'
_diffrn_reflns_number     9929
_diffrn_reflns_av_R_equivalents     0.0244
_diffrn_reflns_av_sigmaI/netI     0.0149
_diffrn_reflns_theta_min     3.17
_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     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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     2447
_reflns_number_gt     2251
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0299
_refine_ls_R_factor_gt     0.0272
_refine_ls_wR_factor_gt     0.0734
_refine_ls_wR_factor_ref     0.0752
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     2447
_refine_ls_number_parameters     158
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0454P)²+0.3156P] 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     0.281
_refine_diff_density_min     -0.422
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.040(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     'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement     'RAPID-AUTO'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_computing_publication_material     'SHELXL97'
loop_
    _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
    _atom_site_type_symbol
    Zn1 0.5000 0.0000 0.0000 0.02890(10)
                                       Uani d S 1 . . Zn
    O1 0.75756(9) 0.29091(8) -0.4060(2) 0.0375(3) Uani d . 1 . . O
    O2 0.60245(8) 0.19901(8) -0.4560(2) 0.0354(2) Uani d . 1 . . O
    O3 1.21414(9) 0.11950(10)
                            -0.3263(2) 0.0449(3) Uani d . 1 . . O
    O1W 0.47143(9) 0.06870(10)
                             0.2677(2) 0.0433(3) Uani d D 1 . . O
    H8A 0.4103 0.0944 0.2524 0.065 Uiso calc RD 1 . . H
    O2W 0.66740(10)
                  0.01781(9) 0.0737(2) 0.0408(3) Uani d D 1 . . O
    H9A 0.6828 0.0799 0.0742 0.061 Uiso calc RD 1 . . H
    O3W 0.51419(9) -0.14356(8) 0.1426(2) 0.0350(2) Uani d D 1 . . O
    H10A 0.4761 -0.1865 0.0749 0.053 Uiso calc RD 1 . . H
    O4W 0.28170(10)
                  0.16620(10)
                            0.3088(3) 0.0620(4) Uani d D 1 . . O
    N1 0.88320(10)
                 0.11397(9) -0.3593(2) 0.0317(3) Uani d . 1 . . N
    C1 0.70450(10)
                 0.20850(10)
                           -0.4166(2) 0.0283(3) Uani d . 1 . . C
    C2 0.76430(10)
                 0.10520(10)
                           -0.3776(2) 0.0348(3) Uani d . 1 . . C
    H2A 0.7459 0.0752 -0.2558 0.042 Uiso calc R 1 . . H
    H2B 0.7390 0.0576 -0.4858 0.042 Uiso calc R 1 . . H
    C3 0.94810(10)
                 0.10490(10)
                           -0.1808(2) 0.0383(3) Uani d . 1 . . C
    H3 0.9162 0.0962 -0.0662 0.046 Uiso calc R 1 . . H
    C4 1.05840(10)
                 0.10800(10)
                           -0.1642(2) 0.0395(3) Uani d . 1 . . C
    H4 1.1003 0.1015 -0.0391 0.047 Uiso calc R 1 . . H
    C5 1.11090(10)
                 0.12090(10)
                           -0.3353(2) 0.0336(3) Uani d . 1 . . C
    C6 1.03910(10)
                 0.13560(10)
                           -0.5178(2) 0.0362(3) Uani d . 1 . . C
