#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200635.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_2200635
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m435
_journal_page_last  m437
_publ_section_title
;
Dichlorobis(sarcosinato)zinc(II)
;
loop_
_publ_author_name
  'Subha Nandhini, M.'
  'Krishnakumar, R. V.'
  'Natarajan, S.'
_chemical_name_common  Dichlorobis(sarcosinato)zinc(II)
_chemical_formula_moiety  'C6 H14 Cl2 N2 O4 Zn'
_chemical_formula_sum  'C6 H14 Cl2 N2 O4 Zn'
_chemical_formula_iupac  '[Zn Cl2 (C6 H14 N2 O4)]'
_chemical_formula_weight  314.46
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
_cell_length_a  14.191(2)
_cell_length_b  10.6550(10)
_cell_length_c  15.917(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2406.5(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.736
_exptl_crystal_density_meas  1.74
_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  .91616(2)  .26684(3)  .374714(18)  .02767(13) Uani d . 1 . . Zn
  Cl1  .82235(4)  .23686(7)  .26065(4)  .04149(18) Uani d . 1 . . Cl
  Cl2  .85109(5)  .21851(6)  .50017(4)  .04106(18) Uani d . 1 . . Cl
  O1A  .96149(12)  .43918(17)  .36814(12)  .0407(5) Uani d . 1 . . O
  O1B 1.02354(12)  .15641(18)  .34808(11)  .0386(4) Uani d . 1 . . O
  O2A  .81985(13)  .51561(19)  .40136(14)  .0474(5) Uani d . 1 . . O
  O2B 1.10244(14)  .1897(2)  .46595(12)  .0502(5) Uani d . 1 . . O
  N1A  .86855(15)  .75410(19)  .36977(12)  .0324(5) Uani d . 1 . . N
  H1A1  .8531  .7594  .4245  .039 Uiso calc R 1 . . H
  H1A2  .8165  .7310  .3414  .039 Uiso calc R 1 . . H
  N1B 1.24257(13)  .0311(2)  .42703(13)  .0322(5) Uani d . 1 . . N
  H1B1 1.2600  .1064  .4473  .039 Uiso calc R 1 . . H
  H1B2 1.2212  -.0151  .4704  .039 Uiso calc R 1 . . H
  C1A  .90174(17)  .5272(2)  .37881(14)  .0303(5) Uani d . 1 . . C
  C1B 1.09122(16)  .1399(2)  .39819(14)  .0277(5) Uani d . 1 . . C
  C2A  .94081(17)  .6563(2)  .35948(16)  .0323(5) Uani d . 1 . . C
  H2A1  .9933  .6737  .3967  .039 Uiso calc R 1 . . H
  H2A2  .9642  .6578  .3022  .039 Uiso calc R 1 . . H
  C2B 1.16529(17)  .0490(3)  .36588(15)  .0322(5) Uani d . 1 . . C
  H2B1 1.1359  -.0314  .3543  .039 Uiso calc R 1 . . H
  H2B2 1.1911  .0807  .3136  .039 Uiso calc R 1 . . H
  C3A  .8985(2)  .8799(3)  .3400(2)  .0554(8) Uani d . 1 . . C
  H3A1  .8482  .9389  .3486  .083 Uiso calc R 1 . . H
  H3A2  .9135  .8758  .2813  .083 Uiso calc R 1 . . H
  H3A3  .9530  .9065  .3709  .083 Uiso calc R 1 . . H
  C3B 1.32584(18)  -.0316(3)  .39022(18)  .0448(7) Uani d . 1 . . C
  H3B1 1.3737  -.0405  .4324  .067 Uiso calc R 1 . . H
  H3B2 1.3498  .0180  .3446  .067 Uiso calc R 1 . . H
  H3B3 1.3081  -.1130  .3697  .067 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  .01822(19)  .0360(2)  .0288(2)  .00084(12)  .00124(11)  -.00157(13)
  Cl1  .0290(3)  .0618(4)  .0337(3)  .0001(3)  -.0053(2)  -.0061(3)
  Cl2  .0417(3)  .0462(4)  .0353(3)  -.0046(3)  .0121(3)  .0024(3)
  O1A  .0235(9)  .0372(10)  .0614(12)  -.0007(8)  .0015(8)  -.0009(9)
  O1B  .0285(9)  .0559(11)  .0314(9)  .0152(9)  -.0047(7)  -.0046(8)
  O2A  .0295(9)  .0469(11)  .0658(13)  -.0015(8)  .0147(9)  .0044(10)
  O2B  .0392(10)  .0691(14)  .0423(11)  .0155(10)  -.0106(9)  -.0204(10)
  N1A  .0285(11)  .0370(11)  .0318(11)  -.0016(9)  -.0017(8)  -.0007(9)
  N1B  .0213(9)  .0401(11)  .0352(11)  .0056(9)  .0004(8)  .0007(9)
  C1A  .0257(12)  .0403(14)  .0249(12)  -.0039(10)  -.0008(9)  -.0016(10)
  C1B  .0213(11)  .0359(12)  .0259(11)  -.0018(10)  .0014(9)  .0021(10)
  C2A  .0254(12)  .0374(13)  .0340(12)  -.0033(11)  .0011(10)  -.0012(11)
  C2B  .0242(12)  .0431(14)  .0294(12)  .0057(11)  -.0012(9)  -.0012(10)
  C3A  .0547(18)  .0411(16)  .070(2)  -.0005(14)  .0015(17)  .0141(15)
  C3B  .0243(13)  .0592(18)  .0509(16)  .0142(12)  .0065(12)  .0070(14)
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 . 1.9484(19) y
  Zn1 O1B . 1.9713(17) y
  Zn1 Cl2 . 2.2595(7) y
  Zn1 Cl1 . 2.2739(7) y
  O1A C1A . 1.276(3) y
  O1B C1B . 1.261(3) y
  O2A C1A . 1.223(3) y
  O2B C1B . 1.213(3) y
  N1A C2A . 1.471(3) y
  N1A C3A . 1.484(3) y
  N1A H1A1 .  .90 ?
  N1A H1A2 .  .90 ?
  N1B C3B . 1.478(3) y
  N1B C2B . 1.479(3) y
  N1B H1B1 .  .90 ?
  N1B H1B2 .  .90 ?
  C1A C2A . 1.514(3) y
  C1B C2B . 1.519(3) y
  C2A H2A1 .  .97 ?
  C2A H2A2 .  .97 ?
  C2B H2B1 .  .97 ?
  C2B H2B2 .  .97 ?
  C3A H3A1 .  .96 ?
  C3A H3A2 .  .96 ?
  C3A H3A3 .  .96 ?
  C3B H3B1 .  .96 ?
  C3B H3B2 .  .96 ?
  C3B H3B3 .  .96 ?