##############################################################################
###                                                                        ###
###        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     SHELXL97
_chemical_name_systematic
;
Poly[bis(μ₂-pyridyl-2,6-dicarboxylato)nickel(II)disodium(I)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H6 N2 Na2 Ni O8'
_chemical_formula_sum     'C14 H6 N2 Na2 Ni O8'
_chemical_formula_iupac     '[Na2 Ni1 (C7 H3 N1 O4)2]'
_chemical_formula_weight     434.88
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n n a'
_symmetry_space_group_name_Hall     '-P 2a 2bc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z'
    '-x+1/2, y+1/2, -z+1/2'
    'x, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z'
    'x-1/2, -y-1/2, z-1/2'
    '-x, y-1/2, z-1/2'
_cell_length_a     14.4859(9)
_cell_length_b     12.5078(7)
_cell_length_c     8.3069(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1505.10(16)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     405
_cell_measurement_theta_min     2.2
_cell_measurement_theta_max     26.0
_cell_measurement_temperature     295(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Green
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.919
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     872.0
_exptl_absorpt_coefficient_mu     1.399
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.597
_exptl_absorpt_correction_T_max     0.756
_exptl_special_details
;
;
_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     'Bruker APEX area-dectector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     0
_diffrn_reflns_number     8655
_diffrn_reflns_av_R_equivalents     0.0168
_diffrn_reflns_av_sigmaI/netI     0.0149
_diffrn_reflns_theta_min     2.81
_diffrn_reflns_theta_max     27.86
_diffrn_reflns_theta_full     27.86
_diffrn_measured_fraction_theta_max     0.982
_diffrn_measured_fraction_theta_full     0.982
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     9
_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     1794
_reflns_number_gt     1631
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0296
_refine_ls_R_factor_gt     0.0276
_refine_ls_wR_factor_gt     0.0735
_refine_ls_wR_factor_ref     0.0748
_refine_ls_goodness_of_fit_ref     1.050
_refine_ls_restrained_S_all     1.050
_refine_ls_number_reflns     1762
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0478P)²+0.4474P] 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     0.289
_refine_diff_density_min     -0.269
_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'
    'Na' 'Na' 0.0362 0.0249
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SMART (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
    Ni1 0.524147(18) 0.7500 0.2500 0.02268(11) Uani d S 1 . . Ni
    Na1 0.22904(4) 0.85856(5) 0.10687(8) 0.03024(17) Uani d . 1 . . Na
    O3 0.41759(8) 0.82432(8) 0.11125(13) 0.0291(2) Uani d . 1 . . O
    N1 0.54016(8) 0.59856(9) 0.19398(15) 0.0212(2) Uani d . 1 . . N
    O1 0.70149(8) 0.65347(9) -0.11005(13) 0.0314(2) Uani d . 1 . . O
    C7 0.41529(10) 0.92499(11) 0.12580(17) 0.0232(3) Uani d . 1 . . C
    C2 0.60581(9) 0.57128(11) 0.08961(17) 0.0224(3) Uani d . 1 . . C
    O2 0.62445(8) 0.75741(8) 0.06082(15) 0.0325(3) Uani d . 1 . . O
    C6 0.49218(10) 0.52532(12) 0.27524(17) 0.0213(3) Uani d . 1 . . C
