##############################################################################
###                                                                        ###
###        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.                                        #
#                                                                            #
# 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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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[hexaaquatris(μ₃-3-carboxypyrazole-5-carboxylato)(3-carboxypyrazole-
5-carboxylato-\kO)(μ₂-pyrazole-3,5-dicarboxylato)dicerium]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H26 Ce2 N10 O26'
_chemical_formula_sum     'C25 H26 Ce2 N10 O26'
_chemical_formula_iupac     '[Ce2 (C5 H2 N2 O4) (C5 H3 N2 O4)4 (H2 O)6]'
_chemical_formula_weight     1162.80
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     -C2yc
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     19.2347(16)
_cell_length_b     13.2563(11)
_cell_length_c     16.7559(15)
_cell_angle_alpha     90.00
_cell_angle_beta     123.9090(10)
_cell_angle_gamma     90.00
_cell_volume     3545.8(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3147
_cell_measurement_theta_min     2.00
_cell_measurement_theta_max     25.10
_cell_measurement_temperature     298(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.07
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     2.178
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2279
_exptl_absorpt_coefficient_mu     2.656
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.80
_exptl_absorpt_correction_T_max     0.82
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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 APEX area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9143
_diffrn_reflns_av_R_equivalents     0.0284
_diffrn_reflns_av_sigmaI/netI     0.0351
_diffrn_reflns_theta_min     2.00
_diffrn_reflns_theta_max     25.10
_diffrn_reflns_theta_full     25.10
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     21
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_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 > 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     3147
_reflns_number_gt     2864
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0336
_refine_ls_R_factor_gt     0.0290
_refine_ls_wR_factor_gt     0.0583
_refine_ls_wR_factor_ref     0.0602
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     3147
_refine_ls_number_parameters     304
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0194P)²+12.7824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     'geom and difmap for H2O'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.742
_refine_diff_density_min     -0.385
_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'
    'Ce' 'Ce' -0.2486 2.6331
                         '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'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT'
_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_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
    Ce1 0.221680(12) 0.422684(15) 0.268022(15) 0.01723(8) Uani d . 1 . . Ce
    O1 0.26909(15) 0.25668(19) 0.23560(19) 0.0231(6) Uani d . 1 . . O
    O2 0.24354(17) 0.09614(19) 0.1889(2) 0.0281(7) Uani d . 1 . . O
