##############################################################################
###                                                                        ###
###        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                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[bis(μ-3-pyridinecarboxylato-κ³N,O:O')cadmium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H8 Cd N2 O4'
_chemical_formula_sum     'C12 H8 Cd N2 O4'
_chemical_formula_iupac     '[Zn (C6 H4 N O2)2]'
_chemical_formula_weight     356.60
_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     12.454(5)
_cell_length_b     7.807(2)
_cell_length_c     12.825(5)
_cell_angle_alpha     90.00
_cell_angle_beta     105.269(5)
_cell_angle_gamma     90.00
_cell_volume     1203.0(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4560
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     26.0
_cell_measurement_temperature     293(2)
_exptl_crystal_description     polyhedron
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.16
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.969
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     696
_exptl_absorpt_coefficient_mu     1.826
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.696
_exptl_absorpt_correction_T_max     0.803
_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 SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5157
_diffrn_reflns_av_R_equivalents     0.0351
_diffrn_reflns_av_sigmaI/netI     0.0760
_diffrn_reflns_theta_min     3.09
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.964
_diffrn_measured_fraction_theta_full     0.964
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     15
_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     2278
_reflns_number_gt     2123
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0408
_refine_ls_R_factor_gt     0.0367
_refine_ls_wR_factor_gt     0.1239
_refine_ls_wR_factor_ref     0.1297
_refine_ls_goodness_of_fit_ref     1.211
_refine_ls_restrained_S_all     1.211
_refine_ls_number_reflns     2278
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                  'calc w = 1/[σ²(Fo²)+5.4598P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.032
_refine_diff_density_min     -0.676
_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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1999)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1998)'
_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
    Cd1 0.83929(3) 0.12460(5) 0.61397(3) 0.02047(17) Uani d . 1 . . Cd
    O1 0.8950(4) -0.1524(5) 0.6144(4) 0.0316(10) Uani d . 1 . . O
    O2 0.8115(4) -0.0577(5) 0.4510(3) 0.0386(11) Uani d . 1 . . O
    O3 0.9787(4) 0.2436(7) 0.7522(3) 0.0443(13) Uani d . 1 . . O
    O4 0.8330(4) 0.1365(6) 0.8003(3) 0.0389(12) Uani d . 1 . . O
    N1 0.8610(4) -0.6573(6) 0.4982(4) 0.0231(10) Uani d . 1 . . N
    N2 1.1498(4) 0.3222(6) 1.0731(4) 0.0236(10) Uani d . 1 . . N
    C1 0.8565(5) -0.1755(7) 0.5153(4) 0.0227(11) Uani d . 1 . . C
    C2 0.8559(5) -0.3514(7) 0.4683(4) 0.0187(11) Uani d . 1 . . C
    C3 0.8677(4) -0.4947(7) 0.5366(4) 0.0194(10) Uani d . 1 . . C
    H3 0.8805 -0.4775 0.6106 0.023 Uiso calc R 1 . . H
    C4 0.8502(5) -0.6807(8) 0.3923(5) 0.0263(12) Uani d . 1 . . C
