#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$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
loop_
_publ_author_name
'Harvey, Miguel'
'Baggio, Sergio'
'Mombr\'u, Alvaro'
'Baggio, Ricardo'
_publ_section_title
;
 Three new Zn^II^ sulfate complexes
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              771
_journal_page_last               774
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn (SO4 ) (C10 H8 N2) (H2 O)2 ]'
_chemical_formula_moiety         'C10 H12 N2 S O6 Zn'
_chemical_formula_sum            'C10 H12 N2 O6 S Zn'
_chemical_formula_weight         353.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.421(3)
_cell_length_b                   12.701(3)
_cell_length_c                   6.6940(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1281.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.833
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011148
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'
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