#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010371.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_2010371
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  65
_journal_page_last  67
_publ_section_title
;
Zinc(II) Complex of Urocanic Acid
;
_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
  'Okabe, N.'
  'Sasaki, Y.'
_chemical_formula_moiety  '[Zn(C6 H5 N2 O2)2 (H2 O)4]'
_chemical_formula_sum  'C12 H18 N4 O8 Zn'
_chemical_formula_weight  411.68
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  8.825(2)
_cell_length_b  7.203(2)
_cell_length_c  11.870(4)
_cell_angle_alpha  90.
_cell_angle_beta  92.38(2)
_cell_angle_gamma  90.
_cell_volume  753.9(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  269
_exptl_crystal_density_diffrn  1.813
_exptl_crystal_density_meas  1.810
_refine_ls_R_factor_obs  0.032
_refine_ls_wR_factor_obs  0.042
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Zn(1) .5 .0 .0
  O(1) -.3655(4) .0313(3) .3422(2)
  O(2) -.1896(2) .1038(3) .4734(2)
  O(3) .4251(2) -.2564(3) -.0797(2)
  O(4) .5572(3) -.1526(3) .1498(2)
  N(2) .2861(3) .0631(3) .0572(2)
  N(5) .0563(3) .1817(4) .0575(3)
  C(1) .1816(4) .1580(5) .0005(3)
  C(3) .2257(5) .0278(5) .1606(3)
  C(4) .0836(5) .0987(5) .1620(4)
  C(6A) -.0022(7) .0770(8) .2717(6)
  C(6B) -.0700(10)
  .1030(10)
  .2118(7)
  C(7A) -.1512(6) .1011(8) .2643(5)
  C(7B) -.0700(10)
  .0660(10)
  .3192(7)
  C(8) -.2324(5) .0721(5) .3726(4)
  H(1) .1734 .1750 -.0635
  H(3) .2952 -.0470 .2312
  H(3A) .3361 -.3390 -.0491
  H(3B) .4872 -.3263 -.0801
  H(4A) .4859 -.2676 .1593
  H(4B) .5650 -.0928 .2137
  H(5) -.0445 .2587 .0471
  H(6) .0386 .0321 .3545
  H(7) -.2006 .1219 .1894
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Zn(1) O(3) . . 2.167(2) yes
  Zn(1) O(4) . . 2.132(2) yes
  Zn(1) N(2) . . 2.082(3) yes
  O(1) C(8) . . 1.250(5) yes
  O(2) C(8) . . 1.260(5) yes
  N(2) C(1) . . 1.310(4) yes
  N(2) C(3) . . 1.382(4) yes
  C(7A) C(8) . . 1.513(7) yes
  N(5) C(1) . . 1.331(4) yes
  N(5) C(4) . . 1.389(6) yes
  C(3) C(4) . . 1.354(6) yes
  C(4) C(6A) . . 1.541(8) yes
  C(4) C(6B) . . 1.501(9) yes
  C(6A) C(7A) . . 1.325(8) yes
  C(6B) C(7B) . . 1.300(10)
  yes
  C(7B) C(8) . . 1.590(10)
  yes
  O(3) H(3A) . . 1.062 yes
  O(3) H(3B) . . 0.743 yes
  O(4) H(4A) . . 1.050 yes
  O(4) H(4B) . . 0.873 yes
  N(5) H(5) . . 1.050 yes
  C(1) H(1) . . 0.771 yes
  C(3) H(3) . . 1.151 yes
  C(6A) H(6) . . 1.081 yes
  C(6B) H(7) . . 1.179 yes
  C(7A) H(7) . . 0.985 yes
  C(7B) H(6) . . 1.057 yes
_cod_database_code 2010371