    O3 -0.13160(16) 0.1174(2) -0.06959(19) 0.0255(6) Uani d . 1 . . O
    O4 -0.13944(16) 0.2750(2) -0.0279(2) 0.0358(8) Uani d . 1 . . O
    H4 -0.1899 0.2657 -0.0657 0.054 Uiso calc R 1 . . H
    O5 0.08617(17) 0.5070(2) 0.1892(2) 0.0413(8) Uani d . 1 . . O
    O6 -0.04645(17) 0.4800(2) 0.0706(2) 0.0368(8) Uani d . 1 . . O
    O7 -0.07643(19) 0.9691(2) 0.1199(3) 0.0389(8) Uani d . 1 . . O
    H7 -0.1106 1.0135 0.1080 0.058 Uiso calc R 1 . . H
    O8 -0.1908(2) 0.8733(2) 0.0382(3) 0.0477(9) Uani d . 1 . . O
    O9 0.20838(16) 0.2705(2) 0.3604(2) 0.0282(7) Uani d . 1 . . O
    O10 0.18045(18) 0.1158(2) 0.3847(3) 0.0450(9) Uani d . 1 . . O
    O11 0.35006(19) 0.4562(2) 0.2637(2) 0.0318(7) Uani d D 1 . . O
    H11B 0.357(3) 0.497(3) 0.237(4) 0.059(19) Uiso d D 1 . . H
    H11A 0.391(2) 0.422(3) 0.293(3) 0.048(16) Uiso d D 1 . . H
    O12 0.1891(2) 0.4860(3) 0.1089(2) 0.0439(9) Uani d D 1 . . O
    H12B 0.219(3) 0.526(4) 0.106(5) 0.08(2) Uiso d D 1 . . H
    H12A 0.1436(19) 0.488(4) 0.060(2) 0.034(14) Uiso d D 1 . . H
    O13 0.20399(19) 0.4716(2) 0.4036(2) 0.0367(7) Uani d . 1 . . O
    H13A 0.2276 0.4298 0.4469 0.055 Uiso calc R 1 . . H
    H13B 0.2271 0.5258 0.4266 0.055 Uiso d R 1 . . H
    N1 0.10629(18) 0.2993(2) 0.1371(2) 0.0208(7) Uani d . 1 . . N
    N2 0.02321(18) 0.2998(2) 0.0812(2) 0.0200(7) Uani d . 1 . . N
    H2N -0.0072 0.3519 0.0716 0.024 Uiso d R 1 . . H
    N3 0.0546(2) 0.7138(2) 0.1776(2) 0.0243(7) Uani d . 1 . . N
    H3N 0.1072 0.6996 0.2098 0.029 Uiso calc R 1 . . H
    N4 0.02511(19) 0.8069(2) 0.1687(2) 0.0216(7) Uani d . 1 . . N
    N5 0.0420(2) 0.3238(2) 0.2770(3) 0.0344(9) Uani d . 1 . . N
    H5N 0.0736 0.3763 0.2971 0.041 Uiso calc PR 0.50 . . H
    C1 0.1292(2) 0.2052(3) 0.1322(3) 0.0172(8) Uani d . 1 . . C
    C2 0.0599(2) 0.1445(3) 0.0729(3) 0.0208(8) Uani d . 1 . . C
    H2 0.0592 0.0768 0.0580 0.025 Uiso calc R 1 . . H
    C3 -0.0078(2) 0.2083(3) 0.0410(3) 0.0178(8) Uani d . 1 . . C
    C4 0.2207(2) 0.1836(3) 0.1902(3) 0.0191(8) Uani d . 1 . . C
    C5 -0.0988(2) 0.1947(3) -0.0245(3) 0.0203(8) Uani d . 1 . . C
    C6 -0.0065(2) 0.6440(3) 0.1308(3) 0.0220(8) Uani d . 1 . . C
    C7 -0.0811(2) 0.6951(3) 0.0889(3) 0.0229(9) Uani d . 1 . . C
    H6 -0.1349 0.6685 0.0515 0.027 Uiso calc R 1 . . H
    C8 -0.0584(2) 0.7955(3) 0.1147(3) 0.0200(8) Uani d . 1 . . C
    C9 0.0127(2) 0.5358(3) 0.1300(3) 0.0250(9) Uani d . 1 . . C
    C10 -0.1155(3) 0.8820(3) 0.0872(3) 0.0256(9) Uani d . 1 . . C
    C11 0.1582(2) 0.2019(3) 0.3511(3) 0.0217(9) Uani d . 1 . . C
    C12 0.0684(2) 0.2278(3) 0.2941(3) 0.0208(8) Uani d . 1 . . C
    C13 0.0000 0.1646(4) 0.2500 0.0221(12) Uani d S 1 . . C
    H13 0.0000 0.0944 0.2500 0.027 Uiso calc SR 1 . . H
_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
    Ce1 O2 4 2.391(2) yes
    Ce1 O5 . 2.438(3) yes
    Ce1 O12 . 2.519(3) yes
    Ce1 O11 . 2.550(3) yes
    Ce1 O1 . 2.554(2) yes
    Ce1 O13 . 2.560(3) yes
    Ce1 O9 . 2.641(3) yes
    Ce1 N1 . 2.642(3) yes
    Ce1 O3 8_556 2.661(3) yes
    O1 C4 . 1.262(4) ?
    O2 C4 . 1.244(4) ?
    O2 Ce1 4_545 2.391(2) ?
    O3 C5 . 1.220(4) ?
    O3 Ce1 8_455 2.661(3) ?
    O4 C5 . 1.303(4) ?
    O4 H4 . 0.8200 ?
    O5 C9 . 1.250(5) ?
    O6 C9 . 1.253(5) ?
    O7 C10 . 1.319(5) ?
    O7 H7 . 0.8200 ?
    O8 C10 . 1.208(5) ?
