#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202630.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_2202630
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m476
_journal_page_last  m477
_publ_section_title
;
Diaquabis(4,5-diazafluoren-9-one-\k^2^N,N')zinc(II) dinitrate
;
loop_
_publ_author_name
  'Zhang, Rong Lan'
  'Zhao, Jian She'
  'Shi, Qi Zhen'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C22 H16 N4 O4 Zn 2+, 2N1 O3 1-'
_chemical_formula_sum  'C22 H16 N6 O10 Zn'
_chemical_formula_iupac  '[Zn (C11 H6 N2 O)2 (H2 O)2] (N O3)2'
_chemical_formula_weight  589.78
_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  6.989(2)
_cell_length_b  8.283(3)
_cell_length_c  10.222(3)
_cell_angle_alpha  94.909(4)
_cell_angle_beta  91.394(4)
_cell_angle_gamma  99.860(4)
_cell_volume  580.4(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.69
_diffrn_ambient_temperature  298(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
  Zn1 0.5000 0.5000 0.5000 0.0457(2) Uani d S 1 . . Zn
  O1 0.3247(4) 0.7199(3) -0.0513(2) 0.0630(10)
  Uani d . 1 . . O
  O2 0.0408(4) 0.3804(3) 0.7268(3) 0.0660(10)
  Uani d . 1 . . O
  O3 -0.0632(4) 0.1360(4) 0.7704(3) 0.0880(10)
  Uani d . 1 . . O
  O4 -0.0975(4) 0.2023(4) 0.5738(3) 0.0840(10)
  Uani d . 1 . . O
  O1w 0.2504(4) 0.5767(4) 0.5646(3) 0.0540(10)
  Uani d . 1 . . O
  N1 0.3430(4) 0.3900(3) 0.3051(2) 0.0420(10)
  Uani d . 1 . . N
  N2 0.5607(4) 0.7182(3) 0.3891(2) 0.0380(10)
  Uani d . 1 . . N
  N3 -0.0409(4) 0.2381(4) 0.6893(3) 0.0500(10)
  Uani d . 1 . . N
  C1 0.2327(5) 0.2530(5) 0.2529(4) 0.0590(10)
  Uani d . 1 . . C
  C2 0.1519(5) 0.2336(5) 0.1239(4) 0.0590(10)
  Uani d . 1 . . C
  C3 0.1838(5) 0.3646(5) 0.0461(3) 0.0510(10)
  Uani d . 1 . . C
  C4 0.2976(5) 0.5080(4) 0.1002(3) 0.0390(10)
  Uani d . 1 . . C
  C5 0.3703(4) 0.5115(4) 0.2281(3) 0.0370(10)
  Uani d . 1 . . C
  C6 0.3604(5) 0.6745(4) 0.0542(3) 0.0440(10)
  Uani d . 1 . . C
  C7 0.4790(4) 0.6760(4) 0.2698(3) 0.0360(10)
  Uani d . 1 . . C
  C8 0.4755(5) 0.7760(4) 0.1684(3) 0.0400(10)
  Uani d . 1 . . C
  C9 0.5667(5) 0.9356(5) 0.1903(3) 0.0540(10)
  Uani d . 1 . . C
  C10 0.6543(5) 0.9853(5) 0.3144(4) 0.0540(10)
  Uani d . 1 . . C
  C11 0.6497(5) 0.8769(4) 0.4093(3) 0.0460(10)
  Uani d . 1 . . C
  H1w1 0.187(6) 0.516(5) 0.613(4) 0.07(2) Uiso d . 1 . . H
  H1w2 0.194(5) 0.628(4) 0.520(3) 0.050(10)
  Uiso d . 1 . . H