    C3 0.62736(10) 0.46505(12) 0.06279(18) 0.0272(3) Uani d . 1 . . C
    C1 0.64812(9) 0.66712(11) 0.00557(18) 0.0248(3) Uani d . 1 . . C
    C5 0.51087(12) 0.41741(13) 0.25752(17) 0.0255(3) Uani d . 1 . . C
    C4 0.57969(11) 0.38760(12) 0.1503(2) 0.0293(3) Uani d . 1 . . C
    O4 0.35353(7) 0.98409(9) 0.07279(14) 0.0325(3) Uani d . 1 . . O
    H1 0.4781(12) 0.3656(15) 0.318(2) 0.030(5) Uiso d . 1 . . H
    H2 0.5957(13) 0.3150(15) 0.136(2) 0.033(5) Uiso d . 1 . . H
    H3 0.6691(12) 0.4488(14) -0.015(2) 0.030(4) Uiso d . 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
    Ni1 0.02651(17) 0.01429(16) 0.02724(18) 0.000 0.000 0.00012(9)
    Na1 0.0315(3) 0.0237(3) 0.0355(4) -0.0036(2) -0.0004(2) -0.0028(2)
    O3 0.0327(5) 0.0210(5) 0.0336(6) -0.0024(4) -0.0076(4) -0.0002(4)
    N1 0.0229(6) 0.0169(5) 0.0239(6) -0.0004(4) -0.0006(5) 0.0005(5)
    O1 0.0308(6) 0.0334(6) 0.0299(6) 0.0017(5) 0.0077(4) 0.0048(4)
    C7 0.0237(7) 0.0230(7) 0.0230(7) -0.0002(5) 0.0030(5) 0.0017(5)
    C2 0.0218(7) 0.0217(7) 0.0237(7) 0.0006(5) -0.0006(5) 0.0013(5)
    O2 0.0377(6) 0.0197(5) 0.0401(7) -0.0014(4) 0.0113(5) 0.0034(4)
    C6 0.0218(6) 0.0183(7) 0.0238(6) -0.0020(5) -0.0026(5) 0.0005(5)
    C3 0.0268(7) 0.0245(7) 0.0302(7) 0.0037(6) 0.0015(6) -0.0026(6)
    C1 0.0225(6) 0.0246(7) 0.0273(7) -0.0002(5) -0.0013(5) 0.0048(6)
    C5 0.0283(8) 0.0191(8) 0.0289(8) -0.0016(6) -0.0034(5) 0.0028(5)
    C4 0.0344(8) 0.0180(7) 0.0354(8) 0.0037(5) -0.0021(7) -0.0016(6)
    O4 0.0275(5) 0.0295(6) 0.0405(6) 0.0043(4) -0.0062(4) 0.0022(5)
_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
    Ni1 N1 . 1.9643(11) yes
    Ni1 N1 4_565 1.9643(11) yes
    Ni1 O3 . 2.1390(11) yes
    Ni1 O3 4_565 2.1390(11) yes
    Ni1 O2 4_565 2.1423(12) yes
    Ni1 O2 . 2.1423(12) yes
    Na1 O4 2_575 2.3205(12) yes
    Na1 O1 7_576 2.3899(13) yes
    Na1 O4 . 2.4077(13) yes
    Na1 O2 6 2.4159(12) yes
    Na1 O1 6 2.5962(13) yes
    Na1 O3 . 2.7649(13) yes
    Na1 C1 6 2.8249(15) no
    Na1 Na1 2_575 3.5900(12) no
    Na1 Na1 4_565 3.6096(13) no
    O3 C7 . 1.2654(17) no
    N1 C2 . 1.3313(18) no
    N1 C6 . 1.3333(19) no
    O1 C1 . 1.2447(18) no
    O1 Na1 7_675 2.3899(13) no
    O1 Na1 6_655 2.5962(13) no
    C7 O4 . 1.2412(17) no
    C7 C6 4_565 1.517(2) no
    C2 C3 . 1.3830(19) no
    C2 C1 . 1.5166(18) no
    O2 C1 . 1.2664(17) no
    O2 Na1 6_655 2.4159(12) no
    C6 C5 . 1.384(2) no
    C6 C7 4_565 1.517(2) no
    C3 C4 . 1.394(2) no
    C3 H3 . 0.907(18) no
    C1 Na1 6_655 2.8249(15) no
    C5 C4 . 1.388(2) no
    C5 H1 . 0.95(2) no
    C4 H2 . 0.945(18) no
    O4 Na1 2_575 2.3205(12) 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
    N1 Ni1 N1 . 4_565 166.44(7) yes
    N1 Ni1 O3 . . 112.13(4) yes
    N1 Ni1 O3 4_565 . 78.10(4) yes
    N1 Ni1 O3 . 4_565 78.10(4) yes
    N1 Ni1 O3 4_565 4_565 112.13(4) yes
    O3 Ni1 O3 . 4_565 87.62(6) yes
    N1 Ni1 O2 . 4_565 92.98(4) yes
    N1 Ni1 O2 4_565 4_565 77.75(4) yes
    O3 Ni1 O2 . 4_565 154.63(4) yes
    O3 Ni1 O2 4_565 4_565 94.32(5) yes
    N1 Ni1 O2 . . 77.75(4) yes
    N1 Ni1 O2 4_565 . 92.98(4) yes
    O3 Ni1 O2 . . 94.32(5) yes
    O3 Ni1 O2 4_565 . 154.63(4) yes
    O2 Ni1 O2 4_565 . 94.59(7) yes
    O4 Na1 O1 2_575 7_576 95.01(4) yes
    O4 Na1 O4 2_575 . 79.55(4) yes
    O1 Na1 O4 7_576 . 106.37(4) yes
    O4 Na1 O2 2_575 6 92.90(4) yes
    O1 Na1 O2 7_576 6 115.45(5) yes
    O4 Na1 O2 . 6 138.02(5) yes
