data_2200110
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m145
_journal_page_last  m147
_publ_section_title
;
Tetrakis(2,4-pyridinedicarboxylato)tetrazinc(II) octahydrate
;
loop_
_publ_author_name
  'Liang, Yucang'
  'Hong, Maochun'
  'Cao, Rong'
_chemical_name_common  'C28 H28 N4 O24 Zn4'
_chemical_formula_moiety  'C28 H28 N4 O24 Zn4'
_chemical_formula_sum  'C28 H28 N4 O24 Zn4'
_chemical_formula_iupac  '[Zn4 (C7 H3 N1 O4)4 (H2 O1)8]'
_chemical_formula_weight  1066.02
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.0512(6)
_cell_length_b  7.3853(6)
_cell_length_c  18.4652(14)
_cell_angle_alpha  90.0220(10)
_cell_angle_beta  96.9850(10)
_cell_angle_gamma  115.6300(10)
_cell_volume  859.02(12)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.061
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0408
_refine_ls_wR_factor_obs  .1024
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
  Zn1  .27843(9)  .13833(7)  .05025(3)  .02636(18) Uani d . 1 . . Zn
  Zn2  .57964(9)  .79994(8)  .39562(3)  .02935(19) Uani d . 1 . . Zn
  N1  .2795(6)  .1124(5)  .16422(18)  .0219(8) Uani d . 1 . . N
  N2  .7047(6)  .9451(5)  .30478(19)  .0253(8) Uani d . 1 . . N
  O1  .7844(6)  .7231(6)  .45521(18)  .0416(9) Uani d D 1 . . O
  H1A  .785(12)  .716(11)  .5062(13)  .09(2) Uiso d D 1 . . H
  H1B  .799(10)  .614(6)  .435(3)  .057(18) Uiso d D 1 . . H
  O2  .3144(6)  .7370(5)  .44082(18)  .0395(9) Uani d D 1 . . O
  H2A  .211(9)  .601(4)  .439(4)  .08(2) Uiso d D 1 . . H
  H2B  .322(9)  .780(8)  .4903(14)  .052(17) Uiso d D 1 . . H
  O3  .5901(5)  .3039(5)  .04700(17)  .0307(7) Uani d D 1 . . O
  H3A  .627(11)  .272(11)  .002(2)  .08(2) Uiso d D 1 . . H
  H3B  .647(10)  .443(4)  .061(3)  .07(2) Uiso d D 1 . . H
  O4  .1629(5)  .3482(5)  .03985(17)  .0287(7) Uani d D 1 . . O
  H4A  .025(5)  .267(8)  .016(3)  .07(2) Uiso d D 1 . . H
  H4B  .184(10)  .440(8)  .079(2)  .07(2) Uiso d D 1 . . H
  O11  .2355(5)  -.1605(4)  .06091(16)  .0282(7) Uani d . 1 . . O
  O12  .1757(6)  -.3988(4)  .14164(17)  .0346(8) Uani d . 1 . . O
  O13  .4206(6)  .5477(5)  .32736(17)  .0371(8) Uani d . 1 . . O
  O14  .2449(7)  .3192(5)  .40287(18)  .0494(10) Uani d . 1 . . O
  O21  .6866(6) 1.1036(5)  .43001(17)  .0350(8) Uani d . 1 . . O
  O22  .8344(6) 1.4171(5)  .39177(19)  .0441(9) Uani d . 1 . . O
  O23  .8197(6)  .9530(5)  .05646(16)  .0339(8) Uani d . 1 . . O
  O24  .6767(7)  .6620(5)  .11002(18)  .0464(10) Uani d . 1 . . O
  C11  .2133(7)  -.2254(6)  .1247(2)  .0238(9) Uani d . 1 . . C
  C12  .2323(7)  -.0770(6)  .1846(2)  .0211(9) Uani d . 1 . . C
  C13  .2049(7)  -.1326(6)  .2554(2)  .0247(9) Uani d . 1 . . C
  H13A  .1729  -.2638  .2676  .030 Uiso calc R 1 . . H
  C14  .2260(7)  .0119(7)  .3079(2)  .0279(10) Uani d . 1 . . C
  H14A  .2024  -.0227  .3556  .033 Uiso calc R 1 . . H
  C15  .2826(7)  .2077(6)  .2887(2)  .0233(9) Uani d . 1 . . C
  C16  .3079(7)  .2515(6)  .2163(2)  .0226(9) Uani d . 1 . . C
  H16A  .3462  .3833  .2034  .027 Uiso calc R 1 . . H
  C17  .3199(7)  .3703(7)  .3452(2)  .0257(10) Uani d . 1 . . C
  C21  .7631(7) 1.2324(7)  .3825(2)  .0284(10) Uani d . 1 . . C
  C22  .7662(7) 1.1460(6)  .3084(2)  .0237(9) Uani d . 1 . . C
  C23  .8207(8) 1.2586(7)  .2488(2)  .0283(10) Uani d . 1 . . C
  H23A  .8600 1.3961  .2525  .034 Uiso calc R 1 . . H
  C24  .8167(7) 1.1657(6)  .1832(2)  .0259(10) Uani d . 1 . . C
  H24A  .8522 1.2398  .1421  .031 Uiso calc R 1 . . H
  C25  .7590(7)  .9604(6)  .1794(2)  .0219(9) Uani d . 1 . . C
