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###                                                                        ###
###        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      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# 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/  #
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data_global
_audit_creation_method     'SHELXL-97'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-11-07
_journal_date_accepted     2006-12-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      2
_journal_page_first     m299
_journal_page_last     m301
_journal_paper_category     EM
_journal_coeditor_code     CV2153
_publ_contact_author_name     'Prof. Shan Gao'
_publ_contact_author_address
;
Laboratory of Functional Materials
School of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
_publ_contact_author_email     shangao67@yahoo.com
_publ_contact_author_fax     '(86)451 8660 8040'
_publ_contact_author_phone     '(86)451 8660 9148'
_publ_section_title
;
Poly[[aquazinc(II)]-μ₃-imidazole-4,5-dicarboxylato]
;
loop_
    _publ_author_name
    _publ_author_address
    'Zhang, Xian-Fa'
;
Laboratory of Functional Materials
School of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Gao, Shan'
;
Laboratory of Functional Materials
School of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Huo, Li-Hua'
;
Laboratory of Functional Materials
School of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Zhao, Hui'
;
Laboratory of Functional Materials
School of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
data_I
_chemical_name_systematic
;
Poly[[aquazinc(II)]-μ₃-imidazole-4,5-dicarboxylato]
;
_chemical_formula_moiety     'C5 H4 N2 O5 Zn'
_chemical_formula_sum     'C5 H4 N2 O5 Zn'
_chemical_formula_iupac     '[Zn (C5 H2 N2 O4) (H2 O1)]'
_chemical_formula_weight     237.49
_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     6.613(3)
_cell_length_b     9.979(4)
_cell_length_c     10.582(5)
_cell_angle_alpha     90.00
_cell_angle_beta     105.748(15)
_cell_angle_gamma     90.00
_cell_volume     672.2(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5192
_cell_measurement_theta_min     3.28
_cell_measurement_theta_max     27.47
_cell_measurement_temperature     295(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     2.347
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     472
_exptl_absorpt_coefficient_mu     3.643
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.3685
_exptl_absorpt_correction_T_max     0.5200
_exptl_special_details
;
 C,H & N analysis. Calc. for C₅H₄N₂O₅Zn: C 25.29, H 1.70,
N 11.80%. Found: C 25.25, H 1.76, N 11.83%.
;
_diffrn_ambient_temperature     295(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
_diffrn_reflns_number     5206
_diffrn_reflns_av_R_equivalents     0.0227
_diffrn_reflns_av_sigmaI/netI     0.0151
_diffrn_reflns_theta_min     3.28
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     ?
_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     1531
_reflns_number_gt     1458
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0579
_refine_ls_R_factor_gt     0.0562
_refine_ls_wR_factor_gt     0.1982
_refine_ls_wR_factor_ref     0.2002
_refine_ls_goodness_of_fit_ref     1.089
_refine_ls_restrained_S_all     1.089
_refine_ls_number_reflns     1531
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1448P)²+3.7247P] 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     1.683
_refine_diff_density_min     -1.113
_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     'RAPID-AUTO (Rigaku, 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     'ORTEPII (Johnson, 1976)'
_computing_publication_material     SHELXL97
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 0.61663(9) 0.43030(5) 0.16818(5) 0.0123(3) Uani d . 1 . .
    O O1 0.7545(10) 0.2184(6) 0.2700(6) 0.0458(13) Uani d . 1 . .
    O O2 0.9109(10) 0.1189(6) 0.4585(5) 0.0428(13) Uani d . 1 . .
    O O3 0.7780(15) 0.3634(8) 0.8081(7) 0.067(2) Uani d . 1 . .
    O O4 0.8167(9) 0.1711(6) 0.7106(6) 0.0431(13) Uani d . 1 . .
    O O1W 0.8856(10) 0.3869(8) 0.0729(6) 0.0539(16) Uani d . 1 . .
    H H1W1 0.8359 0.3661 -0.0042 0.065 Uiso d R 1 . .
    H H1W2 0.9579 0.3251 0.1120 0.065 Uiso d R 1 . .
    N N1 0.7413(10) 0.4582(7) 0.3865(7) 0.0356(13) Uani d . 1 . .
    N N2 0.7517(10) 0.5113(6) 0.5896(6) 0.0352(13) Uani d . 1 . .
    H H2 0.7488 0.5592 0.6566 0.042 Uiso calc R 1 . .
    C C1 0.8179(11) 0.2195(7) 0.3924(7) 0.0331(14) Uani d . 1 . .
    C C2 0.7825(11) 0.3448(7) 0.4611(7) 0.0331(14) Uani d . 1 . .