    O9 C11 . 1.269(4) ?
    O10 C11 . 1.240(5) ?
    O11 H11B . 0.77(3) ?
    O11 H11A . 0.80(3) ?
    O12 H12B . 0.80(3) ?
    O12 H12A . 0.80(3) ?
    O13 H13A . 0.8200 ?
    O13 H13B . 0.8203 ?
    N1 N2 . 1.327(4) ?
    N1 C1 . 1.341(5) ?
    N2 C3 . 1.354(4) ?
    N2 H2N . 0.8601 ?
    N3 N4 . 1.331(4) ?
    N3 C6 . 1.351(5) ?
    N3 H3N . 0.8600 ?
    N4 C8 . 1.342(5) ?
    N5 C12 . 1.340(5) ?
    N5 N5 2 1.342(7) ?
    N5 H5N . 0.8600 ?
    C1 C2 . 1.390(5) ?
    C1 C4 . 1.488(5) ?
    C2 C3 . 1.386(5) ?
    C2 H2 . 0.9300 ?
    C3 C5 . 1.470(5) ?
    C6 C7 . 1.374(5) ?
    C6 C9 . 1.484(5) ?
    C7 C8 . 1.391(5) ?
    C7 H6 . 0.9300 ?
    C8 C10 . 1.473(5) ?
    C11 C12 . 1.475(5) ?
    C12 C13 . 1.376(5) ?
    C13 C12 2 1.376(5) ?
    C13 H13 . 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
    O2 Ce1 O5 4 . 75.96(9) yes
    O2 Ce1 O12 4 . 82.05(12) yes
    O5 Ce1 O12 . . 73.43(12) yes
    O2 Ce1 O11 4 . 74.28(10) yes
    O5 Ce1 O11 . . 131.65(11) yes
    O12 Ce1 O11 . . 65.45(11) yes
    O2 Ce1 O1 4 . 145.08(9) yes
    O5 Ce1 O1 . . 132.87(9) yes
    O12 Ce1 O1 . . 88.24(11) yes
    O11 Ce1 O1 . . 71.18(9) yes
    O2 Ce1 O13 4 . 69.02(10) yes
    O5 Ce1 O13 . . 74.54(11) yes
    O12 Ce1 O13 . . 141.00(12) yes
    O11 Ce1 O13 . . 126.26(10) yes
    O1 Ce1 O13 . . 130.29(9) yes
    O2 Ce1 O9 4 . 131.31(9) yes
    O5 Ce1 O9 . . 104.10(10) yes
    O12 Ce1 O9 . . 145.77(11) yes
    O11 Ce1 O9 . . 124.17(9) yes
    O1 Ce1 O9 . . 68.22(9) yes
    O13 Ce1 O9 . . 64.50(9) yes
    O2 Ce1 N1 4 . 144.09(10) yes
    O5 Ce1 N1 . . 71.64(9) yes
    O12 Ce1 N1 . . 74.32(11) yes
    O11 Ce1 N1 . . 117.54(10) yes
    O1 Ce1 N1 . . 61.59(8) yes
    O13 Ce1 N1 . . 115.30(10) yes
    O9 Ce1 N1 . . 72.68(9) yes
    O2 Ce1 O3 4 8_556 85.69(9) yes
    O5 Ce1 O3 . 8_556 148.06(10) yes
    O12 Ce1 O3 . 8_556 130.13(10) yes
    O11 Ce1 O3 . 8_556 64.69(10) yes
    O1 Ce1 O3 . 8_556 75.20(8) yes
    O13 Ce1 O3 . 8_556 74.55(9) yes
    O9 Ce1 O3 . 8_556 69.05(8) yes
    N1 Ce1 O3 . 8_556 130.22(9) yes
    C4 O1 Ce1 . . 124.0(2) yes
    C4 O2 Ce1 . 4_545 158.9(3) yes
    C5 O3 Ce1 . 8_455 133.5(2) yes
    C5 O4 H4 . . 109.5 ?
    C9 O5 Ce1 . . 164.4(3) yes
    C10 O7 H7 . . 109.5 ?
    C11 O9 Ce1 . . 142.2(2) ?