    H4 0.8491 -0.7922 0.3665 0.032 Uiso calc R 1 . . H
    C5 0.8407(5) -0.5465(8) 0.3195(4) 0.0281(13) Uani d . 1 . . C
    H5 0.8330 -0.5679 0.2466 0.034 Uiso calc R 1 . . H
    C6 0.8431(5) -0.3785(7) 0.3580(4) 0.0205(11) Uani d . 1 . . C
    H6 0.8362 -0.2861 0.3109 0.025 Uiso calc R 1 . . H
    C7 0.9279(5) 0.2044(7) 0.8218(4) 0.0241(12) Uani d . 1 . . C
    C8 0.9845(5) 0.2401(7) 0.9391(4) 0.0233(11) Uani d . 1 . . C
    C9 1.0941(5) 0.3015(7) 0.9689(4) 0.0242(12) Uani d . 1 . . C
    H9 1.1291 0.3286 0.9153 0.029 Uiso calc R 1 . . H
    C10 1.1010(5) 0.2814(8) 1.1506(4) 0.0273(13) Uani d . 1 . . C
    H10 1.1414 0.2911 1.2225 0.033 Uiso calc R 1 . . H
    C11 0.9913(5) 0.2246(9) 1.1270(5) 0.0318(14) Uani d . 1 . . C
    H11 0.9571 0.2041 1.1821 0.038 Uiso calc R 1 . . H
    C12 0.9340(5) 0.1993(8) 1.0202(5) 0.0280(12) Uani d . 1 . . C
    H12 0.8620 0.1553 1.0029 0.034 Uiso calc R 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
    Cd1 0.0259(3) 0.0180(3) 0.0131(2) 0.00105(13) -0.00268(18) -0.00039(12)
    O1 0.044(3) 0.021(2) 0.028(2) 0.0038(18) 0.0063(19) -0.0052(17)
    O2 0.069(3) 0.017(2) 0.023(2) 0.012(2) 0.000(2) 0.0065(17)
    O3 0.047(3) 0.068(3) 0.016(2) -0.021(3) 0.004(2) -0.008(2)
    O4 0.029(3) 0.061(3) 0.020(2) -0.007(2) -0.0059(19) -0.003(2)
    N1 0.033(3) 0.016(2) 0.019(2) 0.003(2) 0.004(2) 0.0005(18)
    N2 0.019(2) 0.029(3) 0.019(2) -0.006(2) -0.0012(18) -0.001(2)
    C1 0.033(3) 0.014(2) 0.023(3) -0.001(2) 0.010(2) -0.002(2)
    C2 0.022(3) 0.019(3) 0.014(2) 0.001(2) 0.002(2) 0.0007(19)
    C3 0.022(3) 0.021(3) 0.011(2) 0.001(2) -0.0027(19) 0.0017(19)
    C4 0.032(3) 0.024(3) 0.022(3) -0.002(2) 0.006(2) -0.005(2)
    C5 0.042(3) 0.024(3) 0.018(3) -0.006(3) 0.008(2) -0.006(2)
    C6 0.024(3) 0.019(3) 0.017(3) 0.000(2) 0.003(2) 0.0000(19)
    C7 0.024(3) 0.027(3) 0.016(3) 0.006(2) -0.005(2) 0.002(2)
    C8 0.025(3) 0.025(3) 0.015(2) 0.004(2) -0.002(2) -0.002(2)
    C9 0.029(3) 0.027(3) 0.014(2) 0.007(2) 0.001(2) 0.005(2)
    C10 0.033(3) 0.033(3) 0.013(2) 0.005(2) 0.000(2) -0.003(2)
    C11 0.029(3) 0.045(4) 0.022(3) 0.007(3) 0.008(2) 0.005(3)
    C12 0.015(3) 0.031(3) 0.036(3) 0.001(2) 0.003(2) -0.004(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
    Cd1 O1 . 2.271(4) yes
    Cd1 N2 4_565 2.316(5) yes
    Cd1 N1 1_565 2.321(5) yes
    Cd1 O3 . 2.324(4) yes
    Cd1 O4 . 2.414(5) yes
    Cd1 O2 . 2.476(4) yes
    O1 C1 . 1.248(7) no
    O2 C1 . 1.264(7) no
    O3 C7 . 1.260(7) no
    O4 C7 . 1.257(7) no
    N1 C4 . 1.341(7) no
    N1 C3 . 1.357(7) no
    N1 Cd1 1_545 2.321(5) no
    N2 C10 . 1.334(7) no
    N2 C9 . 1.344(7) no
    N2 Cd1 4_666 2.316(5) no
    C1 C2 . 1.499(7) no
    C2 C6 . 1.397(7) no
    C2 C3 . 1.404(7) no
    C3 H3 . 0.9300 no
    C4 C5 . 1.387(8) no
    C4 H4 . 0.9300 no
    C5 C6 . 1.400(8) no
    C5 H5 . 0.9300 no
    C6 H6 . 0.9300 no
    C7 C8 . 1.510(7) no
    C8 C12 . 1.387(8) no
    C8 C9 . 1.402(8) no
    C9 H9 . 0.9300 no
    C10 C11 . 1.392(9) no
    C10 H10 . 0.9300 no
    C11 C12 . 1.382(8) no
    C11 H11 . 0.9300 no
    C12 H12 . 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
    O1 Cd1 N2 . 4_565 117.64(18) yes
    O1 Cd1 N1 . 1_565 127.80(16) yes
    N2 Cd1 N1 4_565 1_565 90.39(18) yes
