##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2011-07-04
_journal_date_accepted     2011-09-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     10
_journal_page_first     m1462
_journal_page_last     m1463
_journal_paper_category     QM
_journal_coeditor_code     SU2292
_publ_contact_author_name     'Yan Tong'
_publ_contact_author_address
;
 Department of Quality Examination and Management
 Zhengzhou College of Animal Husbandry Engineering
 Zhengzhou, Henan
 450011,
 People's Republic of China
;
_publ_contact_author_email     'tongyan4200@163.com'
_publ_contact_author_fax     '86 371 65765762'
_publ_contact_author_phone     '86 371 65765762'
_publ_section_title
;\
catena-Poly[iron(II)-bis{μ-5-carboxy-2-[(1H-1,2,4-triazol-1-\
yl)methyl]-1H-imidazole-4-carboxylato}]
;
loop_
    _publ_author_name
    _publ_author_address
    'Yan Tong'
;
 Department of Quality Examination and Management
 Zhengzhou College of Animal Husbandry Engineering
 Zhengzhou, Henan
 450011,
 People's Republic of China
;
    'Hui-Jie Wang'
;
 Department of Biological Engineering
 Zhengzhou College of Animal Husbandry Engineering
 Zhengzhou, Henan
 450011,
 People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[iron(II)-bis{μ-5-carboxy-2-[(1H-1,2,4-triazol-1-
yl)methyl]-1H-imidazole-4-carboxylato}]
;
_chemical_name_common
;
Poly{bis-2-[(1H-1,2,4-triazol-1-yl)
methyl]-1H-imidazole-4,5-dicarboxylato iron(II)}
;
_chemical_formula_moiety     'C16 H12 Fe N10 O8'
_chemical_formula_sum     'C16 H12 Fe N10 O8'
_chemical_formula_iupac     '[Fe (C8 H6 N5 O4)2]'
_chemical_formula_weight     528.21
_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_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,1/2+y,1/2-z
    3 -x,-y,-z
    4 x,1/2-y,1/2+z
_cell_length_a     7.1790(14)
_cell_length_b     13.490(3)
_cell_length_c     10.129(2)
_cell_angle_alpha     90.00
_cell_angle_beta     99.11(3)
_cell_angle_gamma     90.00
_cell_volume     968.6(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3321
_cell_measurement_theta_min     2.0363
_cell_measurement_theta_max     31.1076
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.811
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     536
_exptl_absorpt_coefficient_mu     0.854
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2000)'
_exptl_absorpt_correction_T_min     0.7836
_exptl_absorpt_correction_T_max     0.9194
_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 Mercury CCD'
_diffrn_measurement_method     'ω '
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10179
_diffrn_reflns_av_R_equivalents     0.0203
_diffrn_reflns_av_sigmaI/netI     0.0130
_diffrn_reflns_theta_min     2.54
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_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 >
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     1900
_reflns_number_gt     1847
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0280
_refine_ls_R_factor_gt     0.0271
_refine_ls_wR_factor_gt     0.0726
_refine_ls_wR_factor_ref     0.0734
_refine_ls_goodness_of_fit_ref     1.084
_refine_ls_restrained_S_all     1.084
_refine_ls_number_reflns     1900
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0398P)²+0.4416P] 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     -0.252
_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'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2000)'
_computing_data_reduction     'CrystalClear (Rigaku, 2000)'
_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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.00000 0.00000 0.00000 0.02180(10)
                                             Uani d S 1.000 . .
    O O1 0.06876(16) 0.10364(9) -0.14553(12) 0.0289(3) Uani d . 1.000 . .
    O O2 -0.00859(18) 0.15001(9) -0.35930(13) 0.0354(4) Uani d . 1.000 . .
    O O3 -0.19925(18) 0.08021(10) -0.56865(12) 0.0349(4) Uani d . 1.000 . .
    O O4 -0.38127(18) -0.05047(10) -0.62554(12) 0.0351(4) Uani d . 1.000 . .
    N N1 -0.51150(18) -0.17230(10) -0.08531(13) 0.0226(4) Uani d . 1.000 . .
    N N2 -0.5674(2) -0.23038(11) 0.01037(16) 0.0345(5) Uani d . 1.000 . .
    N N3 -0.75834(19) -0.09910(10) -0.02990(14) 0.0261(4) Uani d . 1.000 . .
    N N4 -0.16330(18) -0.05447(9) -0.17946(13) 0.0217(4) Uani d . 1.000 . .
    N N5 -0.32936(18) -0.11788(10) -0.36005(13) 0.0235(4) Uani d . 1.000 . .
    C C1 -0.7157(3) -0.18384(14) 0.0396(2) 0.0361(6) Uani d . 1.000 . .
    C C2 -0.6267(2) -0.09475(12) -0.10846(16) 0.0248(5) Uani d . 1.000 . .
