##############################################################################
###                                                                        ###
###        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/  #
# cif/home.html                                                              #
#                                                                            #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2009-01-20
_journal_date_accepted     2009-03-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      4
_journal_page_first     m452
_journal_page_last     m452
_journal_paper_category     QM
_journal_coeditor_code     IS2385
_publ_contact_author_name     'Prof. Kang, Jie'
_publ_contact_author_address
;
      College of Pharmacy,
      Fujian Medical University,
      Fuzhou, Fujian, 350004,
      P. R. China
      State Key Laboratory Breeding Base of Photocatalysis,
      Fuzhou University,
      Fuzhou, 350002,
      P. R. China
;
_publ_contact_author_email     'davidkj660825@163.com'
_publ_contact_author_fax     '0086-591-82962751'
_publ_contact_author_phone     '0086-591-82962751'
_publ_section_title
;
Diaquabis(2,2'-biimidazole)zinc(II) 4,4'-dicarboxybiphenyl-3,3'-dicarboxylate
;
loop_
    _publ_author_name
    _publ_author_address
    'Kang, Jie'
;
College of Pharmacy,
Fujian Medical University,
Fuzhou, Fujian 350004,
People's Republic of China
and
State Key Laboratory Breeding Base of Photocatalysis,
Fuzhou University,
Fuzhou 350002,
People's Republic of China
;
    'Huang, Chang-Cang'
;
State Key Laboratory Breeding Base of Photocatalysis,
Fuzhou University,
Fuzhou 350002,
People's Republic of China
;
    'Jiang, Zhi-Qing'
;
College of Pharmacy,
Fujian Medical University,
Fuzhou, Fujian 350004,
People's Republic of China
;
    'Huang, Sheng'
;
College of Pharmacy,
Fujian Medical University,
Fuzhou, Fujian 350004,
People's Republic of China
;
    'Huang, Shuang-Lu'
;
College of Pharmacy,
Fujian Medical University,
Fuzhou, Fujian 350004,
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diaquabis(2,2'-biimidazole)zinc(II) 4,4'-dicarboxybiphenyl-3,3'-dicarboxylate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H16 N8 O2 Zn 2+, C16 H8 O8 2-'
_chemical_formula_sum     'C28 H24 N8 O10 Zn'
_chemical_formula_iupac     '[Zn (C6 H6 N4)2 (H2 O)2] (C16 H8 O8)'
_chemical_formula_weight     697.92
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.2133(16)
_cell_length_b     9.810(2)
_cell_length_c     10.498(2)
_cell_angle_alpha     63.72(3)
_cell_angle_beta     68.00(3)
_cell_angle_gamma     83.85(3)
_cell_volume     701.4(2)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2674
_cell_measurement_theta_min     3.42
_cell_measurement_theta_max     26.00
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.652
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     358
_exptl_absorpt_coefficient_mu     0.952
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.8943
_exptl_absorpt_correction_T_max     0.9277
_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     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5074
_diffrn_reflns_av_R_equivalents     0.0224
_diffrn_reflns_av_sigmaI/netI     0.0269
_diffrn_reflns_theta_min     3.42
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.970
_diffrn_measured_fraction_theta_full     0.970
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     11
_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 >
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     2674
_reflns_number_gt     2579
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0375
_refine_ls_R_factor_gt     0.0361
_refine_ls_wR_factor_gt     0.0943
_refine_ls_wR_factor_ref     0.0956
_refine_ls_goodness_of_fit_ref     1.002
_refine_ls_restrained_S_all     1.002
_refine_ls_number_reflns     2674
_refine_ls_number_parameters     218
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.052P)²+0.4235P] 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     0.018
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.284
_refine_diff_density_min     -0.224
_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     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2001)'
_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 0.5000 0.5000 0.0000 0.03706(14) Uani d S 1 . .
    C C1 0.8917(3) -0.0165(3) 0.6897(3) 0.0359(5) Uani d . 1 . .
    C C2 0.7565(3) 0.0726(2) 0.6220(2) 0.0299(4) Uani d . 1 . .
    C C3 0.6742(3) -0.0082(2) 0.5790(2) 0.0317(4) Uani d . 1 . .
    H H3 0.7113 -0.1040 0.5887 0.038 Uiso calc R 1 . .
