#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008858.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_2008858
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1213
_journal_page_last  1215
_publ_section_title
;
Aqua[9-(1,8-diazafluoren-9-ylidene)amino-1,8-diazafluorenato]hydroxo(urea)-
zinc(II) urea solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Komen, Raymond P.'
  'Miskelly, Gordon M.'
  'Oliver, Allen'
  'Rickard, Clifton E. F.'
_chemical_formula_moiety  'C23 H19 N7 O3 Zn, C1 H4 N2 O1'
_chemical_formula_sum  'C24 H23 N9 O4 Zn'
_chemical_formula_iupac
  '[Zn (C22 H12 N5) (O1 H1) (C1 H4 N2 O1) (H2 O1)], C1 H4 N2 O1'
_chemical_formula_weight  566.88
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.8637(3)
_cell_length_b  16.0133(5)
_cell_length_c  17.9513(6)
_cell_angle_alpha  90.00
_cell_angle_beta  101.3580(10)
_cell_angle_gamma  90.00
_cell_volume  2216.23(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.687
_diffrn_ambient_temperature  203(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 0.24755(6) 0.07960(3) 0.76330(3) 0.0281(2) Uani d . 1 . . Zn
  O1 0.4253(4) 0.1070(2) 0.85938(19) 0.0369(8) Uani d . 1 . . O
  H1A 0.4985 0.0691 0.8679 0.044 Uiso calc R 1 . . H
  O2 0.0492(4) 0.0766(2) 0.8302(2) 0.0339(8) Uani d D 1 . . O
  H2A 0.050(7) 0.062(3) 0.8751(16) 0.041 Uiso d D 1 . . H
  H2B -0.044(4) 0.060(3) 0.805(3) 0.041 Uiso d D 1 . . H
  O3 0.4433(5) 0.0861(2) 0.6892(2) 0.0440(9) Uani d . 1 . . O
  N1 0.2664(5) -0.0548(2) 0.7603(2) 0.0287(9) Uani d . 1 . . N
  N2 0.0530(5) 0.0524(2) 0.6598(2) 0.0255(8) Uani d . 1 . . N
  N3 0.1801(5) 0.2037(2) 0.7240(2) 0.0277(8) Uani d . 1 . . N
  N4 -0.1883(5) -0.0669(2) 0.5316(2) 0.0276(8) Uani d . 1 . . N
  N5 -0.2473(5) 0.0972(2) 0.5094(2) 0.0289(9) Uani d . 1 . . N
  C1 0.3632(6) -0.1134(3) 0.8038(3) 0.0328(11) Uani d . 1 . . C
  H1B 0.4460 -0.0960 0.8461 0.039 Uiso calc R 1 . . H
  C2 0.3444(6) -0.1989(3) 0.7878(3) 0.0349(11) Uani d . 1 . . C
  H2C 0.4164 -0.2373 0.8186 0.042 Uiso calc R 1 . . H
  C3 0.2199(6) -0.2277(3) 0.7266(3) 0.0335(11) Uani d . 1 . . C
  H3B 0.2054 -0.2851 0.7161 0.040 Uiso calc R 1 . . H
  C4 0.1183(6) -0.1681(3) 0.6820(3) 0.0276(10) Uani d . 1 . . C
  C5 -0.0193(6) -0.1695(3) 0.6138(3) 0.0283(10) Uani d . 1 . . C
  C6 -0.1050(6) -0.2341(3) 0.5700(3) 0.0321(11) Uani d . 1 . . C
  H6A -0.0790 -0.2902 0.5829 0.039 Uiso calc R 1 . . H
  C7 -0.2304(6) -0.2136(3) 0.5064(3) 0.0334(11) Uani d . 1 . . C
  H7A -0.2895 -0.2561 0.4757 0.040 Uiso calc R 1 . . H
  C8 -0.2687(6) -0.1300(3) 0.4881(3) 0.0306(10) Uani d . 1 . . C
  H8A -0.3523 -0.1173 0.4445 0.037 Uiso calc R 1 . . H
  C9 -0.0669(6) -0.0856(3) 0.5935(3) 0.0257(9) Uani d . 1 . . C
  C10 0.0361(5) -0.0291(3) 0.6479(2) 0.0256(9) Uani d . 1 . . C