    C C3 -0.3469(2) -0.20523(12) -0.14359(18) 0.0272(5) Uani d . 1.000 . .
    C C4 -0.2792(2) -0.12666(11) -0.22693(16) 0.0216(4) Uani d . 1.000 . .
    C C5 -0.1404(2) 0.00355(11) -0.28705(16) 0.0217(5) Uani d . 1.000 . .
    C C6 -0.0165(2) 0.09232(12) -0.26313(16) 0.0245(4) Uani d . 1.000 . .
    C C7 -0.2437(2) -0.03540(12) -0.40038(16) 0.0228(5) Uani d . 1.000 . .
    C C8 -0.2797(2) -0.00276(12) -0.54165(17) 0.0259(5) Uani d . 1.000 . .
    H H1A -0.78580 -0.20710 0.10290 0.0430 Uiso c R 1.000 . .
    H H2A -0.61660 -0.04490 -0.17040 0.0300 Uiso c R 1.000 . .
    H H3A -0.13760 0.10250 -0.50000 0.0520 Uiso c R 1.000 . .
    H H3B -0.38060 -0.26360 -0.19810 0.0330 Uiso c R 1.000 . .
    H H3C -0.24600 -0.22340 -0.07230 0.0330 Uiso c R 1.000 . .
    H H5A -0.40260 -0.15730 -0.41090 0.0280 Uiso c R 1.000 . .
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 O1 . . 2.1452(13) no
    Fe1 N4 . . 2.1316(14) no
    Fe1 N3 . 1_655 2.2484(15) no
    Fe1 N3 . 3_455 2.2484(15) no
    Fe1 O1 . 3_555 2.1452(13) no
    Fe1 N4 . 3_555 2.1316(14) no
    O1 C6 . . 1.259(2) no
    O2 C6 . . 1.255(2) no
    O3 C8 . . 1.308(2) no
    O4 C8 . . 1.213(2) no
    O3 H3A . . 0.8200 no
    N1 C2 . . 1.331(2) no
    N1 C3 . . 1.471(2) no
    N1 N2 . . 1.356(2) no
    N2 C1 . . 1.310(3) no
    N3 C2 . . 1.330(2) no
    N3 C1 . . 1.352(2) no
    N4 C4 . . 1.321(2) no
    N4 C5 . . 1.373(2) no
    N5 C7 . . 1.365(2) no
    N5 C4 . . 1.345(2) no
    N5 H5A . . 0.8600 no
    C3 C4 . . 1.484(2) no
    C5 C6 . . 1.489(2) no
    C5 C7 . . 1.369(2) no
    C7 C8 . . 1.480(2) no
    C1 H1A . . 0.9300 no
    C2 H2A . . 0.9300 no
    C3 H3B . . 0.9700 no
    C3 H3C . . 0.9700 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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Fe1 N4 . . . 78.11(6) no
    O1 Fe1 N3 . . 1_655 91.64(6) no
    O1 Fe1 N3 . . 3_455 88.36(6) no
    O1 Fe1 O1 . . 3_555 180.00 no
    O1 Fe1 N4 . . 3_555 101.89(6) no
    N3 Fe1 N4 1_655 . . 90.69(6) no
    N3 Fe1 N4 3_455 . . 89.31(6) no
    O1 Fe1 N4 3_555 . . 101.89(6) no
    N4 Fe1 N4 . . 3_555 180.00 no
    N3 Fe1 N3 1_655 . 3_455 180.00 no
    O1 Fe1 N3 3_555 . 1_655 88.36(6) no
    N3 Fe1 N4 1_655 . 3_555 89.31(6) no
    O1 Fe1 N3 3_555 . 3_455 91.64(6) no
    N3 Fe1 N4 3_455 . 3_555 90.69(6) no
    O1 Fe1 N4 3_555 . 3_555 78.11(6) no
    Fe1 O1 C6 . . . 116.15(11) no
    C8 O3 H3A . . . 109.00 no
    N2 N1 C3 . . . 117.39(13) no
    C2 N1 C3 . . . 133.07(14) no
    N2 N1 C2 . . . 109.52(13) no
    N1 N2 C1 . . . 103.17(15) no
    Fe1 N3 C1 1_455 . . 123.27(13) no
    Fe1 N3 C2 1_455 . . 133.72(11) no
    C1 N3 C2 . . . 103.01(15) no
    Fe1 N4 C5 . . . 111.20(10) no
    C4 N4 C5 . . . 106.21(13) no
    Fe1 N4 C4 . . . 142.58(11) no
    C4 N5 C7 . . . 108.07(13) no
    C4 N5 H5A . . . 126.00 no
    C7 N5 H5A . . . 126.00 no
    N2 C1 N3 . . . 114.38(18) no
    N1 C2 N3 . . . 109.91(14) no
    N1 C3 C4 . . . 111.65(13) no
