#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011370.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_2011370
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e376
_journal_page_last  e377
_publ_section_title
;
trans-Tetraaquabis(5-fluorouracil-1-acetato-O)zinc(II) tetrahydrate
;
loop_
_publ_author_name
  'Li, Chang-Zheng'
  'Wang, Liu-Fang'
  'Li, Yi-Zhi'
  "Xia, Chun-Gu"
  'Dai, Rong-Bin'
_chemical_formula_moiety  'C12 H16 F2 N4 O12 Zn, 4H2 O'
_chemical_formula_sum  'C12 H24 F2 N4 O16 Zn'
_chemical_formula_structural  '(Zn (C6 H4 F N2 O4)2 (H2 O)4) (H2 O)4'
_chemical_formula_iupac  '[Zn (C6 H4 F N2 O4)2 (H2 O)4], 4H2 O'
_chemical_formula_weight  583.72
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  8.571(2)
_cell_length_b  12.102(2)
_cell_length_c  10.814(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.53(2)
_cell_angle_gamma  90.00
_cell_volume  1121.3(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.729
_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  .5000  .0000  .0000  .02679(18) Uani d S 1 . . Zn
  O1  .3934(2)  .14660(15)  .04207(16)  .0432(4) Uani d . 1 . . O
  H1A  .4217  .2026  -.0161  .080 Uiso d R 1 . . H
  H1B  .2823  .1366  .0389  .080 Uiso d R 1 . . H
  O2  .39370(19)  -.08046(14)  .15730(14)  .0355(4) Uani d . 1 . . O
  H2A  .4555  -.0943  .2310  .080 Uiso d R 1 . . H
  H2B  .3055  -.1280  .1423  .080 Uiso d R 1 . . H
  O3  .68485(17)  .03750(15)  .11931(14)  .0324(4) Uani d . 1 . . O
  O4  .8557(2)  .10744(16)  -.01108(14)  .0426(4) Uani d . 1 . . O
  O5  .9746(2)  -.11378(15)  .30007(16)  .0442(4) Uani d . 1 . . O
  O6  .6752(3)  -.04443(16)  .62989(17)  .0526(5) Uani d . 1 . . O
  N1  .8739(2)  .05929(16)  .31804(17)  .0316(4) Uani d . 1 . . N
  N2  .8268(2)  -.07540(16)  .46500(17)  .0336(4) Uani d . 1 . . N
  H2  .8436  -.1442  .4939  .080 Uiso d R 1 . . H
  F  .6286(3)  .16990(16)  .5513(2)  .0841(7) Uani d . 1 . . F
  C1  .8130(2)  .07815(17)  .09320(18)  .0276(5) Uani d . 1 . . C
  C2  .9324(3)  .0932(2)  .1989(2)  .0353(5) Uani d . 1 . . C
  H21 1.0205  .0472  .1816  .080 Uiso d R 1 . . H
  H22  .9683  .1683  .2027  .080 Uiso d R 1 . . H
  C3  .8961(3)  -.04763(19)  .3557(2)  .0305(5) Uani d . 1 . . C
  C4  .7330(4)  -.00951(19)  .5357(3)  .0378(6) Uani d . 1 . . C
  C5  .7160(3)  .0995(2)  .4867(2)  .0453(6) Uani d . 1 . . C
  C6  .7807(3)  .1302(2)  .3822(2)  .0414(6) Uani d . 1 . . C
  H6  .7568  .2020  .3490  .080 Uiso d R 1 . . H
  O7  .6117(3)  -.25260(17)  .74034(18)  .0570(5) Uani d . 1 . . O
  H7A  .6337  -.1825  .7031  .080 Uiso d R 1 . . H
  H7B  .5874  -.2401  .8254  .080 Uiso d R 1 . . H
  O8  .88444(18)  -.28662(13)  .56606(14)  .0361(4) Uani d . 1 . . O
  H8A  .8245  -.2954  .6391  .080 Uiso d R 1 . . H
  H8B  .9936  -.2915  .5876  .080 Uiso d 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
  Zn  .0260(3)  .0322(3)  .0218(3)  -.00206(11)  -.00574(16)  -.00023(11)
  O1  .0448(10)  .0430(9)  .0413(10)  .0105(7)  -.0104(8)  -.0098(7)
  O2  .0373(9)  .0448(9)  .0243(8)  -.0030(7)  -.0034(6)  .0022(7)
  O3  .0283(8)  .0457(9)  .0229(8)  -.0083(7)  -.0064(6)  .0020(7)
  O4  .0388(9)  .0636(11)  .0250(8)  -.0144(8)  -.0062(7)  .0077(8)
  O5  .0515(11)  .0480(10)  .0331(9)  .0094(8)  .0035(8)  -.0052(7)
  O6  .0741(14)  .0476(11)  .0371(10)  -.0026(9)  .0209(9)  -.0039(8)
  N1  .0357(10)  .0371(10)  .0214(9)  -.0038(8)  -.0087(7)  .0012(8)
  N2  .0423(11)  .0306(9)  .0278(10)  .0006(8)  -.0013(8)  -.0007(7)
  F  .1155(17)  .0577(11)  .0816(14)  .0374(11)  .0485(13)  .0043(10)
  C1  .0308(11)  .0282(10)  .0234(11)  -.0028(8)  -.0070(9)  -.0011(8)
  C2  .0315(12)  .0482(13)  .0255(11)  -.0104(10)  -.0100(9)  .0065(9)
  C3  .0323(12)  .0353(13)  .0233(11)  -.0028(9)  -.0099(9)  -.0045(9)
  C4  .0409(15)  .0387(14)  .0338(15)  -.0032(9)  -.0005(12)  -.0057(9)
  C5  .0544(16)  .0383(13)  .0434(14)  .0121(11)  .0055(12)  -.0064(11)
  C6  .0482(14)  .0342(12)  .0413(13)  .0044(10)  -.0064(11)  .0014(10)
  O7  .0814(15)  .0524(11)  .0372(9)  -.0142(10)  .0046(9)  -.0089(9)
  O8  .0326(9)  .0423(9)  .0334(8)  .0027(6)  -.0012(7)  .0049(7)
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 . 2.0521(17) y
  Zn O1 3_655 2.0521(17) n
  Zn O3 3_655 2.0668(15) n
  Zn O3 . 2.0668(15) y
  Zn O2 3_655 2.1806(16) n
  Zn O2 . 2.1806(16) y
  O1 H1A .  .9600 ?
  O1 H1B .  .9600 ?
  O2 H2A .  .9600 ?
  O2 H2B .  .9600 ?
  O3 C1 . 1.243(3) n
  O4 C1 . 1.246(3) n
  O5 C3 . 1.216(3) n
  O6 C4 . 1.220(3) n
  N1 C3 . 1.368(3) n
  N1 C6 . 1.373(3) n
  N1 C2 . 1.454(3) n
  N2 C4 . 1.378(3) n
  N2 C3 . 1.378(3) n
  N2 H2 .  .9000 ?
  F C5 . 1.342(3) n
  C1 C2 . 1.524(3) n
  C2 H21 .  .9600 ?
  C2 H22 .  .9600 ?
  C4 C5 . 1.428(4) n
  C5 C6 . 1.325(4) n
  C6 H6 .  .9600 ?
  O7 H7A .  .9600 ?
  O7 H7B .  .9600 ?
  O8 H8A .  .9599 ?
  O8 H8B .  .9600 ?