    Ce1 O11 H11B . . 129(4) ?
    Ce1 O11 H11A . . 122(4) ?
    H11B O11 H11A . . 109(5) ?
    Ce1 O12 H12B . . 122(5) ?
    Ce1 O12 H12A . . 125(3) ?
    H12B O12 H12A . . 109(6) ?
    Ce1 O13 H13A . . 109.5 ?
    Ce1 O13 H13B . . 109.5 ?
    H13A O13 H13B . . 106.8 ?
    N2 N1 C1 . . 105.6(3) ?
    N2 N1 Ce1 . . 134.9(2) ?
    C1 N1 Ce1 . . 118.3(2) ?
    N1 N2 C3 . . 111.7(3) ?
    N1 N2 H2N . . 124.2 ?
    C3 N2 H2N . . 124.2 ?
    N4 N3 C6 . . 113.0(3) ?
    N4 N3 H3N . . 123.5 ?
    C6 N3 H3N . . 123.5 ?
    N3 N4 C8 . . 104.3(3) ?
    C12 N5 N5 . 2 108.3(2) ?
    C12 N5 H5N . . 125.9 ?
    N5 N5 H5N 2 . 125.9 ?
    N1 C1 C2 . . 111.4(3) ?
    N1 C1 C4 . . 116.6(3) ?
    C2 C1 C4 . . 131.9(3) ?
    C3 C2 C1 . . 104.0(3) ?
    C3 C2 H2 . . 128.0 ?
    C1 C2 H2 . . 128.0 ?
    N2 C3 C2 . . 107.3(3) ?
    N2 C3 C5 . . 119.5(3) ?
    C2 C3 C5 . . 133.2(3) ?
    O2 C4 O1 . . 125.3(3) ?
    O2 C4 C1 . . 117.9(3) ?
    O1 C4 C1 . . 116.8(3) ?
    O3 C5 O4 . . 124.7(3) ?
    O3 C5 C3 . . 123.7(3) ?
    O4 C5 C3 . . 111.6(3) ?
    N3 C6 C7 . . 106.3(3) ?
    N3 C6 C9 . . 121.8(3) ?
    C7 C6 C9 . . 131.8(4) ?
    C6 C7 C8 . . 104.8(3) ?
    C6 C7 H6 . . 127.6 ?
    C8 C7 H6 . . 127.6 ?
    N4 C8 C7 . . 111.5(3) ?
    N4 C8 C10 . . 121.7(3) ?
    C7 C8 C10 . . 126.7(4) ?
    O5 C9 O6 . . 125.0(4) ?
    O5 C9 C6 . . 117.7(4) ?
    O6 C9 C6 . . 117.2(3) ?
    O8 C10 O7 . . 123.8(4) ?
    O8 C10 C8 . . 122.7(4) ?
    O7 C10 C8 . . 113.6(3) ?
    O10 C11 O9 . . 123.9(3) ?
    O10 C11 C12 . . 119.4(3) ?
    O9 C11 C12 . . 116.7(3) ?
    N5 C12 C13 . . 109.2(3) ?
    N5 C12 C11 . . 121.7(3) ?
    C13 C12 C11 . . 129.1(4) ?
    C12 C13 C12 . 2 105.0(5) ?
    C12 C13 H13 . . 127.5 ?
    C12 C13 H13 2 . 127.5 ?
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
    O2 Ce1 O1 C4 4 . . . -161.3(3) ?
    O5 Ce1 O1 C4 . . . . -22.6(3) ?
    O12 Ce1 O1 C4 . . . . -87.9(3) ?
    O11 Ce1 O1 C4 . . . . -152.5(3) ?
    O13 Ce1 O1 C4 . . . . 85.4(3) ?
    O9 Ce1 O1 C4 . . . . 66.6(3) ?
    N1 Ce1 O1 C4 . . . . -14.8(3) ?
    O3 Ce1 O1 C4 8_556 . . . 139.6(3) ?
    O2 Ce1 O5 C9 4 . . . 134.0(11) ?
    O12 Ce1 O5 C9 . . . . 48.3(11) ?
    O11 Ce1 O5 C9 . . . . 80.6(11) ?
