#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011230.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_2011230
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  943
_journal_page_last  944
_publ_section_title
;
Tetraquabis(4-pyridineethanesulfonato-N)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
  'Zeng, Xi-Rui'
  'Xiong, Ren-Geng'
  'Xu, Yan'
  'Liu, Yong-Jiang'
  'You, Xiao-Zeng'
_chemical_formula_moiety  'C14 H24 N2 O10 S2 Zn'
_chemical_formula_sum  'C14 H24 N2 O10 S2 Zn'
_chemical_formula_iupac  '[Zn (C7 H8 NO3 S)2 (H2 O)4 ]'
_chemical_formula_weight  509.84
_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  9.0967(14)
_cell_length_b  8.8122(13)
_cell_length_c  12.5396(14)
_cell_angle_alpha  90.00
_cell_angle_beta  94.910(10)
_cell_angle_gamma  90.00
_cell_volume  1001.5(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.691
_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  .0000  .5000  .0225(2) Uani d S 1 . . Zn
  S1  -.75531(10)  .05693(10)  .90620(6)  .0267(3) Uani d . 1 . . S
  N1  -.1723(3)  .0233(3)  .6004(2)  .0230(6) Uani d . 1 . . N
  O1  -.8216(4)  -.0820(3)  .9369(2)  .0524(8) Uani d U 1 . . O
  O2  -.6995(3)  .1494(3)  .99661(18)  .0388(7) Uani d . 1 . . O
  O3  -.8524(3)  .1444(3)  .82937(17)  .0340(6) Uani d . 1 . . O
  O1W  -.0704(3)  .2054(3)  .42483(18)  .0312(6) Uani d . 1 . . O
  H3  -.1028  .2746  .4644  .047 Uiso d R 1 . . H
  H4  -.0053  .2458  .3884  .047 Uiso d R 1 . . H
  O2W  .1542(3)  .1264(3)  .60733(17)  .0345(6) Uani d . 1 . . O
  H1  .1931  .2043  .5804  .052 Uiso d R 1 . . H
  H2  .1491  .1431  .6739  .052 Uiso d R 1 . . H
  C1  -.3056(4)  .0726(4)  .5596(3)  .0270(8) Uani d . 1 . . C
  H1A  -.3225  .0823  .4857  .032 Uiso calc R 1 . . H
  C2  -.4177(4)  .1094(4)  .6214(3)  .0292(8) Uani d . 1 . . C
  H2A  -.5078  .1430  .5893  .035 Uiso calc R 1 . . H
  C3  -.3963(4)  .0964(4)  .7318(3)  .0282(8) Uani d . 1 . . C
  C4  -.2609(4)  .0404(4)  .7735(3)  .0300(8) Uani d . 1 . . C
  H4A  -.2426  .0263  .8470  .036 Uiso calc R 1 . . H
  C5  -.1534(4)  .0057(4)  .7065(3)  .0266(8) Uani d . 1 . . C
  H5A  -.0636  -.0317  .7364  .032 Uiso calc R 1 . . H
  C6  -.5137(4)  .1420(4)  .8033(3)  .0364(9) Uani d . 1 . . C
  H6A  -.5802  .2142  .7659  .044 Uiso calc R 1 . . H
  H6B  -.4679  .1914  .8668  .044 Uiso calc R 1 . . H
  C7  -.6011(4)  .0055(4)  .8362(3)  .0290(8) Uani d . 1 . . C
  H7A  -.5367  -.0601  .8813  .035 Uiso calc R 1 . . H
  H7B  -.6354  -.0515  .7727  .035 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  .0216(3)  .0265(3)  .0207(3)  .0009(2)  .0092(2)  .0007(2)
  S1  .0275(5)  .0297(5)  .0250(4)  .0024(4)  .0138(3)  .0023(3)
  N1  .0205(15)  .0282(15)  .0210(13)  .0000(12)  .0069(11)  -.0015(11)
  O1  .0546(12)  .0493(11)  .0569(11)  -.0025(9)  .0247(9)  .0042(9)
  O2  .0363(15)  .0558(17)  .0247(11)  .0112(13)  .0046(10)  -.0077(11)
  O3  .0285(15)  .0479(16)  .0265(11)  .0077(12)  .0073(10)  -.0024(10)
  O1W  .0324(14)  .0287(13)  .0346(12)  .0028(11)  .0150(10)  .0046(10)
  O2W  .0403(16)  .0416(14)  .0226(11)  -.0130(12)  .0079(10)  -.0030(10)
  C1  .0245(19)  .0338(19)  .0229(15)  .0009(16)  .0038(14)  .0003(13)
  C2  .0196(18)  .0317(18)  .0369(18)  .0006(15)  .0057(15)  .0007(15)
  C3  .0284(19)  .0221(16)  .0368(17)  -.0057(15)  .0173(15)  -.0035(14)
  C4  .034(2)  .0355(18)  .0218(16)  -.0034(17)  .0090(15)  -.0030(14)
  C5  .0218(19)  .0322(18)  .0262(16)  -.0014(14)  .0035(14)  -.0005(13)
  C6  .035(2)  .0319(19)  .046(2)  -.0029(17)  .0221(17)  -.0083(16)
  C7  .030(2)  .0265(17)  .0334(18)  .0057(15)  .0161(15)  .0009(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 N1 3_556 2.102(3) ?
  Zn1 N1 . 2.102(3) ?
  Zn1 O1W . 2.114(2) ?
  Zn1 O1W 3_556 2.114(2) ?
  Zn1 O2W 3_556 2.167(2) ?
  Zn1 O2W . 2.167(2) ?
  S1 O1 . 1.432(3) ?
  S1 O2 . 1.452(3) ?
  S1 O3 . 1.469(3) ?
  S1 C7 . 1.776(4) ?
  N1 C5 . 1.336(4) ?
  N1 C1 . 1.347(4) ?
  C1 C2 . 1.372(5) ?
  C2 C3 . 1.386(5) ?
  C3 C4 . 1.387(5) ?
  C3 C6 . 1.506(5) ?
  C4 C5 . 1.377(5) ?
  C6 C7 . 1.518(5) ?
_cod_database_code 2011230