    C C3 0.7863(11) 0.3764(8) 0.5906(8) 0.0334(14) Uani d . 1 . .
    C C4 0.7963(12) 0.2972(8) 0.7133(8) 0.0372(15) Uani d . 1 . .
    C C5 0.7229(12) 0.5570(7) 0.4658(8) 0.0346(16) Uani d . 1 . .
    H H5 0.6941 0.6456 0.4400 0.041 Uiso calc R 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 0.0192(5) 0.0104(4) 0.0059(4) -0.00201(18) 0.0011(3) 0.00240(16)
    O1 0.057(4) 0.045(3) 0.033(3) 0.009(3) 0.010(3) 0.001(2)
    O2 0.053(3) 0.033(3) 0.038(3) 0.008(2) 0.005(2) 0.001(2)
    O3 0.105(6) 0.061(4) 0.039(3) 0.005(4) 0.029(4) -0.003(3)
    O4 0.047(3) 0.038(3) 0.044(3) -0.001(2) 0.014(3) 0.008(2)
    O1W 0.045(3) 0.077(4) 0.040(3) 0.006(3) 0.012(3) 0.004(3)
    N1 0.038(3) 0.032(3) 0.037(3) -0.001(3) 0.012(3) 0.003(3)
    N2 0.040(3) 0.033(3) 0.035(3) -0.004(3) 0.014(3) -0.003(2)
    C1 0.034(3) 0.035(3) 0.032(3) 0.003(3) 0.011(3) 0.002(3)
    C2 0.028(3) 0.032(3) 0.037(4) -0.001(3) 0.004(3) -0.002(3)
    C3 0.029(3) 0.033(4) 0.037(4) 0.002(3) 0.008(3) 0.000(3)
    C4 0.039(4) 0.038(4) 0.035(4) 0.002(3) 0.012(3) 0.001(3)
    C5 0.032(4) 0.031(4) 0.039(4) -0.001(3) 0.009(3) -0.001(3)
_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 N1 . 2.250(7) yes
    Zn1 O2 2_655 2.289(6) yes
    Zn1 O1W . 2.311(6) yes
    Zn1 O2 4_565 2.319(6) yes
    Zn1 O4 4_565 2.375(6) yes
    Zn1 O1 . 2.435(6) yes
    O1 C1 . 1.248(9) ?
    O2 C1 . 1.281(9) ?
    O3 C4 . 1.234(11) ?
    O4 C4 . 1.267(10) ?
    O1W H1W1 . 0.8200 ?
    O1W H1W2 . 0.8200 ?
    N1 C5 . 1.321(10) ?
    N1 C2 . 1.365(10) ?
    N2 C5 . 1.351(10) ?
    N2 C3 . 1.365(10) ?
    N2 H2 . 0.8600 ?
    C1 C2 . 1.497(10) ?
    C2 C3 . 1.399(10) ?
    C3 C4 . 1.507(11) ?
    C5 H5 . 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
    N1 Zn1 O2 . 2_655 116.6(2) yes
    N1 Zn1 O1W . . 111.1(2) yes
    O2 Zn1 O1W 2_655 . 81.2(3) yes
    N1 Zn1 O2 . 4_565 164.8(2) yes
    O2 Zn1 O2 2_655 4_565 71.4(2) yes
    O1W Zn1 O2 . 4_565 82.2(2) yes
    N1 Zn1 O4 . 4_565 87.2(2) yes
    O2 Zn1 O4 2_655 4_565 121.5(2) yes
    O1W Zn1 O4 . 4_565 141.6(2) yes
    O2 Zn1 O4 4_565 4_565 77.7(2) yes
    N1 Zn1 O1 . . 70.4(2) yes
    O2 Zn1 O1 2_655 . 159.0(2) yes
    O1W Zn1 O1 . . 77.9(2) yes
    O2 Zn1 O1 4_565 . 106.9(2) yes
    O4 Zn1 O1 4_565 . 77.2(2) yes
    C1 O1 Zn1 . . 115.6(5) ?
    C1 O2 Zn1 . 2_645 112.0(5) ?
    C1 O2 Zn1 . 4_666 139.3(5) ?
    Zn1 O2 Zn1 2_645 4_666 108.6(2) ?
    C4 O4 Zn1 . 4_666 121.8(5) ?
    Zn1 O1W H1W1 . . 109.5 ?
    Zn1 O1W H1W2 . . 109.4 ?
    H1W1 O1W H1W2 . . 109.5 ?
    C5 N1 C2 . . 106.8(7) ?