    O1 Ce1 O5 C9 . . . . -23.1(12) ?
    O13 Ce1 O5 C9 . . . . -154.3(11) ?
    O9 Ce1 O5 C9 . . . . -96.3(11) ?
    N1 Ce1 O5 C9 . . . . -30.3(11) ?
    O3 Ce1 O5 C9 8_556 . . . -169.2(10) ?
    O2 Ce1 O9 C11 4 . . . 125.7(4) ?
    O5 Ce1 O9 C11 . . . . 42.2(4) ?
    O12 Ce1 O9 C11 . . . . -39.0(5) ?
    O11 Ce1 O9 C11 . . . . -135.0(4) ?
    O1 Ce1 O9 C11 . . . . -88.7(4) ?
    O13 Ce1 O9 C11 . . . . 107.1(4) ?
    N1 Ce1 O9 C11 . . . . -23.1(4) ?
    O3 Ce1 O9 C11 8_556 . . . -170.6(4) ?
    O2 Ce1 N1 N2 4 . . . -35.1(4) ?
    O5 Ce1 N1 N2 . . . . -8.5(3) ?
    O12 Ce1 N1 N2 . . . . -85.9(3) ?
    O11 Ce1 N1 N2 . . . . -136.6(3) ?
    O1 Ce1 N1 N2 . . . . 177.5(4) ?
    O13 Ce1 N1 N2 . . . . 53.6(4) ?
    O9 Ce1 N1 N2 . . . . 103.3(3) ?
    O3 Ce1 N1 N2 8_556 . . . 144.4(3) ?
    O2 Ce1 N1 C1 4 . . . 159.3(2) ?
    O5 Ce1 N1 C1 . . . . -174.1(3) ?
    O12 Ce1 N1 C1 . . . . 108.6(3) ?
    O11 Ce1 N1 C1 . . . . 57.8(3) ?
    O1 Ce1 N1 C1 . . . . 11.9(3) ?
    O13 Ce1 N1 C1 . . . . -112.0(3) ?
    O9 Ce1 N1 C1 . . . . -62.2(3) ?
    O3 Ce1 N1 C1 8_556 . . . -21.2(3) ?
    C1 N1 N2 C3 . . . . 0.4(4) ?
    Ce1 N1 N2 C3 . . . . -166.5(3) ?
    C6 N3 N4 C8 . . . . 0.6(4) ?
    N2 N1 C1 C2 . . . . -0.3(4) ?
    Ce1 N1 C1 C2 . . . . 169.1(2) ?
    N2 N1 C1 C4 . . . . -179.4(3) ?
    Ce1 N1 C1 C4 . . . . -10.0(4) ?
    N1 C1 C2 C3 . . . . 0.2(4) ?
    C4 C1 C2 C3 . . . . 179.1(4) ?
    N1 N2 C3 C2 . . . . -0.2(4) ?
    N1 N2 C3 C5 . . . . -179.1(3) ?
    C1 C2 C3 N2 . . . . 0.0(4) ?
    C1 C2 C3 C5 . . . . 178.7(4) ?
    Ce1 O2 C4 O1 4_545 . . . 95.8(8) ?
    Ce1 O2 C4 C1 4_545 . . . -85.5(8) ?
    Ce1 O1 C4 O2 . . . . -165.4(3) ?
    Ce1 O1 C4 C1 . . . . 15.8(4) ?
    N1 C1 C4 O2 . . . . 178.2(3) ?
    C2 C1 C4 O2 . . . . -0.7(6) ?
    N1 C1 C4 O1 . . . . -3.0(5) ?
    C2 C1 C4 O1 . . . . 178.2(4) ?
    Ce1 O3 C5 O4 8_455 . . . 24.8(6) ?
    Ce1 O3 C5 C3 8_455 . . . -155.3(3) ?
    N2 C3 C5 O3 . . . . 174.0(3) ?
    C2 C3 C5 O3 . . . . -4.5(7) ?
    N2 C3 C5 O4 . . . . -6.2(5) ?
    C2 C3 C5 O4 . . . . 175.3(4) ?
