#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010467.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_2010467
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  222
_journal_page_last  224
_publ_section_title
;
A Zinc(II) Complex of Creatinine
;
loop_
_publ_author_name
  'Okabe, N.'
  'Kohyama, Y.'
  'Ikeda, K.'
_chemical_formula_sum  'C8 H14 Cl2 N6 O2 Zn'
_chemical_formula_weight  362.52
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  8.184(5)
_cell_length_b  12.363(4)
_cell_length_c  7.101(2)
_cell_angle_alpha  94.93(3)
_cell_angle_beta  94.00(4)
_cell_angle_gamma  77.34(4)
_cell_volume  697.5(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.726
_refine_ls_R_factor_obs  0.049
_refine_ls_wR_factor_obs  0.049
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Zn(1) .7124(2) .24890(10)
  .2518(2)
  Cl(1) .5414(3) .2581(2) .4920(3)
  Cl(2) .6093(3) .1688(2) -.0130(3)
  O(1) .8070(10)
  .4548(6) .5098(8)
  O(1') 1.0512(9) .1536(6) .0391(8)
  N(1) .7760(10)
  .5484(7) .0550(10)
  N(1') 1.1780(10)
  .1006(7) .5080(10)
  N(2) .6870(10)
  .4065(7) -.1320(10)
  N(2') .9270(10)
  .1563(7) .6620(10)
  N(3) .7340(10)
  .4031(6) .2010(10)
  N(3') .9420(10)
  .1666(6) .3336(9)
  C(1) .7840(10)
  .4733(8) .3420(10)
  C(1') 1.0700(10)
  .1390(8) .2100(10)
  C(2) .8090(10)
  .5743(8) .2560(10)
  C(2') 1.2340(10)
  .0919(9) .3150(10)
  C(3) .7810(10)
  .6245(9) -.0890(10)
  C(3') 1.2950(10)
  .0622(9) .6650(10)
  C(4) .7330(10)
  .4509(8) .0330(10)
  C(4') 1.0180(10)
  .1396(7) .5060(10)
  H(1) .7179 .4448 -.2441
  H(1') .9268 .1918 .8280
  H(2) .6822 .3513 -.1295
  H(2') .8277 .1719 .6495
  H(2'1) 1.2714 .0230 .2646
  H(3'1) 1.2811 .0130 .6837
  H(2'2) 1.3225 .1175 .2972
  H(3'2) 1.3792 -.0134 .6219
  H(3'3) 1.2834 .1061 .7613
  H(21) .7365 .6349 .2796
  H(22) .9272 .5890 .2947
  H(31) .7400 .6149 -.1735
  H(32) .6801 .7048 -.0531
  H(33) .9067 .6616 -.0651
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Zn(1) Cl(1) 2.261(3) yes
  Zn(1) Cl(2) 2.249(3) yes
  Zn(1) N(3) 2.022(7) yes
  Zn(1) N(3') 2.009(7) yes
  O(1) C(1) 1.220(10)
  yes
  O(1') C(1') 1.230(10)
  yes
  N(1) C(2) 1.450(10)
  yes
  N(1) C(3) 1.460(10)
  yes
  N(1) C(4) 1.320(10)
  yes
  N(1') C(2') 1.460(10)
  yes
  N(1') C(3') 1.460(10)
  yes
  N(1') C(4') 1.290(10)
  yes
  N(2) C(4) 1.320(10)
  yes
  N(2') C(4') 1.350(10)
  yes
  N(3) C(1) 1.360(10)
  yes
  N(3) C(4) 1.370(10)
  yes
  N(3') C(1') 1.380(10)
  yes
  N(3') C(4') 1.363(9) yes
  C(1) C(2) 1.500(10)
  yes
  C(1') C(2') 1.510(10)
  yes
  N(2) H(2) 0.684 no
  N(2) H(1) 1.052 no
  N(2') H(2') 0.792 no
  N(2') H(1') 1.228 no
  C(2) H(21) 0.860 no
  C(2) H(22) 1.034 no
  C(2') H(2'1) 0.891 no
  C(2') H(2'2) 0.874 no
  C(3) H(31) 0.682 no
  C(3) H(32) 1.167 no
  C(3) H(33) 1.207 no
  C(3') H(3'1) 0.671 no
  C(3') H(3'2) 1.069 no
  C(3') H(3'3) 0.833 no
_cod_database_code 2010467