  H1 0.2071 0.1647 0.3041 0.070 Uiso calc R 1 . . H
  H2 0.0775 0.1337 0.0909 0.071 Uiso calc R 1 . . H
  H3 0.1303 0.3556 -0.0390 0.061 Uiso calc R 1 . . H
  H9 0.5703 1.0079 0.1253 0.065 Uiso calc R 1 . . H
  H10 0.7169 1.0936 0.3334 0.065 Uiso calc R 1 . . H
  H11 0.7105 0.9143 0.4909 0.056 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
  Zn1 0.0509(4) 0.0449(4) 0.0414(4) 0.0049(3) -0.0058(3) 0.0127(3)
  O1 0.083(2) 0.063(2) 0.0420(10)
  0.006(2) -0.0110(10)
  0.0190(10)
  O2 0.081(2) 0.053(2) 0.059(2) -0.002(2) 0.0100(10)
  0.002(2)
  O3 0.086(2) 0.070(2) 0.111(2) 0.006(2) 0.009(2) 0.044(2)
  O4 0.097(2) 0.081(2) 0.072(2) 0.028(2) -0.039(2) -0.015(2)
  O1w 0.053(2) 0.056(2) 0.057(2) 0.011(2) 0.0050(10)
  0.022(2)
  N1 0.048(2) 0.040(2) 0.038(2) 0.003(2) -0.0070(10)
  0.0090(10)
  N2 0.036(2) 0.039(2) 0.039(2) 0.0050(10)
  -0.002(2) 0.0020(10)
  N3 0.043(2) 0.048(2) 0.061(2) 0.012(2) 0.002(2) 0.006(2)
  C1 0.063(3) 0.042(2) 0.066(3) -0.007(2) -0.006(2) 0.016(2)
  C2 0.061(2) 0.052(3) 0.058(2) -0.007(2) -0.015(2) 0.007(2)
  C3 0.049(2) 0.059(3) 0.042(2) 0.007(2) -0.008(2) 0.003(2)
  C4 0.038(2) 0.042(2) 0.035(2) 0.007(2) -0.0040(10)
  0.004(2)
  C5 0.036(2) 0.036(2) 0.037(2) 0.006(2) -0.0030(10)
  0.003(2)
  C6 0.049(2) 0.047(2) 0.038(2) 0.013(2) 0.001(2) 0.007(2)
  C7 0.034(2) 0.036(2) 0.040(2) 0.009(2) 0.0020(10)
  0.006(2)
  C8 0.043(2) 0.037(2) 0.039(2) 0.007(2) 0.001(2) 0.008(2)
  C9 0.072(3) 0.041(2) 0.052(2) 0.008(2) 0.002(2) 0.018(2)
  C10 0.065(2) 0.036(2) 0.058(2) -0.001(2) -0.001(2) 0.005(2)
  C11 0.047(2) 0.042(2) 0.048(2) 0.004(2) -0.003(2) 0.000(2)
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 O1w . 2.061(3) yes
  Zn1 O1w 2_666 2.061(3) no
  Zn1 N1 . 2.290(3) yes
  Zn1 N1 2_666 2.290(3) no
  Zn1 N2 . 2.201(3) yes
  Zn1 N2 2_666 2.201(3) no
  O1 C6 . 1.206(3) no
  O2 N3 . 1.242(4) no
  O3 N3 . 1.228(4) no
  O4 N3 . 1.231(4) no
  N1 C1 . 1.320(4) no
  N1 C5 . 1.321(4) no
  N2 C7 . 1.327(4) no
  N2 C11 . 1.351(4) no
  C1 C2 . 1.407(5) no
  C2 C3 . 1.390(5) no
  C3 C4 . 1.376(4) no
  C4 C5 . 1.387(4) no
  C4 C6 . 1.493(5) no
  C5 C7 . 1.465(4) no
  C6 C8 . 1.508(5) no
  C7 C8 . 1.383(4) no
  C8 C9 . 1.363(4) no
  C9 C10 . 1.393(5) no
  C10 C11 . 1.375(4) no
  O1w H1w1 . 0.82(4) no
  O1w H1w2 . 0.79(3) no
  C1 H1 . 0.93 no
  C2 H2 . 0.93 no
  C3 H3 . 0.93 no
  C9 H9 . 0.93 no
  C10 H10 . 0.93 no
  C11 H11 . 0.93 no