#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200311.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_2200311
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m192
_journal_page_last  m194
_publ_section_title
;
Trichloro(sarcosinio)zinc(II) monohydrate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Krishnakumar, R. V.'
  'Subha Nandhini, M.'
  'Natarajan, S.'
_chemical_name_common  'Trichloro(sarcosinium) zinc(II) monohydrate'
_chemical_formula_moiety  'C3 H8 Cl3 N1 O2 Zn, H2 O1'
_chemical_formula_sum  'C3 H10 Cl3 N O3 Zn'
_chemical_formula_iupac  '[Zn Cl3 (C3 H8 N O2)], H2 O1'
_chemical_formula_weight  279.84
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.6181(12)
_cell_length_b  7.4989(11)
_cell_length_c  9.900(4)
_cell_angle_alpha  90.00
_cell_angle_beta  92.62(2)
_cell_angle_gamma  90.00
_cell_volume  490.8(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.894
_exptl_crystal_density_meas  1.90(3)
_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  .67915(6)  .40483(7)  .26537(4)  .02369(18) Uani d . 1 . . Zn
  Cl1  .86420(18)  .66062(16)  .26939(12)  .0336(3) Uani d . 1 . . Cl
  Cl2  .37724(17)  .45863(16)  .15902(13)  .0368(3) Uani d . 1 . . Cl
  Cl3  .64383(18)  .30575(18)  .47779(12)  .0374(3) Uani d . 1 . . Cl
  O1  .8288(5)  .2418(4)  .1452(3)  .0281(7) Uani d . 1 . . O
  O2 1.0144(5)  .1081(5)  .3096(3)  .0294(7) Uani d . 1 . . O
  H1 1.1007  .1815  .3336  .044 Uiso calc R 1 . . H
  N1 1.2102(5)  -.1049(7)  .1347(4)  .0318(8) Uani d . 1 . . N
  H1A 1.2284  -.1872  .0703  .038 Uiso calc R 1 . . H
  H1B 1.1574  -.1611  .2053  .038 Uiso calc R 1 . . H
  C1  .9639(6)  .1327(6)  .1911(4)  .0213(9) Uani d . 1 . . C
  C2 1.0611(7)  .0262(7)  .0814(5)  .0318(11) Uani d . 1 . . C
  H2A  .9562  -.0360  .0284  .038 Uiso calc R 1 . . H
  H2B 1.1275  .1076  .0216  .038 Uiso calc R 1 . . H
  C3 1.4107(7)  -.0335(7)  .1794(6)  .0383(12) Uani d . 1 . . C
  H3A 1.4655  .0341  .1072  .057 Uiso calc R 1 . . H
  H3B 1.5001  -.1304  .2032  .057 Uiso calc R 1 . . H
  H3C 1.3966  .0423  .2565  .057 Uiso calc R 1 . . H
  O1W  .1661(4)  .4117(6)  .4685(3)  .0297(6) Uani d . 1 . . O
  H1W  .0981  .3789  .5349  .036 Uiso d . 1 . . H
  H2W  .2062  .5186  .4851  .036 Uiso d . 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  .0218(3)  .0221(3)  .0272(3)  .0014(2)  .00139(16)  .0002(2)
  Cl1  .0324(6)  .0266(6)  .0423(6)  -.0071(5)  .0061(5)  -.0030(5)
  Cl2  .0278(6)  .0390(8)  .0426(6)  .0047(4)  -.0079(5)  .0031(5)
  Cl3  .0374(6)  .0450(8)  .0305(6)  .0116(6)  .0085(5)  .0086(5)
  O1  .0320(17)  .0245(16)  .0280(16)  .0076(14)  .0032(13)  .0010(14)
  O2  .0337(18)  .0299(17)  .0250(17)  .0040(14)  .0031(13)  -.0014(14)
  N1  .0332(19)  .0196(18)  .043(2)  .003(2)  .0091(15)  -.002(2)
  C1  .022(2)  .018(2)  .025(2)  -.0030(17)  .0043(16)  -.0023(17)
  C2  .035(2)  .032(3)  .028(2)  .010(2)  .0010(19)  -.007(2)
  C3  .028(2)  .041(3)  .046(3)  .002(2)  .005(2)  -.002(2)
  O1W  .0319(15)  .0305(15)  .0268(14)  -.0015(18)  .0032(11)  -.0016(18)
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 . 1.999(3) ?
  Zn1 Cl2 . 2.2519(13) ?
  Zn1 Cl3 . 2.2525(14) ?
  Zn1 Cl1 . 2.2751(13) ?
  O1 C1 . 1.280(5) ?
  O2 C1 . 1.219(5) ?
  O2 H1 .  .8200 ?
  N1 C2 . 1.473(6) ?
  N1 C3 . 1.480(6) ?
  N1 H1A .  .9000 ?
  N1 H1B .  .9000 ?
  C1 C2 . 1.515(6) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9600 ?
  C3 H3C .  .9600 ?
  O1W H1W .  .850(3) ?
  O1W H2W .  .857(4) ?
_cod_database_code 2200311