    O1 Cd1 O3 . . 102.28(19) yes
    N2 Cd1 O3 4_565 . 127.78(18) yes
    N1 Cd1 O3 1_565 . 90.32(18) yes
    O1 Cd1 O4 . . 97.13(16) yes
    N2 Cd1 O4 4_565 . 85.42(16) yes
    N1 Cd1 O4 1_565 . 130.15(16) yes
    O3 Cd1 O4 . . 56.05(16) yes
    O1 Cd1 O2 . . 55.21(15) yes
    N2 Cd1 O2 4_565 . 90.25(17) yes
    N1 Cd1 O2 1_565 . 84.00(15) yes
    O3 Cd1 O2 . . 141.66(18) yes
    O4 Cd1 O2 . . 145.50(16) yes
    O1 Cd1 C7 . . 100.01(17) no
    N2 Cd1 C7 4_565 . 108.17(17) no
    N1 Cd1 C7 1_565 . 112.32(17) no
    O3 Cd1 C7 . . 28.08(16) no
    O4 Cd1 C7 . . 28.01(17) no
    O2 Cd1 C7 . . 154.67(16) no
    O1 Cd1 C1 . . 27.39(16) no
    N2 Cd1 C1 4_565 . 104.58(18) no
    N1 Cd1 C1 1_565 . 107.44(16) no
    O3 Cd1 C1 . . 124.72(19) no
    O4 Cd1 C1 . . 121.69(17) no
    O2 Cd1 C1 . . 27.85(16) no
    C7 Cd1 C1 . . 127.34(17) no
    C1 O1 Cd1 . . 95.8(3) no
    C1 O2 Cd1 . . 85.9(3) no
    C7 O3 Cd1 . . 91.7(4) no
    C7 O4 Cd1 . . 87.6(3) no
    C4 N1 C3 . . 118.4(5) no
    C4 N1 Cd1 . 1_545 123.4(4) no
    C3 N1 Cd1 . 1_545 117.4(3) no
    C10 N2 C9 . . 119.7(5) no
    C10 N2 Cd1 . 4_666 120.8(4) no
    C9 N2 Cd1 . 4_666 118.4(4) no
    O1 C1 O2 . . 123.0(5) no
    O1 C1 C2 . . 120.1(5) no
    O2 C1 C2 . . 116.8(5) no
    O1 C1 Cd1 . . 56.9(3) no
    O2 C1 Cd1 . . 66.3(3) no
    C2 C1 Cd1 . . 172.5(4) no
    C6 C2 C3 . . 118.5(5) no
    C6 C2 C1 . . 122.2(5) no
    C3 C2 C1 . . 119.4(5) no
    N1 C3 C2 . . 122.2(5) no
    N1 C3 H3 . . 118.9 no
    C2 C3 H3 . . 118.9 no
    N1 C4 C5 . . 123.1(5) no
    N1 C4 H4 . . 118.4 no
    C5 C4 H4 . . 118.4 no
    C4 C5 C6 . . 118.7(5) no
    C4 C5 H5 . . 120.6 no
    C6 C5 H5 . . 120.6 no
    C2 C6 C5 . . 119.0(5) no
    C2 C6 H6 . . 120.5 no
    C5 C6 H6 . . 120.5 no
    O4 C7 O3 . . 124.5(5) no
    O4 C7 C8 . . 117.4(5) no
    O3 C7 C8 . . 118.1(5) no
    O4 C7 Cd1 . . 64.4(3) no
    O3 C7 Cd1 . . 60.2(3) no
    C8 C7 Cd1 . . 175.8(4) no
    C12 C8 C9 . . 118.4(5) no
    C12 C8 C7 . . 121.3(5) no
    C9 C8 C7 . . 120.0(5) no
    N2 C9 C8 . . 121.6(5) no
    N2 C9 H9 . . 119.2 no
    C8 C9 H9 . . 119.2 no
    N2 C10 C11 . . 121.9(5) no
    N2 C10 H10 . . 119.0 no
    C11 C10 H10 . . 119.0 no
    C12 C11 C10 . . 118.8(5) no
    C12 C11 H11 . . 120.6 no
    C10 C11 H11 . . 120.6 no
    C11 C12 C8 . . 119.5(5) no
    C11 C12 H12 . . 120.2 no
    C8 C12 H12 . . 120.2 no
data_Cd
_journal_date_recd_electronic     2005-04-25
_journal_date_accepted     2005-05-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      6
_journal_page_first     m1135
_journal_page_last     m1137
_journal_paper_category     EM
_publ_contact_author
;
     Prof. Wei Li
     Department of Chemistry
     Hanshan Teachers' College
     Chaozhou 521041
     China
;
_publ_contact_author_email     liwei1789@tom.com
_publ_contact_author_fax     '86-20-84112245'
_publ_contact_author_phone     '86-20-84113986'
_publ_section_title
;
Poly[bis(μ-3-pyridinecarboxylato-κ³N,O:O')cadmium(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Liang, Yong'
;
College of Life Science
South China Normal University
Guangzhou 510631
People's Republic of China
;
    'Li, Wei'
;
Department of Chemistry
Hanshan Teachers' College
Chaozhou 521041
People's Republic of China
;