    N4 N3 C6 C7 . . . . -0.4(4) ?
    N4 N3 C6 C9 . . . . 178.9(3) ?
    N3 C6 C7 C8 . . . . -0.1(4) ?
    C9 C6 C7 C8 . . . . -179.2(4) ?
    N3 N4 C8 C7 . . . . -0.6(4) ?
    N3 N4 C8 C10 . . . . -179.6(3) ?
    C6 C7 C8 N4 . . . . 0.4(5) ?
    C6 C7 C8 C10 . . . . 179.4(4) ?
    Ce1 O5 C9 O6 . . . . 39.5(14) ?
    Ce1 O5 C9 C6 . . . . -141.6(9) ?
    N3 C6 C9 O5 . . . . 14.3(6) ?
    C7 C6 C9 O5 . . . . -166.7(4) ?
    N3 C6 C9 O6 . . . . -166.7(4) ?
    C7 C6 C9 O6 . . . . 12.3(7) ?
    N4 C8 C10 O8 . . . . 179.7(4) ?
    C7 C8 C10 O8 . . . . 0.8(7) ?
    N4 C8 C10 O7 . . . . 0.6(5) ?
    C7 C8 C10 O7 . . . . -178.2(4) ?
    Ce1 O9 C11 O10 . . . . 143.4(4) ?
    Ce1 O9 C11 C12 . . . . -34.8(6) ?
    N5 N5 C12 C13 2 . . . 0.2(6) ?
    N5 N5 C12 C11 2 . . . 179.4(4) ?
    O10 C11 C12 N5 . . . . 162.7(4) ?
    O9 C11 C12 N5 . . . . -19.1(6) ?
    O10 C11 C12 C13 . . . . -18.3(6) ?
    O9 C11 C12 C13 . . . . 159.9(3) ?
    N5 C12 C13 C12 . . . 2 -0.1(2) ?
    C11 C12 C13 C12 . . . 2 -179.2(5) ?
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
    O4 H4 O9 8_455 0.82 1.70 2.515(4) 172
    O4 H4 O10 8_455 0.82 2.66 3.253(4) 131
    O7 H7 O10 2_565 0.82 1.96 2.760(4) 165
    O11 H11B O10 4 0.77(3) 2.34(3) 3.061(5) 157(6)
    O11 H11A N4 4_545 0.80(3) 2.05(3) 2.816(4) 163(5)
    O12 H12B O10 4 0.80(3) 2.21(3) 2.994(5) 169(6)
    O12 H12A O6 5_565 0.80(3) 1.97(3) 2.751(4) 164(5)
    O13 H13A O10 7_556 0.82 2.43 3.174(5) 152
    O13 H13B O8 8_566 0.82 2.12 2.884(4) 156
    N2 H2N O6 . 0.86 1.85 2.695(4) 165
    N3 H3N O1 4 0.86 2.16 2.904(4) 145
    N5 H5N O13 . 0.86 2.46 3.266(4) 156
    N5 H5N O5 . 0.86 2.61 3.190(5) 126
data_global
_journal_date_recd_electronic     2005-10-04
_journal_date_accepted     2005-10-12
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue     11
_journal_page_first     m2329
_journal_page_last     m2331
_journal_paper_category     EM
_journal_coeditor_code     WK6065
_publ_contact_author_name     'Xin-Hua Li'
_publ_contact_author_address
;
 School of Chemistry and Materials Science
 Wenzhou Normal College
 Zhejiang, Wenzhou 325027
 People's Republic of China
;
_publ_contact_author_email     lixinhua01@126.com
_publ_contact_author_fax     '86-577-88339081'
_publ_contact_author_phone     '86-577-88339081'
_publ_section_title
;
Poly[hexaaquatris(μ₃-3-carboxypyrazole-5-carboxylato)(3-carboxypyrazole-
5-carboxylato-κO)(μ₂-pyrazole-3,5-dicarboxylato)dicerium]
;
loop_
    _publ_author_name
    _publ_author_address
    'Xin-Hua Li'
;
School of Chemistry and Materials Science
Wenzhou Normal College
Zhejiang
Wenzhou 325027
People's Republic of China
;
