#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008264
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  308
_journal_page_last  310
_publ_section_title
;
(Acetato-O,O')(acetato-O)(2,9-dimethyl-1,10-phenanthroline-N,N')zinc(II)
;
loop_
_publ_author_name
  'Harvey, Miguel'
  'Baggio, Sergio'
  'Baggio, Ricardo'
  "Mombr\'u, Alvaro W."
_chemical_formula_moiety  'Zn 2+, C14H12N2, (C2H3O2 1-)2'
_chemical_formula_sum  'C18 H18 N2 O4 Zn'
_chemical_formula_iupac  '[Zn (C2 H3 O2)2 (C14 H12 N2)]'
_chemical_formula_weight  391.71
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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  14.618(3)
_cell_length_b  9.323(2)
_cell_length_c  25.766(5)
_cell_angle_alpha  90.00
_cell_angle_beta  99.31(3)
_cell_angle_gamma  90.00
_cell_volume  3465.2(12)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.502
_diffrn_ambient_temperature  293(2)
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
  Zn 0.84802(2) -0.00659(3) 0.627333(14) 0.04966(14) Uani d . 1 . . Zn
  N1 0.85541(17) 0.2033(3) 0.65464(10) 0.0481(6) Uani d . 1 . . N
  N2 0.86394(16) 0.0996(2) 0.55738(10) 0.0458(6) Uani d . 1 . . N
  C1 0.8538(2) 0.2514(4) 0.70323(14) 0.0574(8) Uani d . 1 . . C
  C2 0.8522(3) 0.3998(4) 0.71389(17) 0.0683(10) Uani d . 1 . . C
  H2B 0.844(2) 0.431(4) 0.7459(14) 0.056(10) Uiso d . 1 . . H
  C3 0.8525(3) 0.4955(4) 0.67476(16) 0.0666(9) Uani d . 1 . . C
  H3B 0.852(2) 0.591(4) 0.6811(12) 0.050(9) Uiso d . 1 . . H
  C4 0.8556(2) 0.4488(4) 0.62368(14) 0.0556(8) Uani d . 1 . . C
  C5 0.8599(3) 0.5431(4) 0.57993(17) 0.0669(10) Uani d . 1 . . C
  H5B 0.859(2) 0.634(4) 0.5865(14) 0.063(10) Uiso d . 1 . . H
  C6 0.8650(3) 0.4919(4) 0.53197(16) 0.0638(9) Uani d . 1 . . C
  H6B 0.868(2) 0.549(4) 0.5012(15) 0.072(11) Uiso d . 1 . . H
  C7 0.8667(2) 0.3410(3) 0.52215(13) 0.0526(8) Uani d . 1 . . C
  C8 0.8728(3) 0.2806(4) 0.47299(15) 0.0611(9) Uani d . 1 . . C
  H8B 0.869(3) 0.342(4) 0.4484(16) 0.081(13) Uiso d . 1 . . H
  C9 0.8752(3) 0.1354(4) 0.46725(15) 0.0608(9) Uani d . 1 . . C
  H9B 0.882(2) 0.095(4) 0.4367(14) 0.065(11) Uiso d . 1 . . H
  C10 0.8701(2) 0.0469(4) 0.51063(14) 0.0523(7) Uani d . 1 . . C
  C11 0.86264(19) 0.2458(3) 0.56397(12) 0.0452(7) Uani d . 1 . . C
  C12 0.85746(19) 0.3006(3) 0.61539(12) 0.0452(7) Uani d . 1 . . C
  C13 0.8540(4) 0.1434(5) 0.74623(17) 0.0818(13) Uani d D 1 . . C
  H13A 0.836(3) 0.060(4) 0.7337(17) 0.112(18) Uiso d D 1 . . H
  H13B 0.817(3) 0.170(4) 0.7702(15) 0.100(16) Uiso d D 1 . . H
  H13C 0.912(2) 0.141(7) 0.765(2) 0.21(4) Uiso d D 1 . . H
  C14 0.8730(3) -0.1142(4) 0.50568(18) 0.0679(10) Uani d D 1 . . C
  H14A 0.919(2) -0.152(5) 0.5295(15) 0.121(19) Uiso d D 1 . . H
  H14B 0.887(3) -0.129(6) 0.4742(12) 0.14(2) Uiso d D 1 . . H
  H14C 0.821(2) -0.151(5) 0.5104(16) 0.106(18) Uiso d D 1 . . H
  C1A 1.0118(3) -0.1315(4) 0.66046(15) 0.0624(9) Uani d . 1 . . C
  C2A 1.0805(4) -0.2364(6) 0.6885(3) 0.0980(16) Uani d D 1 . . C
  H2AA 1.065(4) -0.328(4) 0.683(2) 0.19(3) Uiso d D 1 . . H
  H2AB 1.088(4) -0.218(7) 0.7235(13) 0.18(3) Uiso d D 1 . . H
  H2AC 1.137(2) -0.222(5) 0.6791(17) 0.110(19) Uiso d D 1 . . H
  O1A 0.92868(19) -0.1504(3) 0.66301(13) 0.0876(9) Uani d . 1 . . O
  O2A 1.0389(2) -0.0276(4) 0.63703(15) 0.1035(10) Uani d . 1 . . O