    N5 C4 C3 . . . 125.00(14) no
    N4 C4 N5 . . . 110.69(14) no
    N4 C4 C3 . . . 124.31(15) no
    N4 C5 C7 . . . 109.26(14) no
    N4 C5 C6 . . . 118.24(14) no
    C6 C5 C7 . . . 132.51(15) no
    O1 C6 O2 . . . 125.73(15) no
    O1 C6 C5 . . . 116.10(14) no
    O2 C6 C5 . . . 118.15(15) no
    C5 C7 C8 . . . 133.23(15) no
    N5 C7 C5 . . . 105.78(14) no
    N5 C7 C8 . . . 120.92(14) no
    O3 C8 O4 . . . 122.94(16) no
    O3 C8 C7 . . . 116.19(14) no
    O4 C8 C7 . . . 120.86(15) no
    N2 C1 H1A . . . 123.00 no
    N3 C1 H1A . . . 123.00 no
    N1 C2 H2A . . . 125.00 no
    N3 C2 H2A . . . 125.00 no
    N1 C3 H3B . . . 109.00 no
    N1 C3 H3C . . . 109.00 no
    C4 C3 H3B . . . 109.00 no
    C4 C3 H3C . . . 109.00 no
    H3B C3 H3C . . . 108.00 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
    N4 Fe1 O1 C6 . . . . 3.33(11) no
    N3 Fe1 O1 C6 1_655 . . . 93.69(12) no
    N3 Fe1 O1 C6 3_455 . . . -86.31(12) no
    N4 Fe1 O1 C6 3_555 . . . -176.67(11) no
    O1 Fe1 N4 C4 . . . . 177.56(18) no
    O1 Fe1 N4 C5 . . . . -0.67(10) no
    N3 Fe1 N4 C4 1_655 . . . 86.04(18) no
    N3 Fe1 N4 C5 1_655 . . . -92.20(11) no
    N3 Fe1 N4 C4 3_455 . . . -93.96(18) no
    N3 Fe1 N4 C5 3_455 . . . 87.80(11) no
    O1 Fe1 N4 C4 3_555 . . . -2.44(18) no
    O1 Fe1 N4 C5 3_555 . . . 179.33(10) no
    Fe1 O1 C6 O2 . . . . 173.29(13) no
    Fe1 O1 C6 C5 . . . . -5.11(17) no
    C2 N1 N2 C1 . . . . 0.14(19) no
    C3 N1 N2 C1 . . . . -178.66(15) no
    N2 N1 C2 N3 . . . . 0.34(18) no
    C3 N1 C2 N3 . . . . 178.87(16) no
    N2 N1 C3 C4 . . . . -169.17(14) no
    C2 N1 C3 C4 . . . . 12.4(2) no
    N1 N2 C1 N3 . . . . -0.6(2) no
    C2 N3 C1 N2 . . . . 0.8(2) no
    Fe1 N3 C1 N2 1_455 . . . -178.52(12) no
    C1 N3 C2 N1 . . . . -0.64(18) no
    Fe1 N3 C2 N1 1_455 . . . 178.54(11) no
    Fe1 N4 C4 N5 . . . . -177.57(13) no
    Fe1 N4 C4 C3 . . . . 3.5(3) no
    C5 N4 C4 N5 . . . . 0.72(17) no
    C5 N4 C4 C3 . . . . -178.19(14) no
    Fe1 N4 C5 C6 . . . . -1.63(17) no
    Fe1 N4 C5 C7 . . . . 178.49(10) no
    C4 N4 C5 C6 . . . . 179.49(13) no
    C4 N4 C5 C7 . . . . -0.39(17) no
    C7 N5 C4 N4 . . . . -0.78(18) no
    C7 N5 C4 C3 . . . . 178.12(14) no
    C4 N5 C7 C5 . . . . 0.50(17) no
    C4 N5 C7 C8 . . . . -176.74(14) no
    N1 C3 C4 N4 . . . . 84.25(18) no
    N1 C3 C4 N5 . . . . -94.50(18) no
    N4 C5 C6 O1 . . . . 4.6(2) no
    N4 C5 C6 O2 . . . . -173.91(14) no
    C7 C5 C6 O1 . . . . -175.54(16) no
    C7 C5 C6 O2 . . . . 5.9(3) no
    N4 C5 C7 N5 . . . . -0.07(17) no
    N4 C5 C7 C8 . . . . 176.68(16) no
    C6 C5 C7 N5 . . . . -179.92(15) no
    C6 C5 C7 C8 . . . . -3.2(3) no
    N5 C7 C8 O3 . . . . 176.25(14) no
    N5 C7 C8 O4 . . . . -2.5(2) no
    C5 C7 C8 O3 . . . . -0.1(3) no
    C5 C7 C8 O4 . . . . -178.83(17) 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
    O3 H3A O2 . 0.82 1.70 2.5175(19) 179 yes
    N5 H5A N2 4_544 0.86 2.01 2.850(2) 166 yes
