#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200663.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_2200663
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m498
_journal_page_last  m500
_publ_section_title
;
Dichlorobis(DL-valine)zinc(II)
;
loop_
_publ_author_name
  'M. Subha Nandhini'
  'R. V. Krishnakumar'
  'S. Natarajan'
_chemical_name_common  Dichlorobis(DL-valine)zinc(II)
_chemical_formula_moiety  'C10 H22 Cl2 N2 O4 Zn'
_chemical_formula_sum  'C10 H22 Cl2 N2 O4 Zn'
_chemical_formula_iupac  '[Zn Cl2 (C5 H11 N O2)2]'
_chemical_formula_weight  370.57
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  19.997(2)
_cell_length_b  6.2259(10)
_cell_length_c  13.5028(10)
_cell_angle_alpha  90.00
_cell_angle_beta  103.02(2)
_cell_angle_gamma  90.00
_cell_volume  1637.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.503
_exptl_crystal_density_meas  1.52
_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
  Zn1  .0000  .23870(6)  .7500  .0332(3) Uani d S 1 . . Zn
  Cl1  .08490(3)  .03328(12)  .83847(5)  .0481(3) Uani d . 1 . . Cl
  N1  -.06037(12)  .8226(3)  .89686(18)  .0377(5) Uani d . 1 . . N
  H1A  -.0770  .9442  .9163  .057 Uiso calc R 1 . . H
  H1B  -.0694  .8170  .8293  .057 Uiso calc R 1 . . H
  H1C  -.0152  .8178  .9213  .057 Uiso calc R 1 . . H
  O1  -.03602(11)  .4567(3)  .82769(16)  .0458(5) Uani d . 1 . . O
  O2  -.06796(12)  .2625(3)  .94793(18)  .0442(6) Uani d . 1 . . O
  C2  -.09324(13)  .6360(4)  .93640(19)  .0323(6) Uani d . 1 . . C
  H2  -.0814  .6406 1.0109  .039 Uiso calc R 1 . . H
  C3  -.17161(15)  .6472(5)  .9000(3)  .0519(8) Uani d . 1 . . C
  H3  -.1856  .7939  .9122  .062 Uiso calc R 1 . . H
  C1  -.06352(11)  .4305(4)  .90147(19)  .0304(5) Uani d . 1 . . C
  C4  -.2063(2)  .4966(8)  .9619(4)  .0842(14) Uani d . 1 . . C
  H4A  -.2552  .5059  .9379  .126 Uiso calc R 1 . . H
  H4B  -.1939  .5372 1.0322  .126 Uiso calc R 1 . . H
  H4C  -.1916  .3519  .9544  .126 Uiso calc R 1 . . H
  C5  -.19570(19)  .6031(6)  .7863(3)  .0724(11) Uani d . 1 . . C
  H5A  -.1735  .7011  .7491  .109 Uiso calc R 1 . . H
  H5B  -.2445  .6222  .7662  .109 Uiso calc R 1 . . H
  H5C  -.1842  .4583  .7722  .109 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  .0409(4)  .0207(3)  .0424(4)  .000  .0188(3)  .000
  Cl1  .0471(4)  .0421(5)  .0536(5)  .0102(3)  .0083(3)  -.0017(3)
  N1  .0418(12)  .0209(10)  .0499(13)  -.0003(8)  .0090(10)  -.0016(9)
  O1  .0649(13)  .0294(10)  .0527(12)  .0067(8)  .0334(10)  -.0019(8)
  O2  .0555(13)  .0218(10)  .0590(14)  .0052(7)  .0211(11)  .0057(7)
  C2  .0408(13)  .0203(11)  .0391(13)  .0034(9)  .0160(11)  -.0005(9)
  C3  .0369(14)  .0358(15)  .087(2)  .0070(11)  .0213(14)  .0019(14)
  C1  .0302(11)  .0209(11)  .0407(13)  .0031(9)  .0092(10)  -.0019(9)
  C4  .058(2)  .078(3)  .134(4)  -.0003(19)  .057(2)  .011(3)
  C5  .0461(17)  .065(2)  .093(3)  -.0020(16)  -.0128(17)  .007(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 O1 . 1.9500(18) y
  Zn1 O1 6_557 1.9500(18) ?
  Zn1 Cl1 6_557 2.2430(8) ?
  Zn1 Cl1 . 2.2430(8) y
  N1 C2 . 1.492(3) y
  N1 H1A .  .8900 ?
  N1 H1B .  .8900 ?
  N1 H1C .  .8900 ?
  O1 C1 . 1.252(3) y
  O2 C1 . 1.233(3) y
  C2 C1 . 1.529(3) y
  C2 C3 . 1.535(4) y
  C2 H2 .  .9800 ?
  C3 C4 . 1.522(5) y
  C3 C5 . 1.526(5) y
  C3 H3 .  .9800 ?
  C4 H4A .  .9600 ?
  C4 H4B .  .9600 ?
  C4 H4C .  .9600 ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?