    C C4 0.5400(3) 0.0464(2) 0.5224(2) 0.0300(4) Uani d . 1 . .
    C C5 0.4858(3) 0.1890(3) 0.5114(3) 0.0399(5) Uani d . 1 . .
    H H5 0.3941 0.2288 0.4771 0.048 Uiso calc R 1 . .
    C C6 0.5668(3) 0.2719(2) 0.5509(3) 0.0392(5) Uani d . 1 . .
    H H6 0.5280 0.3673 0.5415 0.047 Uiso calc R 1 . .
    C C7 0.7037(3) 0.2197(2) 0.6041(2) 0.0305(4) Uani d . 1 . .
    C C8 0.7779(3) 0.3350(3) 0.6322(3) 0.0375(5) Uani d . 1 . .
    C C9 0.7614(3) 0.3778(2) 0.1372(2) 0.0328(4) Uani d . 1 . .
    C C10 0.7227(3) 0.2594(2) 0.1042(2) 0.0336(5) Uani d . 1 . .
    C C11 0.5985(3) 0.1497(3) 0.0235(3) 0.0436(6) Uani d . 1 . .
    H H19 0.5263 0.1307 -0.0179 0.052 Uiso calc R 1 . .
    C C12 0.7149(4) 0.0538(3) 0.0759(3) 0.0473(6) Uani d . 1 . .
    H H20 0.7368 -0.0416 0.0771 0.057 Uiso calc R 1 . .
    C C13 0.8671(3) 0.5175(3) 0.2050(3) 0.0440(6) Uani d . 1 . .
    H H21 0.9329 0.5524 0.2414 0.053 Uiso calc R 1 . .
    C C14 0.7403(3) 0.5901(3) 0.1520(3) 0.0436(6) Uani d . 1 . .
    H H22 0.7041 0.6853 0.1456 0.052 Uiso calc R 1 . .
    N N1 0.7933(3) 0.1248(2) 0.1265(2) 0.0406(4) Uani d . 1 . .
    H H1A 0.8659 0.0821 0.1742 0.049 Uiso d R 1 . .
    N N2 0.6044(3) 0.2788(2) 0.0414(2) 0.0366(4) Uani d . 1 . .
    N N3 0.6732(2) 0.5025(2) 0.1091(2) 0.0372(4) Uani d . 1 . .
    N N4 0.8794(3) 0.3831(2) 0.1946(2) 0.0402(4) Uani d . 1 . .
    H H4A 0.9538 0.3110 0.2211 0.048 Uiso d R 1 . .
    O O1 0.9901(3) 0.0489(2) 0.7164(3) 0.0592(5) Uani d . 1 . .
    O O2 0.9025(2) -0.15120(19) 0.7137(2) 0.0528(5) Uani d . 1 . .
    O O3 0.9163(3) 0.3100(2) 0.6670(3) 0.0576(5) Uani d D 1 . .
    O O4 0.7063(3) 0.4532(2) 0.6186(2) 0.0536(5) Uani d . 1 . .
    O O1W 0.2826(2) 0.4101(2) 0.2126(2) 0.0517(5) Uani d . 1 . .
    H H1W 0.2680 0.4378 0.2782 0.078 Uiso d R 1 . .
    H H2W 0.2367 0.3277 0.2477 0.078 Uiso d R 1 . .