    H6 1.0679 0.1481 -0.6345 0.043 Uiso calc R 1 . . H
    C7 0.92970(10)
                 0.13160(10)
                           -0.5243(2) 0.0359(3) Uani d . 1 . . C
    H7 0.8851 0.1413 -0.6458 0.043 Uiso calc R 1 . . H
    H8B 0.5179(9) 0.099(2) 0.344(3) 0.054 Uiso d D 1 . . H
    H10B 0.494(2) -0.138(2) 0.256(2) 0.054 Uiso d D 1 . . H
    H9B 0.703(2) -0.0220(10)
                           0.145(3) 0.054 Uiso d D 1 . . H
    H11B 0.279(2) 0.153(2) 0.428(2) 0.054 Uiso d D 1 . . H
    H11A 0.281(2) 0.2297(8) 0.289(3) 0.054 Uiso d D 1 . . H
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 0.0262(2) 0.0256(2) 0.0335(2) -0.00223(8) -0.00002(9) 0.00012(8)
    O1 0.0326(5) 0.0273(5) 0.0502(6) 0.0011(4) -0.0010(5) -0.0018(4)
    O2 0.0272(5) 0.0347(5) 0.0429(6) 0.0022(4) 0.0013(4) 0.0011(4)
    O3 0.0287(5) 0.0483(7) 0.0562(7) 0.0043(5) 0.0011(5) 0.0080(5)
    O1W 0.0366(6) 0.0505(7) 0.0413(6) 0.0013(5) 0.0008(5) -0.0153(5)
    O2W 0.0284(6) 0.0314(5) 0.0584(8) -0.0045(4) -0.0074(5) 0.0080(5)
    O3W 0.0373(5) 0.0300(5) 0.0370(5) -0.0041(4) 0.0033(4) 0.0025(4)
    O4W 0.0655(9) 0.0510(8) 0.0760(10)
                                     0.0135(7) 0.0330(8) 0.0096(7)
    N1 0.0288(6) 0.0282(6) 0.0377(6) 0.0061(5) 0.0034(5) 0.0031(5)
    C1 0.0285(6) 0.0292(6) 0.0266(6) 0.0038(5) 0.0026(5) -0.0008(5)
    C2 0.0301(7) 0.0282(7) 0.0464(8) 0.0024(6) 0.0063(6) 0.0029(6)
    C3 0.0404(8) 0.0416(8) 0.0329(7) 0.0065(7) 0.0059(6) 0.0019(6)
    C4 0.0377(8) 0.0452(9) 0.0333(8) 0.0060(7) -0.0018(6) 0.0006(6)
    C5 0.0308(7) 0.0255(6) 0.0432(8) 0.0034(5) 0.0014(6) 0.0020(6)
    C6 0.0346(7) 0.0369(8) 0.0374(8) 0.0032(7) 0.0063(6) 0.0071(6)
    C7 0.0345(7) 0.0377(8) 0.0340(7) 0.0061(6) 0.0003(6) 0.0066(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 O3W 3_655 2.0760(10)
                           no
    Zn1 O3W . 2.0760(10)
                       yes
    Zn1 O2W 3_655 2.0770(10)
                           no
    Zn1 O2W . 2.0770(10)
                       yes
    Zn1 O1W 3_655 2.0960(10)
                           no
    Zn1 O1W . 2.0960(10)
                       yes
    O1 C1 . 1.242(2) yes
    O2 C1 . 1.262(2) yes
    O3 C5 . 1.276(2) yes
    O1W H8A . 0.8200 no
    O1W H8B . 0.82(2) no
    O2W H9A . 0.8200 no
    O2W H9B . 0.80(2) no
    O3W H10A . 0.8200 no
    O3W H10B . 0.84(2) no
    O4W H11B . 0.84(2) no
    O4W H11A . 0.83(2) no
    N1 C7 . 1.353(2) no
    N1 C3 . 1.355(2) no
    N1 C2 . 1.468(2) no
    C1 C2 . 1.524(2) no
    C2 H2A . 0.9700 no
    C2 H2B . 0.9700 no
    C3 C4 . 1.359(2) yes
    C3 H3 . 0.9300 no
    C4 C5 . 1.423(2) no
    C4 H4 . 0.9300 no
    C5 C6 . 1.425(2) no
    C6 C7 . 1.356(2) yes
    C6 H6 . 0.9300 no
    C7 H7 . 0.9300 no
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
    O3W Zn1 O3W 3_655 . 180.00(7) no
    O3W Zn1 O2W 3_655 3_655 88.48(5) no
    O3W Zn1 O2W . 3_655 91.52(5) yes
    O3W Zn1 O2W 3_655 . 91.52(5) no
    O3W Zn1 O2W . . 88.48(5) yes
    O2W Zn1 O2W 3_655 . 180.00(6) no
    O3W Zn1 O1W 3_655 3_655 89.07(5) no
    O3W Zn1 O1W . 3_655 90.93(5) no