  C1B 0.6870(2) -0.1109(3) 0.62658(14) 0.0526(7) Uani d . 1 . . C
  C2B 0.5912(3) -0.1702(6) 0.6205(2) 0.0842(13) Uani d D 1 . . C
  H2BA 0.562(3) -0.146(5) 0.5893(12) 0.13(2) Uiso d D 1 . . H
  H2BB 0.560(3) -0.144(5) 0.6473(14) 0.14(2) Uiso d D 1 . . H
  H2BC 0.596(3) -0.271(3) 0.6237(15) 0.097(16) Uiso d D 1 . . H
  O1B 0.7197(2) -0.0503(5) 0.66641(16) 0.1206(13) Uani d . 1 . . O
  O2B 0.7303(2) -0.1188(4) 0.59094(12) 0.0949(10) Uani d . 1 . . O
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
  Zn 0.0550(2) 0.03762(19) 0.0548(2) -0.00290(16) 0.00410(15) 0.00579(16)
  N1 0.0510(14) 0.0420(12) 0.0504(15) -0.0003(11) 0.0059(11) 0.0039(11)
  N2 0.0446(13) 0.0406(12) 0.0504(15) -0.0025(10) 0.0026(11) 0.0029(11)
  C1 0.063(2) 0.0528(18) 0.056(2) -0.0049(15) 0.0087(16) 0.0024(15)
  C2 0.082(3) 0.065(2) 0.060(2) -0.0043(19) 0.016(2) -0.0118(19)
  C3 0.086(3) 0.0422(18) 0.071(2) 0.0024(18) 0.0114(19) -0.0062(19)
  C4 0.061(2) 0.0401(14) 0.065(2) -0.0020(14) 0.0087(17) 0.0030(15)
  C5 0.086(3) 0.0354(16) 0.076(3) -0.0039(17) 0.005(2) 0.0089(17)
  C6 0.080(2) 0.0430(17) 0.067(2) -0.0037(16) 0.0080(18) 0.0147(18)
  C7 0.0513(17) 0.0494(17) 0.0551(19) -0.0057(14) 0.0029(14) 0.0110(15)
  C8 0.063(2) 0.064(2) 0.056(2) -0.0059(17) 0.0079(17) 0.0147(18)
  C9 0.060(2) 0.069(2) 0.054(2) -0.0032(17) 0.0126(16) -0.0023(19)
  C10 0.0476(17) 0.0533(16) 0.0557(19) -0.0008(14) 0.0073(14) 0.0006(15)
  C11 0.0404(15) 0.0393(14) 0.0543(18) -0.0031(11) 0.0029(13) 0.0052(13)
  C12 0.0421(15) 0.0396(14) 0.0526(17) -0.0015(12) 0.0036(13) 0.0035(13)
  C13 0.126(4) 0.067(3) 0.054(2) -0.013(3) 0.018(3) 0.005(2)
  C14 0.076(3) 0.053(2) 0.075(3) 0.0007(19) 0.015(2) -0.0100(19)
  C1A 0.062(2) 0.057(2) 0.066(2) 0.0012(17) 0.0037(17) -0.0082(17)
  C2A 0.076(3) 0.089(4) 0.123(5) 0.028(3) -0.004(3) -0.001(3)
  O1A 0.0617(16) 0.0619(15) 0.134(3) 0.0025(13) -0.0004(16) 0.0294(16)
  O2A 0.094(2) 0.113(3) 0.106(3) 0.0036(19) 0.0238(19) 0.025(2)
  C1B 0.0510(17) 0.0521(17) 0.0530(19) -0.0031(14) 0.0030(15) 0.0010(15)
  C2B 0.061(2) 0.105(4) 0.084(3) -0.023(2) 0.003(2) 0.013(3)
  O1B 0.087(2) 0.157(3) 0.121(3) -0.037(2) 0.026(2) -0.060(3)
  O2B 0.0787(19) 0.135(3) 0.0725(18) -0.0290(19) 0.0154(16) 0.0066(19)
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
  Zn O1A . 1.919(3) y
  Zn N1 . 2.076(2) y
  Zn O2B . 2.101(3) y
  Zn N2 . 2.102(3) y
  Zn O1B . 2.304(4) y
  Zn C1B . 2.545(3) n
  N1 C1 . 1.334(4) n
  N1 C12 . 1.363(4) n
  N2 C10 . 1.317(4) n
  N2 C11 . 1.374(4) n
  C1 C2 . 1.411(5) n
  C1 C13 . 1.497(5) n
  C2 C3 . 1.347(6) n
  C2 H2B . 0.90(3) n
  C3 C4 . 1.394(5) n
  C3 H3B . 0.91(3) n
  C4 C12 . 1.399(4) n
  C4 C5 . 1.439(5) n
  C5 C6 . 1.338(6) n
  C5 H5B . 0.87(4) n
  C6 C7 . 1.430(5) n
  C6 H6B . 0.97(4) n
  C7 C8 . 1.402(5) n
  C7 C11 . 1.405(4) n
  C8 C9 . 1.363(5) n
  C8 H8B . 0.85(4) n
  C9 C10 . 1.401(5) n
  C9 H9B . 0.89(4) n
  C10 C14 . 1.508(5) n
  C11 C12 . 1.433(4) n
  C13 H13A . 0.86(3) n
  C13 H13B . 0.92(3) n
  C13 H13C . 0.91(3) n
  C14 H14A . 0.90(3) n
  C14 H14B . 0.88(3) n
  C14 H14C . 0.86(3) n
  C1A O2A . 1.240(5) y
  C1A O1A . 1.240(4) y
  C1A C2A . 1.500(6) n
  C2A H2AA . 0.89(3) n
  C2A H2AB . 0.91(3) n
  C2A H2AC . 0.90(3) n
  C1B O2B . 1.199(4) y
  C1B O1B . 1.201(4) y
  C1B C2B . 1.489(5) n
  C2B H2BA . 0.87(3) n
  C2B H2BB . 0.92(3) n
  C2B H2BC . 0.94(3) n