    H H3A 0.962(5) 0.217(2) 0.673(5) 0.100(13) Uiso d 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 0.0416(2) 0.0294(2) 0.0549(3) 0.00961(15) -0.03317(18) -0.01971(17)
    C1 0.0359(11) 0.0351(11) 0.0469(12) 0.0071(9) -0.0249(10) -0.0197(10)
    C2 0.0321(10) 0.0270(10) 0.0351(10) 0.0038(8) -0.0184(9) -0.0129(8)
    C3 0.0346(11) 0.0260(10) 0.0424(11) 0.0073(8) -0.0229(9) -0.0155(9)
    C4 0.0355(11) 0.0254(10) 0.0351(10) 0.0042(8) -0.0201(9) -0.0130(8)
    C5 0.0489(13) 0.0323(11) 0.0604(14) 0.0156(10) -0.0411(12) -0.0242(11)
    C6 0.0502(13) 0.0280(11) 0.0542(13) 0.0122(10) -0.0320(11) -0.0220(10)
    C7 0.0349(11) 0.0284(10) 0.0343(10) 0.0029(8) -0.0174(9) -0.0152(8)
    C8 0.0452(13) 0.0319(11) 0.0446(12) 0.0026(9) -0.0226(10) -0.0195(10)
    C9 0.0317(10) 0.0327(11) 0.0402(11) 0.0070(8) -0.0200(9) -0.0166(9)
    C10 0.0349(11) 0.0291(10) 0.0396(11) 0.0059(8) -0.0182(9) -0.0145(9)
    C11 0.0566(15) 0.0321(11) 0.0559(14) 0.0036(10) -0.0337(12) -0.0201(11)
    C12 0.0608(16) 0.0309(12) 0.0636(16) 0.0106(11) -0.0330(13) -0.0253(11)
    C13 0.0460(13) 0.0461(14) 0.0579(15) 0.0050(11) -0.0316(12) -0.0281(12)
    C14 0.0490(14) 0.0380(12) 0.0640(15) 0.0105(10) -0.0332(12) -0.0308(12)
    N1 0.0456(11) 0.0326(10) 0.0545(12) 0.0137(8) -0.0324(10) -0.0192(9)
    N2 0.0418(10) 0.0300(9) 0.0489(11) 0.0083(8) -0.0282(9) -0.0181(8)
    N3 0.0394(10) 0.0347(10) 0.0532(11) 0.0105(8) -0.0302(9) -0.0233(9)
    N4 0.0394(10) 0.0393(10) 0.0552(12) 0.0115(8) -0.0315(9) -0.0223(9)
    O1 0.0659(12) 0.0518(11) 0.1051(16) 0.0251(9) -0.0670(12) -0.0479(11)
    O2 0.0539(11) 0.0330(9) 0.0920(14) 0.0141(8) -0.0539(11) -0.0248(9)
    O3 0.0620(12) 0.0441(10) 0.1003(15) 0.0128(9) -0.0549(12) -0.0412(11)
    O4 0.0706(12) 0.0399(10) 0.0807(13) 0.0161(9) -0.0472(11) -0.0387(9)
    O1W 0.0637(12) 0.0427(9) 0.0564(11) -0.0089(8) -0.0204(9) -0.0268(8)
_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 O1W . 2.135(2) y
    Zn1 O1W 2_665 2.135(2) ?
    Zn1 N3 2_665 2.1419(18) ?
    Zn1 N3 . 2.1419(18) y
    Zn1 N2 2_665 2.1625(19) ?
    Zn1 N2 . 2.1625(19) y
    C1 O2 . 1.231(3) ?
    C1 O1 . 1.258(3) ?
    C1 C2 . 1.528(3) ?
    C2 C3 . 1.395(3) ?
    C2 C7 . 1.411(3) ?
    C3 C4 . 1.392(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.390(3) ?
    C4 C4 2_656 1.490(4) ?
    C5 C6 . 1.376(3) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.391(3) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.522(3) ?
    C8 O4 . 1.217(3) ?
    C8 O3 . 1.288(3) ?
    C9 N3 . 1.326(3) ?
    C9 N4 . 1.334(3) ?
    C9 C10 . 1.445(3) ?
    C10 N2 . 1.321(3) ?
    C10 N1 . 1.341(3) ?
    C11 C12 . 1.358(4) ?
    C11 N2 . 1.368(3) ?
    C11 H19 . 0.9300 ?
    C12 N1 . 1.364(3) ?
    C12 H20 . 0.9300 ?
    C13 C14 . 1.351(4) ?
    C13 N4 . 1.361(3) ?
    C13 H21 . 0.9300 ?
    C14 N3 . 1.370(3) ?
    C14 H22 . 0.9300 ?
    N1 H1A . 0.8755 ?
    N4 H4A . 0.9008 ?
    O3 H3A . 0.93(3) ?
    O1W H1W . 0.8119 ?
    O1W H2W . 0.7930 ?
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 . 2_665 180.00(10) ?
    O1W Zn1 N3 . 2_665 88.19(8) ?
    O1W Zn1 N3 2_665 2_665 91.81(8) ?
    O1W Zn1 N3 . . 91.81(8) ?
    O1W Zn1 N3 2_665 . 88.19(8) ?
