#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200782.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_2200782
loop_
_publ_author_name
'Blake, Alexander J.'
'Cooke, Paul A.'
'Hubberstey, Peter'
'Sampson, Claire L.'
_publ_section_title
;
Zinc(II) sulfate tetrahydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i109
_journal_page_last               i111
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn (S O4) (H2 O)4]2'
_chemical_formula_moiety         'H16 O16 S2 Zn2'
_chemical_formula_sum            'H16 O16 S2 Zn2'
_chemical_formula_weight         467.05
_chemical_name_common
;
zinc(II) sulfate tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.26(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.904(3)
_cell_length_b                   13.519(6)
_cell_length_c                   7.883(6)
_cell_measurement_temperature    150(2)
_cell_volume                     629.2(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.465
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 .43030(19) .39673(9) .28136(15) .0106(4) Uani d . 1 . . Zn
S1 .3058(4) .39213(19) .6765(3) .0092(6) Uani d . 1 . . S
O11 .2461(11) .4269(5) .5047(9) .0114(15) Uani d . 1 . . O
O12 .4980(12) .4499(5) .7438(9) .0140(16) Uani d D 1 . . O
O13 .3669(12) .2875(5) .6757(9) .0124(16) Uani d . 1 . . O
O14 .1080(11) .4078(5) .7876(9) .0115(15) Uani d . 1 . . O
O1 .3173(12) .2508(5) .2833(9) .0139(16) Uani d D 1 . . O
H11 .249(17) .236(7) .196(9) .021 Uiso d D 1 . . H
H12 .404(15) .205(5) .305(13) .021 Uiso d D 1 . . H
O2 .7276(12) .3591(5) .4138(9) .0135(16) Uani d D 1 . . O
H21 .817(15) .314(6) .430(10) .020 Uiso d D 1 . . H
H22 .673(17) .378(7) .506(6) .020 Uiso d D 1 . . H
O3 .1325(13) .4221(5) .1464(9) .0145(16) Uani d D 1 . . O
H31 .064(18) .474(4) .159(11) .022 Uiso d D 1 . . H
H32 .159(19) .415(7) .045(3) .022 Uiso d D 1 . . H
O4 .6135(13) .3754(5) .0582(9) .0149(17) Uani d D 1 . . O
H41 .683(18) .323(5) .058(12) .022 Uiso d D 1 . . H
H42 .584(19) .391(8) -.040(5) .022 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
Zn1 .0099(6) .0093(6) .0127(6) -.0006(5) -.0004(4) -.0006(5)
S1 .0096(12) .0069(12) .0112(13) -.0002(10) -.0017(9) .0006(11)
O11 .011(4) .014(4) .009(4) -.003(3) .001(3) -.007(3)
O12 .020(4) .006(3) .016(4) -.004(3) -.008(3) .002(3)
O13 .013(4) .009(4) .015(4) -.002(3) .001(3) .000(3)
O14 .010(3) .008(3) .016(4) .000(3) .002(3) -.003(3)
O1 .014(4) .012(4) .016(4) .006(3) -.007(3) .002(3)
O2 .016(4) .014(4) .011(4) .006(3) .000(3) -.002(3)
O3 .020(4) .013(4) .011(4) .006(3) .000(3) .001(3)
O4 .020(4) .013(4) .011(4) .008(3) .002(3) .000(3)
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 . 2.083(8) yes
Zn1 O2 . 2.101(7) yes
Zn1 O3 . 2.080(8) yes
Zn1 O4 . 2.089(7) yes
Zn1 O11 . 2.113(7) yes
Zn1 O12 3_666 2.125(7) yes
S1 O11 . 1.475(7) yes
S1 O12 . 1.475(7) yes
S1 O13 . 1.460(7) yes
S1 O14 . 1.479(7) yes