  C11 0.1478(6) -0.0833(3) 0.7008(3) 0.0274(10) Uani d . 1 . . C
  C12 0.2387(6) 0.2808(3) 0.7449(3) 0.0310(10) Uani d . 1 . . C
  H12A 0.3263 0.2860 0.7886 0.037 Uiso calc R 1 . . H
  C13 0.1784(6) 0.3523(3) 0.7063(3) 0.0357(11) Uani d . 1 . . C
  H13A 0.2257 0.4044 0.7235 0.043 Uiso calc R 1 . . H
  C14 0.0459(6) 0.3479(3) 0.6411(3) 0.0325(11) Uani d . 1 . . C
  H14A 0.0033 0.3961 0.6138 0.039 Uiso calc R 1 . . H
  C15 -0.0188(6) 0.2695(3) 0.6188(3) 0.0284(10) Uani d . 1 . . C
  C16 -0.1501(6) 0.2351(3) 0.5561(3) 0.0279(10) Uani d . 1 . . C
  C17 -0.2646(6) 0.2735(3) 0.4976(3) 0.0327(11) Uani d . 1 . . C
  H17A -0.2702 0.3320 0.4932 0.039 Uiso calc R 1 . . H
  C18 -0.3716(6) 0.2220(3) 0.4453(3) 0.0365(11) Uani d . 1 . . C
  H18A -0.4532 0.2459 0.4058 0.044 Uiso calc R 1 . . H
  C19 -0.3576(6) 0.1361(3) 0.4518(3) 0.0324(10) Uani d . 1 . . C
  H19A -0.4274 0.1030 0.4146 0.039 Uiso calc R 1 . . H
  C20 -0.1452(5) 0.1472(3) 0.5611(2) 0.0264(9) Uani d . 1 . . C
  C21 -0.0165(5) 0.1217(3) 0.6274(3) 0.0266(9) Uani d . 1 . . C
  C22 0.0550(5) 0.1996(3) 0.6613(3) 0.0254(9) Uani d . 1 . . C
  N6 0.6816(5) 0.0594(2) 0.7677(2) 0.0267(8) Uani d . 1 . . N
  H6B 0.7826 0.0353 0.7789 0.032 Uiso calc R 1 . . H
  H6C 0.6445 0.0893 0.8017 0.032 Uiso calc R 1 . . H
  N7 0.6391(5) 0.0102(3) 0.6555(2) 0.0396(10) Uani d . 1 . . N
  H7B 0.7397 -0.0143 0.6657 0.047 Uiso calc R 1 . . H
  H7C 0.5736 0.0051 0.6107 0.047 Uiso calc R 1 . . H
  C23 0.5906(5) 0.0512(2) 0.7034(2) 0.0182(8) Uani d . 1 . . C
  O4 0.7174(6) 0.0025(3) 0.9221(2) 0.0580(11) Uani d . 1 . . O
  N8 0.8083(7) 0.0116(3) 1.0422(3) 0.0599(16) Uani d . 1 . . N
  H8B 0.8085 -0.0067 1.0879 0.072 Uiso calc R 1 . . H
  H8C 0.8670 0.0562 1.0358 0.072 Uiso calc R 1 . . H
  N9 0.6438(7) -0.0881(3) 0.9983(3) 0.0499(13) Uani d . 1 . . N
  H9A 0.6461 -0.1052 1.0445 0.060 Uiso calc R 1 . . H
  H9B 0.5839 -0.1153 0.9601 0.060 Uiso calc R 1 . . H
  C24 0.7254(6) -0.0252(3) 0.9871(2) 0.0291(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
  Zn 0.0213(3) 0.0296(3) 0.0279(3) 0.0009(2) -0.0082(2) -0.0015(2)
  O1 0.0249(17) 0.0387(18) 0.039(2) 0.0029(14) -0.0128(14) -0.0055(15)
  O2 0.0256(17) 0.042(2) 0.0313(19) -0.0017(14) -0.0017(15) 0.0002(15)
  O3 0.0282(19) 0.066(2) 0.034(2) 0.0117(17) -0.0032(15) 0.0110(17)
  N1 0.0220(19) 0.0283(19) 0.032(2) 0.0031(15) -0.0047(16) 0.0005(16)
  N2 0.0197(18) 0.0278(19) 0.0252(19) 0.0012(15) -0.0045(15) -0.0008(15)
  N3 0.0202(19) 0.0291(19) 0.031(2) 0.0016(15) -0.0017(16) -0.0023(16)
  N4 0.0222(19) 0.032(2) 0.025(2) -0.0021(15) -0.0023(16) -0.0028(16)
  N5 0.0202(19) 0.033(2) 0.029(2) 0.0002(16) -0.0050(16) 0.0007(16)
  C1 0.022(2) 0.040(3) 0.032(3) 0.003(2) -0.0065(19) 0.003(2)
  C2 0.028(2) 0.036(3) 0.039(3) 0.006(2) 0.000(2) 0.008(2)