    C5 N1 Zn1 . . 132.3(6) ?
    C2 N1 Zn1 . . 116.8(5) ?
    C5 N2 C3 . . 108.6(6) ?
    C5 N2 H2 . . 125.7 ?
    C3 N2 H2 . . 125.7 ?
    O1 C1 O2 . . 122.4(7) ?
    O1 C1 C2 . . 117.3(6) ?
    O2 C1 C2 . . 120.3(7) ?
    N1 C2 C3 . . 109.1(7) ?
    N1 C2 C1 . . 116.4(7) ?
    C3 C2 C1 . . 134.5(7) ?
    N2 C3 C2 . . 104.9(6) ?
    N2 C3 C4 . . 119.5(7) ?
    C2 C3 C4 . . 135.3(7) ?
    O3 C4 O4 . . 125.8(8) ?
    O3 C4 C3 . . 115.4(8) ?
    O4 C4 C3 . . 118.8(7) ?
    N1 C5 N2 . . 110.6(7) ?
    N1 C5 H5 . . 124.7 ?
    N2 C5 H5 . . 124.7 ?
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
    N1 Zn1 O1 C1 . . . . 3.8(5) ?
    O2 Zn1 O1 C1 2_655 . . . 117.4(7) ?
    O1W Zn1 O1 C1 . . . . 121.7(6) ?
    O2 Zn1 O1 C1 4_565 . . . -160.5(5) ?
    O4 Zn1 O1 C1 4_565 . . . -87.8(6) ?
    O2 Zn1 N1 C5 2_655 . . . 33.7(8) ?
    O1W Zn1 N1 C5 . . . . 124.3(7) ?
    O2 Zn1 N1 C5 4_565 . . . -85.4(11) ?
    O4 Zn1 N1 C5 4_565 . . . -90.4(7) ?
    O1 Zn1 N1 C5 . . . . -167.8(8) ?
    O2 Zn1 N1 C2 2_655 . . . -172.1(5) ?
    O1W Zn1 N1 C2 . . . . -81.6(6) ?
    O2 Zn1 N1 C2 4_565 . . . 68.7(11) ?
    O4 Zn1 N1 C2 4_565 . . . 63.7(5) ?
    O1 Zn1 N1 C2 . . . . -13.7(5) ?
    Zn1 O1 C1 O2 . . . . -173.8(6) ?
    Zn1 O1 C1 C2 . . . . 5.8(9) ?
    Zn1 O2 C1 O1 2_645 . . . -11.9(10) ?
    Zn1 O2 C1 O1 4_666 . . . 164.0(6) ?
    Zn1 O2 C1 C2 2_645 . . . 168.5(5) ?
    Zn1 O2 C1 C2 4_666 . . . -15.6(12) ?
    C5 N1 C2 C3 . . . . 0.8(8) ?
    Zn1 N1 C2 C3 . . . . -159.5(5) ?
    C5 N1 C2 C1 . . . . -177.8(6) ?
    Zn1 N1 C2 C1 . . . . 21.9(8) ?
    O1 C1 C2 N1 . . . . -18.4(10) ?
    O2 C1 C2 N1 . . . . 161.3(7) ?
    O1 C1 C2 C3 . . . . 163.5(8) ?
    O2 C1 C2 C3 . . . . -16.9(13) ?
    C5 N2 C3 C2 . . . . 1.6(8) ?
    C5 N2 C3 C4 . . . . -172.3(7) ?
    N1 C2 C3 N2 . . . . -1.5(8) ?
    C1 C2 C3 N2 . . . . 176.7(8) ?
    N1 C2 C3 C4 . . . . 171.0(8) ?
    C1 C2 C3 C4 . . . . -10.7(15) ?
    Zn1 O4 C4 O3 4_666 . . . -119.9(9) ?
    Zn1 O4 C4 C3 4_666 . . . 62.0(9) ?
    N2 C3 C4 O3 . . . . -2.2(11) ?
    C2 C3 C4 O3 . . . . -173.9(9) ?
    N2 C3 C4 O4 . . . . 176.1(7) ?
    C2 C3 C4 O4 . . . . 4.4(13) ?
    C2 N1 C5 N2 . . . . 0.2(9) ?
    Zn1 N1 C5 N2 . . . . 156.3(5) ?
    C3 N2 C5 N1 . . . . -1.2(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
    O1W H1W1 O3 1_554 0.82 1.92 2.707(9) 161 yes
    O1W H1W2 O4 4_665 0.82 2.32 2.886(9) 127 yes
    N2 H2 O4 2_656 0.86 1.93 2.782(9) 169 yes