    O4 Na1 O1 2_575 6 139.47(5) yes
    O1 Na1 O1 7_576 6 84.38(4) yes
    O4 Na1 O1 . 6 139.52(5) yes
    O2 Na1 O1 6 6 52.56(4) yes
    O4 Na1 O3 2_575 . 129.95(4) yes
    O1 Na1 O3 7_576 . 98.18(4) yes
    O4 Na1 O3 . . 50.41(3) yes
    O2 Na1 O3 6 . 123.09(4) yes
    O1 Na1 O3 6 . 89.92(4) yes
    O4 Na1 C1 2_575 6 117.69(5) no
    O1 Na1 C1 7_576 6 101.69(4) no
    O4 Na1 C1 . 6 145.55(5) no
    O2 Na1 C1 6 6 26.52(4) no
    O1 Na1 C1 6 6 26.11(4) no
    O3 Na1 C1 . 6 106.44(4) no
    O4 Na1 Na1 2_575 2_575 41.52(3) no
    O1 Na1 Na1 7_576 2_575 95.18(3) no
    O4 Na1 Na1 . 2_575 39.70(3) no
    O2 Na1 Na1 6 2_575 128.48(3) no
    O1 Na1 Na1 6 2_575 178.93(4) no
    O3 Na1 Na1 . 2_575 89.17(3) no
    C1 Na1 Na1 6 2_575 154.91(4) no
    O4 Na1 Na1 2_575 4_565 135.93(4) no
    O1 Na1 Na1 7_576 4_565 45.93(3) no
    O4 Na1 Na1 . 4_565 124.61(3) no
    O2 Na1 Na1 6 4_565 89.19(3) no
    O1 Na1 Na1 6 4_565 41.41(3) no
    O3 Na1 Na1 . 4_565 82.81(3) no
    C1 Na1 Na1 6 4_565 65.17(3) no
    Na1 Na1 Na1 2_575 4_565 137.859(19) no
    C7 O3 Ni1 . . 113.58(9) no
    C7 O3 Na1 . . 79.69(8) no
    Ni1 O3 Na1 . . 141.93(5) no
    C2 N1 C6 . . 121.73(12) no
    C2 N1 Ni1 . . 119.06(10) no
    C6 N1 Ni1 . . 118.75(10) no
    C1 O1 Na1 . 7_675 150.64(10) no
    C1 O1 Na1 . 6_655 87.26(9) no
    Na1 O1 Na1 7_675 6_655 92.67(4) no
    O4 C7 O3 . . 125.29(14) no
    O4 C7 C6 . 4_565 118.51(13) no
    O3 C7 C6 . 4_565 116.10(12) no
    N1 C2 C3 . . 120.83(13) no
    N1 C2 C1 . . 112.70(12) no
    C3 C2 C1 . . 126.44(13) no
    C1 O2 Ni1 . . 114.26(9) no
    C1 O2 Na1 . 6_655 95.06(9) no
    Ni1 O2 Na1 . 6_655 150.57(5) no
    N1 C6 C5 . . 120.93(14) no
    N1 C6 C7 . 4_565 112.05(12) no
    C5 C6 C7 . 4_565 126.90(14) no
    C2 C3 C4 . . 118.14(14) no
    C2 C3 H3 . . 118.7(11) no
    C4 C3 H3 . . 123.0(11) no
    O1 C1 O2 . . 124.76(13) no
    O1 C1 C2 . . 119.86(13) no
    O2 C1 C2 . . 115.38(13) no
    O1 C1 Na1 . 6_655 66.63(8) no
    O2 C1 Na1 . 6_655 58.41(7) no
    C2 C1 Na1 . 6_655 171.84(10) no
    C6 C5 C4 . . 118.07(14) no
    C6 C5 H1 . . 120.8(11) no
    C4 C5 H1 . . 121.1(11) no
    C5 C4 C3 . . 120.25(14) no
    C5 C4 H2 . . 121.2(11) no
    C3 C4 H2 . . 118.6(11) no
    C7 O4 Na1 . 2_575 146.45(10) no
    C7 O4 Na1 . . 96.30(9) no
    Na1 O4 Na1 2_575 . 98.78(4) no
data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2005-12-05
_journal_date_accepted     2005-12-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      2
_journal_page_first     m213
_journal_page_last     m215
_journal_paper_category     EM
_journal_coeditor_code     SG6047
_publ_contact_author_name     'Professor Yin, Ye-Gao'
_publ_contact_author_address
;
Department of Chemistry
Shantou University
Shantou
Guangdong 515063
People's Republic of China
;
_publ_contact_author_email     ygyin@stu.edu.cn
_publ_contact_author_fax     '+86 754 2510505'
_publ_contact_author_phone     '+86 754 2903154'
_publ_section_title
;
Poly[bis(μ₂-pyridyl-2,6-dicarboxylato)nickel(II)disodium(I)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Xiang, Jing'
;
Department of Chemistry
Shantou University,Shantou
Guangdong 515063
People's Republic of China
;
    'Yin, Ye-Gao'
;
Department of Chemistry
Shantou University,Shantou
Guangdong 515063
People's Republic of China
;
    'Huang, Xiao-Chun'
;
Department of Chemistry
Shantou University,Shantou
Guangdong 515063
People's Republic of China
;