  C3 0.033(3) 0.026(2) 0.042(3) 0.001(2) 0.008(2) 0.002(2)
  C4 0.026(2) 0.026(2) 0.029(2) 0.0006(18) 0.0005(19) 0.0012(18)
  C5 0.023(2) 0.032(2) 0.029(2) -0.0001(18) 0.0018(19) -0.0001(19)
  C6 0.026(2) 0.031(2) 0.038(3) -0.0013(19) 0.004(2) -0.002(2)
  C7 0.026(2) 0.036(3) 0.036(3) -0.008(2) 0.000(2) -0.008(2)
  C8 0.023(2) 0.037(3) 0.030(2) -0.0011(19) -0.0006(19) -0.003(2)
  C9 0.019(2) 0.030(2) 0.026(2) -0.0001(17) 0.0000(18) -0.0027(18)
  C10 0.021(2) 0.027(2) 0.027(2) 0.0024(17) -0.0024(18) -0.0034(18)
  C11 0.021(2) 0.030(2) 0.028(2) 0.0022(18) -0.0014(19) 0.0007(18)
  C12 0.021(2) 0.034(3) 0.035(3) -0.0034(18) -0.0035(19) -0.006(2)
  C13 0.032(3) 0.030(2) 0.041(3) -0.007(2) -0.001(2) -0.007(2)
  C14 0.025(2) 0.030(2) 0.040(3) 0.0033(19) -0.002(2) 0.001(2)
  C15 0.021(2) 0.030(2) 0.032(2) 0.0043(18) -0.0003(19) 0.0011(19)
  C16 0.023(2) 0.030(2) 0.029(2) 0.0026(18) -0.0002(19) 0.0023(19)
  C17 0.028(2) 0.032(2) 0.035(3) 0.0062(19) -0.002(2) 0.002(2)
  C18 0.023(2) 0.044(3) 0.037(3) 0.006(2) -0.007(2) 0.004(2)
  C19 0.019(2) 0.043(3) 0.030(2) 0.002(2) -0.0062(18) 0.001(2)
  C20 0.018(2) 0.031(2) 0.027(2) 0.0006(18) -0.0036(18) 0.0003(18)
  C21 0.019(2) 0.029(2) 0.029(2) 0.0006(17) -0.0033(18) -0.0005(18)
  C22 0.016(2) 0.029(2) 0.028(2) 0.0032(17) -0.0011(18) 0.0001(18)
  N6 0.0138(17) 0.039(2) 0.023(2) 0.0079(15) -0.0076(15) -0.0017(15)
  N7 0.023(2) 0.059(3) 0.033(2) 0.0090(19) -0.0034(18) -0.013(2)
  C23 0.0090(18) 0.0200(19) 0.023(2) 0.0004(15) -0.0037(16) 0.0041(16)
  O4 0.058(3) 0.066(3) 0.045(2) 0.016(2) -0.003(2) 0.009(2)
  N8 0.081(4) 0.048(3) 0.036(3) -0.031(3) -0.026(3) 0.010(2)
  N9 0.069(3) 0.047(3) 0.027(2) -0.019(2) -0.008(2) -0.0072(19)
  C24 0.032(2) 0.029(2) 0.020(2) 0.005(2) -0.0089(19) 0.0033(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
  Zn O1 . 2.043(3) y
  Zn N3 . 2.140(4) y
  Zn O2 . 2.148(4) y
  Zn N1 . 2.158(4) y
  Zn N2 . 2.205(4) y
  Zn O3 . 2.226(4) y
  O3 C23 . 1.266(5) y
  N1 C11 . 1.351(6) ?
  N1 C1 . 1.355(6) ?
  N2 C21 . 1.320(6) y
  N2 C10 . 1.325(6) y
  N3 C22 . 1.343(6) ?
  N3 C12 . 1.345(6) ?
  N4 C9 . 1.348(6) ?
  N4 C8 . 1.355(6) ?
  N5 C20 . 1.362(6) ?
  N5 C19 . 1.363(6) ?
  C1 C2 . 1.401(7) ?
  C2 C3 . 1.398(7) ?
  C3 C4 . 1.393(6) ?
  C4 C11 . 1.409(6) ?
  C4 C5 . 1.465(6) ?
  C5 C6 . 1.390(6) ?
  C5 C9 . 1.424(6) ?
  C6 C7 . 1.392(7) ?
  C7 C8 . 1.396(7) ?
  C9 C10 . 1.455(6) ?
  C10 C11 . 1.449(6) ?
  C12 C13 . 1.374(7) ?
  C13 C14 . 1.407(7) ?
  C14 C15 . 1.384(7) ?
  C15 C22 . 1.413(6) ?
  C15 C16 . 1.476(6) ?
  C16 C17 . 1.385(6) ?
  C16 C20 . 1.411(6) ?
  C17 C18 . 1.399(7) ?
  C18 C19 . 1.384(7) ?
  C20 C21 . 1.461(6) ?
  C21 C22 . 1.451(6) ?
  N6 C23 . 1.240(5) ?
  N7 C23 . 1.201(6) ?
  O4 C24 . 1.239(6) ?
  N8 C24 . 1.224(6) ?
  N9 C24 . 1.230(6) ?