#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011148.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_2011148
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  771
_journal_page_last  774
_publ_section_title
;
 Three new Zn^II^ sulfate complexes
;
loop_
_publ_author_name
  "Harvey, Miguel"
  "Baggio, Sergio"
  "Mombr\'u, Alvaro"
  "Baggio, Ricardo"
_chemical_formula_moiety  'C10 H12 N2 S O6 Zn'
_chemical_formula_sum  'C10 H12 N2 O6 S Zn'
_chemical_formula_iupac  '[Zn (SO4 ) (C10 H8 N2) (H2 O)2 ]'
_chemical_formula_weight  353.65
_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  15.421(3)
_cell_length_b  12.701(3)
_cell_length_c  6.6940(10)
_cell_angle_alpha  90.00
_cell_angle_beta  102.13(3)
_cell_angle_gamma  90.00
_cell_volume  1281.8(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.833
_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
  Zn  .0000  .27590(3)  .2500  .02180(16) Uani d S 1 . . Zn
  S  .0000  .34307(7)  -.2500  .0221(2) Uani d S 1 . . S
  O1  -.02369(16)  .27637(15)  -.0897(3)  .0337(5) Uani d . 1 . . O
  O2  -.07592(14)  .41057(15)  -.3428(3)  .0319(5) Uani d . 1 . . O
  N1  -.08714(15)  .14648(17)  .2239(3)  .0212(5) Uani d . 1 . . N
  C1  -.17580(19)  .1532(2)  .1948(4)  .0281(6) Uani d . 1 . . C
  H1  -.2019  .2195  .1851  .034 Uiso calc R 1 . . H
  C2  -.2297(2)  .0655(3)  .1788(5)  .0347(7) Uani d . 1 . . C
  H2  -.2909  .0724  .1603  .042 Uiso calc R 1 . . H
  C3  -.1905(2)  -.0324(2)  .1908(5)  .0349(7) Uani d . 1 . . C
  H3  -.2252  -.0929  .1803  .042 Uiso calc R 1 . . H
  C4  -.0994(2)  -.0401(2)  .2187(4)  .0287(6) Uani d . 1 . . C
  H4  -.0720  -.1057  .2263  .034 Uiso calc R 1 . . H
  C5  -.04939(17)  .05134(19)  .2350(4)  .0206(5) Uani d . 1 . . C
  O1W  -.09831(15)  .38539(15)  .2556(3)  .0266(4) Uani d D 1 . . O
  H1WA  -.090(3)  .391(3)  .371(4)  .043(11) Uiso d D 1 . . H
  H1WB  -.090(2)  .438(2)  .211(4)  .037(11) Uiso d 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
  Zn  .0244(3)  .0146(2)  .0275(3)  .000  .00815(18)  .000
  S  .0353(5)  .0153(4)  .0181(4)  .000  .0108(4)  .000
  O1  .0560(14)  .0290(11)  .0175(10)  -.0181(10)  .0111(9)  -.0009(8)
  O2  .0380(12)  .0280(11)  .0309(11)  .0094(9)  .0101(10)  -.0037(9)
  N1  .0252(12)  .0188(10)  .0204(11)  -.0021(9)  .0062(9)  .0011(8)
  C1  .0260(14)  .0295(15)  .0291(15)  .0031(12)  .0064(12)  .0030(12)
  C2  .0234(14)  .0470(17)  .0339(17)  -.0067(14)  .0062(13)  .0016(14)
  C3  .0377(16)  .0347(15)  .0324(15)  -.0166(14)  .0075(13)  -.0003(13)
  C4  .0385(16)  .0214(13)  .0261(14)  -.0046(12)  .0067(12)  .0015(11)
  C5  .0265(14)  .0195(12)  .0161(11)  -.0022(10)  .0049(10)  -.0001(10)
  O1W  .0338(12)  .0193(10)  .0272(11)  .0042(9)  .0080(9)  .0032(9)
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
  Zn O1W 6_556 2.063(2) N
  Zn O1W . 2.063(2) Y
  Zn N1 . 2.107(2) Y
  Zn N1 6_556 2.107(2) N
  Zn O1 6_556 2.226(2) N
  Zn O1 . 2.226(2) Y
  S O1 6 1.472(2) Y
  S O1 . 1.472(2) Y
  S O2 6 1.478(2) Y
  S O2 . 1.478(2) Y
  N1 C5 . 1.337(3) N
  N1 C1 . 1.343(4) N
  C1 C2 . 1.380(4) N
  C1 H1 .  .9300 N
  C2 C3 . 1.378(5) N
  C2 H2 .  .9300 N
  C3 C4 . 1.382(4) N
  C3 H3 .  .9300 N
  C4 C5 . 1.386(4) N
  C4 H4 .  .9300 N
  C5 C5 6_556 1.494(5) N
  O1W H1WA .  .76(2) N
  O1W H1WB .  .76(2) N