    O2W Zn1 O1W 3_655 3_655 92.22(6) no
    O2W Zn1 O1W . 3_655 87.78(6) yes
    O3W Zn1 O1W 3_655 . 90.93(5) yes
    O3W Zn1 O1W . . 89.07(5) yes
    O2W Zn1 O1W 3_655 . 87.78(6) no
    O2W Zn1 O1W . . 92.22(6) yes
    O1W Zn1 O1W 3_655 . 180.00(6) no
    Zn1 O1W H8A . . 109.5 no
    Zn1 O1W H8B . . 124.0(10)
                           no
    H8A O1W H8B . . 116.2 no
    Zn1 O2W H9A . . 109.5 no
    Zn1 O2W H9B . . 122(2) no
    H9A O2W H9B . . 120.8 no
    Zn1 O3W H10A . . 109.5 no
    Zn1 O3W H10B . . 109(2) no
    H10A O3W H10B . . 109.7 no
    H11B O4W H11A . . 111.0(10)
                             no
    C7 N1 C3 . . 118.80(10)
                          no
    C7 N1 C2 . . 119.40(10)
                          no
    C3 N1 C2 . . 121.80(10)
                          no
    O1 C1 O2 . . 127.00(10)
                          no
    O1 C1 C2 . . 119.30(10)
                          no
    O2 C1 C2 . . 113.70(10)
                          no
    N1 C2 C1 . . 114.00(10)
                          yes
    N1 C2 H2A . . 108.8 no
    C1 C2 H2A . . 108.8 no
    N1 C2 H2B . . 108.8 no
    C1 C2 H2B . . 108.8 no
    H2A C2 H2B . . 107.7 no
    N1 C3 C4 . . 122.00(10)
                          no
    N1 C3 H3 . . 119.0 no
    C4 C3 H3 . . 119.0 no
    C3 C4 C5 . . 121.0(2) no
    C3 C4 H4 . . 119.5 no
    C5 C4 H4 . . 119.5 no
    O3 C5 C4 . . 122.6(2) no
    O3 C5 C6 . . 122.5(2) no
    C4 C5 C6 . . 114.90(10)
                          no
    C7 C6 C5 . . 121.1(2) no
    C7 C6 H6 . . 119.4 no
    C5 C6 H6 . . 119.4 no
    N1 C7 C6 . . 122.00(10)
                          no
    N1 C7 H7 . . 119.0 no
    C6 C7 H7 . . 119.0 no
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
    C7 N1 C2 C1 . . . . -73.1(2) no
    C3 N1 C2 C1 . . . . 106.9(2) no
    O1 C1 C2 N1 . . . . -8.5(2) no
    O2 C1 C2 N1 . . . . 171.90(10)
                                 no
    C7 N1 C3 C4 . . . . -3.2(2) no
    C2 N1 C3 C4 . . . . 176.8(2) no
    N1 C3 C4 C5 . . . . 0.0(3) no
    C3 C4 C5 O3 . . . . -176.8(2) no
    C3 C4 C5 C6 . . . . 3.2(2) no
    O3 C5 C6 C7 . . . . 176.70(10)
                                 no
    C4 C5 C6 C7 . . . . -3.2(2) no
    C3 N1 C7 C6 . . . . 3.2(2) no
    C2 N1 C7 C6 . . . . -176.80(10)
                                  no
    C5 C6 C7 N1 . . . . 0.2(2) no
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
    O1W H8A O4W . 0.82 1.93 2.720(2) 161 yes
    O1W H8B O2 1_556 0.82(2) 2.040(10)
                                     2.836(2) 166(2) yes
    O2W H9A O1 4_566 0.82 1.89 2.694(2) 164 yes
    O2W H9B O3 3_755 0.80(2) 1.940(10)
                                     2.730(2) 177(2) yes
    O3W H10A O2 2_644 0.82 1.88 2.690(2) 170 yes
    O3W H10B O2 3_655 0.84(2) 2.090(10)
                                      2.837(2) 147.0(10)
                                                      yes
    O4W H11B O3 1_456 0.84(2) 2.000(10)
                                      2.794(2) 159(2) yes
    O4W H11A O3 4_466 0.83(2) 2.200(10)
                                      2.980(2) 157(2) yes