    N3 Zn1 N3 2_665 . 180.0 ?
    O1W Zn1 N2 . 2_665 87.51(8) ?
    O1W Zn1 N2 2_665 2_665 92.49(8) ?
    N3 Zn1 N2 2_665 2_665 79.56(7) ?
    N3 Zn1 N2 . 2_665 100.44(7) ?
    O1W Zn1 N2 . . 92.49(8) ?
    O1W Zn1 N2 2_665 . 87.51(8) ?
    N3 Zn1 N2 2_665 . 100.44(7) ?
    N3 Zn1 N2 . . 79.56(7) ?
    N2 Zn1 N2 2_665 . 180.0 ?
    O2 C1 O1 . . 122.0(2) ?
    O2 C1 C2 . . 117.98(19) ?
    O1 C1 C2 . . 120.0(2) ?
    C3 C2 C7 . . 118.34(19) ?
    C3 C2 C1 . . 113.56(18) ?
    C7 C2 C1 . . 128.06(18) ?
    C4 C3 C2 . . 123.86(19) ?
    C4 C3 H3 . . 118.1 ?
    C2 C3 H3 . . 118.1 ?
    C5 C4 C3 . . 116.66(19) ?
    C5 C4 C4 . 2_656 122.8(2) ?
    C3 C4 C4 . 2_656 120.6(2) ?
    C6 C5 C4 . . 120.6(2) ?
    C6 C5 H5 . . 119.7 ?
    C4 C5 H5 . . 119.7 ?
    C5 C6 C7 . . 123.1(2) ?
    C5 C6 H6 . . 118.5 ?
    C7 C6 H6 . . 118.5 ?
    C6 C7 C2 . . 117.43(18) ?
    C6 C7 C8 . . 113.31(18) ?
    C2 C7 C8 . . 129.25(19) ?
    O4 C8 O3 . . 120.1(2) ?
    O4 C8 C7 . . 119.0(2) ?
    O3 C8 C7 . . 120.8(2) ?
    N3 C9 N4 . . 111.41(19) ?
    N3 C9 C10 . . 119.57(19) ?
    N4 C9 C10 . . 129.0(2) ?
    N2 C10 N1 . . 111.27(19) ?
    N2 C10 C9 . . 119.67(19) ?
    N1 C10 C9 . . 129.1(2) ?
    C12 C11 N2 . . 109.2(2) ?
    C12 C11 H19 . . 125.4 ?
    N2 C11 H19 . . 125.4 ?
    C11 C12 N1 . . 106.6(2) ?
    C11 C12 H20 . . 126.7 ?
    N1 C12 H20 . . 126.7 ?
    C14 C13 N4 . . 106.3(2) ?
    C14 C13 H21 . . 126.8 ?
    N4 C13 H21 . . 126.8 ?
    C13 C14 N3 . . 109.8(2) ?
    C13 C14 H22 . . 125.1 ?
    N3 C14 H22 . . 125.1 ?
    C10 N1 C12 . . 107.05(19) ?
    C10 N1 H1A . . 128.5 ?
    C12 N1 H1A . . 124.1 ?
    C10 N2 C11 . . 105.86(19) ?
    C10 N2 Zn1 . . 110.26(14) ?
    C11 N2 Zn1 . . 143.84(16) ?
    C9 N3 C14 . . 105.05(18) ?
    C9 N3 Zn1 . . 110.75(14) ?
    C14 N3 Zn1 . . 143.92(16) ?
    C9 N4 C13 . . 107.4(2) ?
    C9 N4 H4A . . 126.2 ?
    C13 N4 H4A . . 126.4 ?
    C8 O3 H3A . . 113(3) ?
    Zn1 O1W H1W . . 121.7 ?
    Zn1 O1W H2W . . 121.9 ?
    H1W O1W H2W . . 111.7 ?
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
    N1 H1A O1 2_756 0.88 1.94 2.802(3) 168.9
    N4 H4A O2 2_756 0.90 1.89 2.791(3) 176.4
    O1W H1W O4 2_666 0.81 1.90 2.683(2) 161.9
    O1W H2W O2 2_656 0.79 1.98 2.751(3) 163.5
    O3 H3A O1 . 0.93(3) 1.52(3) 2.434(3) 165(4)
