#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200886.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_2200886
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m127
_journal_page_last  m129
_publ_section_title
;
Dichlorobis(DL-alanine)zinc(II)
;
_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
  'M.Subha Nandhini'
  'R.V. Krishnakumar'
  'S.Natarajan'
_chemical_name_common  Dichlorobis(DL-alanine)zinc(II)
_chemical_formula_moiety  'C6 H14 Cl2 N2 O4 Zn'
_chemical_formula_sum  'C6 H14 Cl2 N2 O4 Zn'
_chemical_formula_weight  314.46
_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  9.996(5)
_cell_length_b  13.622(4)
_cell_length_c  8.616(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.300(10)
_cell_angle_gamma  90.00
_cell_volume  1173.2(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.780
_exptl_crystal_density_meas  1.77(2)
_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  .71059(4)  -.04277(3)  .75589(5)  .0200(2) Uani d . 1 . . Zn
  Cl1  .51376(9)  -.10007(7)  .84660(10)  .0291(3) Uani d . 1 . . Cl
  Cl2  .86984(9)  -.14992(6)  .83302(11)  .0300(3) Uani d . 1 . . Cl
  O2A  .5833(3)  .15896(17)  .7783(3)  .0256(6) Uani d . 1 . . O
  O1A  .7617(3)  .07791(19)  .8666(3)  .0338(6) Uani d . 1 . . O
  N1A  .6195(3)  .3120(2)  .9625(3)  .0248(6) Uani d . 1 . . N
  H1A1  .5419  .2854  .9898  .037 Uiso calc R 1 . . H
  H1A2  .6128  .3361  .8668  .037 Uiso calc R 1 . . H
  H1A3  .6403  .3602 1.0281  .037 Uiso calc R 1 . . H
  C1A  .6836(3)  .1509(2)  .8610(4)  .0196(7) Uani d . 1 . . C
  C2A  .7258(4)  .2359(2)  .9670(4)  .0228(7) Uani d . 1 . . C
  H2A  .7331  .2110 1.0735  .027 Uiso calc R 1 . . H
  C3A  .8595(4)  .2787(3)  .9212(6)  .0405(10) Uani d . 1 . . C
  H3A1  .8822  .3315  .9903  .061 Uiso calc R 1 . . H
  H3A2  .8542  .3031  .8168  .061 Uiso calc R 1 . . H
  H3A3  .9270  .2287  .9274  .061 Uiso calc R 1 . . H
  O2B  .6619(3)  -.16576(18)  .4876(3)  .0277(6) Uani d . 1 . . O
  O1B  .7220(3)  -.01135(18)  .5308(3)  .0282(6) Uani d . 1 . . O
  N1B  .7036(3)  -.1605(2)  .1863(3)  .0258(7) Uani d . 1 . . N
  H1B1  .7281  -.1539  .0877  .039 Uiso calc R 1 . . H
  H1B2  .6150  -.1656  .1914  .039 Uiso calc R 1 . . H
  H1B3  .7409  -.2144  .2259  .039 Uiso calc R 1 . . H
  C1B  .7058(3)  -.0861(2)  .4441(4)  .0188(7) Uani d . 1 . . C
  C2B  .7484(4)  -.0733(2)  .2764(4)  .0226(7) Uani d . 1 . . C
  H2B  .7048  -.0147  .2338  .027 Uiso calc R 1 . . H
  C3B  .8994(5)  -.0616(4)  .2620(5)  .0437(11) Uani d . 1 . . C
  H3B1  .9225  -.0538  .1547  .066 Uiso calc R 1 . . H
  H3B2  .9430  -.1188  .3030  .066 Uiso calc R 1 . . H
  H3B3  .9278  -.0048  .3192  .066 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  .0300(3)  .0110(3)  .0190(3)  -.00029(16)  .00362(19)  -.00056(15)
  Cl1  .0321(5)  .0294(5)  .0259(4)  -.0067(3)  .0070(3)  -.0013(3)
  Cl2  .0323(5)  .0193(4)  .0384(5)  .0049(3)  .0009(4)  .0013(3)
  O2A  .0390(15)  .0208(12)  .0171(11)  -.0033(11)  -.0009(10)  -.0004(9)
  O1A  .0322(14)  .0180(13)  .0511(17)  .0045(11)  -.0027(12)  -.0166(12)
  N1A  .0340(16)  .0184(14)  .0219(14)  .0061(12)  -.0003(12)  -.0087(11)
  C1A  .0258(17)  .0144(15)  .0188(15)  -.0036(13)  .0077(13)  -.0020(12)
  C2A  .0319(19)  .0151(16)  .0213(16)  .0027(14)  .0005(13)  -.0057(13)
  C3A  .030(2)  .027(2)  .064(3)  -.0053(16)  .0006(19)  -.0130(19)
  O2B  .0398(15)  .0196(12)  .0240(12)  -.0075(11)  .0076(10)  .0002(10)
  O1B  .0502(16)  .0144(12)  .0202(12)  -.0005(11)  .0062(11)  -.0007(9)
  N1B  .0336(17)  .0252(15)  .0187(14)  .0002(13)  .0022(12)  -.0048(11)
  C1B  .0217(16)  .0164(15)  .0183(15)  .0016(13)  .0036(12)  .0013(12)
  C2B  .0362(19)  .0131(15)  .0188(16)  .0012(14)  .0055(14)  .0017(12)
  C3B  .043(2)  .048(3)  .040(2)  -.021(2)  .0195(19)  -.013(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 O1A . 1.967(3) yes
  Zn1 O1B . 1.990(3) yes
  Zn1 Cl2 . 2.2572(11) yes
  Zn1 Cl1 . 2.2599(13) yes
  O2A C1A . 1.232(4) yes
  O1A C1A . 1.265(4) yes
  N1A C2A . 1.485(4) ?
  N1A H1A1 .  .89 ?
  N1A H1A2 .  .89 ?
  N1A H1A3 .  .89 ?
  C1A C2A . 1.531(4) yes
  C2A C3A . 1.513(6) yes
  C2A H2A .  .98 ?
  C3A H3A1 .  .96 ?
  C3A H3A2 .  .96 ?
  C3A H3A3 .  .96 ?
  O1B C1B . 1.273(4) yes
  O2B C1B . 1.230(4) yes
  N1B C2B . 1.487(4) ?
  N1B H1B1 .  .89 ?
  N1B H1B2 .  .89 ?
  N1B H1B3 .  .89 ?
  C1B C2B . 1.518(4) yes
  C2B C3B . 1.523(6) yes
  C2B H2B .  .98 ?
  C3B H3B1 .  .96 ?
  C3B H3B2 .  .96 ?
  C3B H3B3 .  .96 ?
_cod_database_code 2200886