  C26  .7034(7)  .8561(6)  .2419(2)  .0215(9) Uani d . 1 . . C
  H26A  .6637  .7184  .2398  .026 Uiso calc R 1 . . H
  C27  .7501(7)  .8464(7)  .1098(2)  .0254(10) Uani d . 1 . . C
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  .0400(3)  .0193(3)  .0189(3)  .0111(2)  .0082(2)  .0004(2)
  Zn2  .0468(4)  .0257(3)  .0198(3)  .0182(3)  .0104(2)  .0007(2)
  N1  .0238(19)  .0204(18)  .0225(19)  .0097(16)  .0071(15)  .0027(14)
  N2  .030(2)  .0221(19)  .0244(19)  .0116(16)  .0064(15)  -.0015(15)
  O1  .068(3)  .045(2)  .0269(19)  .039(2)  .0076(17)  -.0002(16)
  O2  .055(2)  .0274(19)  .0306(19)  .0087(18)  .0211(17)  -.0044(15)
  O3  .0380(19)  .0250(17)  .0269(18)  .0104(15)  .0099(14)  .0001(14)
  O4  .0324(19)  .0255(17)  .0287(17)  .0124(15)  .0063(14)  -.0036(14)
  O11  .043(2)  .0199(15)  .0228(16)  .0135(15)  .0102(14)  .0012(12)
  O12  .059(2)  .0181(17)  .0318(18)  .0193(16)  .0131(16)  .0024(13)
  O13  .061(2)  .0226(17)  .0258(17)  .0140(17)  .0159(16)  -.0021(13)
  O14  .073(3)  .039(2)  .0266(19)  .012(2)  .0233(18)  -.0019(16)
  O21  .051(2)  .0284(18)  .0263(17)  .0155(16)  .0140(15)  -.0031(14)
  O22  .069(3)  .0249(18)  .040(2)  .0176(18)  .0211(18)  -.0048(15)
  O23  .052(2)  .0257(17)  .0174(15)  .0099(16)  .0089(14)  .0002(13)
  O24  .078(3)  .0236(19)  .0313(19)  .0126(19)  .0226(18)  .0009(14)
  C11  .026(2)  .021(2)  .024(2)  .0103(19)  .0026(18)  -.0022(18)
  C12  .020(2)  .015(2)  .027(2)  .0068(17)  .0036(17)  .0016(16)
  C13  .029(2)  .020(2)  .027(2)  .0113(19)  .0070(18)  .0046(17)
  C14  .034(3)  .030(2)  .021(2)  .014(2)  .0059(19)  .0051(19)
  C15  .025(2)  .021(2)  .023(2)  .0094(19)  .0043(17)  .0012(17)
  C16  .028(2)  .020(2)  .021(2)  .0103(19)  .0077(17)  -.0007(17)
  C17  .031(3)  .028(2)  .020(2)  .014(2)  .0043(18)  -.0022(18)
  C21  .031(3)  .027(2)  .029(2)  .013(2)  .0076(19)  -.0027(19)
  C22  .024(2)  .022(2)  .028(2)  .0111(19)  .0070(18)  -.0014(18)
  C23  .035(3)  .020(2)  .031(3)  .011(2)  .010(2)  .0021(18)
  C24  .027(2)  .023(2)  .028(2)  .0085(19)  .0112(19)  .0062(18)
  C25  .022(2)  .023(2)  .019(2)  .0075(18)  .0036(16)  -.0025(17)
  C26  .026(2)  .021(2)  .019(2)  .0107(19)  .0075(17)  -.0005(17)
  C27  .031(3)  .023(2)  .021(2)  .011(2)  .0064(18)  .0002(18)
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 O3 . 2.009(3) yes
  Zn1 O23 2_665 2.020(3) yes
  Zn1 O4 . 2.039(3) yes
  Zn1 O11 . 2.107(3) yes
  Zn1 N1 . 2.113(3) yes
  Zn2 O1 . 1.985(4) yes
  Zn2 O2 . 2.010(4) yes
  Zn2 O13 . 2.040(3) yes
  Zn2 N2 . 2.070(4) yes
  Zn2 O21 . 2.103(3) yes
  N1 C16 . 1.340(5) ?
  N1 C12 . 1.355(5) ?
  N2 C26 . 1.331(5) ?
  N2 C22 . 1.353(6) ?
  O1 H1A .  .94(2) ?
  O1 H1B .  .94(2) ?
  O2 H2A .  .95(2) ?
  O2 H2B .  .95(2) ?
  O3 H3A .  .95(2) ?
  O3 H3B .  .95(2) ?
  O4 H4A .  .94(2) ?
  O4 H4B .  .94(2) ?
  O11 C11 . 1.274(5) ?
  O12 C11 . 1.239(5) ?
  O13 C17 . 1.258(5) ?
  O14 C17 . 1.233(5) ?
  O21 C21 . 1.280(6) ?
  O22 C21 . 1.236(5) ?
  O23 C27 . 1.270(5) ?
  O23 Zn1 2_665 2.020(3) ?
  O24 C27 . 1.230(5) ?
  C11 C12 . 1.510(6) ?
  C12 C13 . 1.380(6) ?
  C13 C14 . 1.389(6) ?
  C13 H13A .  .9300 ?
  C14 C15 . 1.383(6) ?
  C14 H14A .  .9300 ?
  C15 C16 . 1.389(6) ?
  C15 C17 . 1.504(6) ?
  C16 H16A .  .9300 ?
  C21 C22 . 1.517(6) ?
  C22 C23 . 1.369(6) ?
  C23 C24 . 1.384(6) ?
  C23 H23A .  .9300 ?
  C24 C25 . 1.389(6) ?
  C24 H24A .  .9300 ?
  C25 C26 . 1.389(6) ?
  C25 C27 . 1.517(6) ?
  C26 H26A .  .9300 ?