#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/41/4124100.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_4124100
loop_
_publ_author_name
'Lipton, A.S.'
'Smith, M.D.'
'Adams, R.D.'
'Ellis, P.D.'
_publ_section_title
;
 67Zn solid-state and single-crystal NMR spectroscopy and x-ray structure
 of zinc formate dihydrate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              410
_journal_page_last               414
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C2 H6 O6 Zn'
_chemical_name_systematic        'Zn (H C O2)2 (H2 O)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.63
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.703
_cell_length_b                   7.154
_cell_length_c                   9.315
_cell_volume                     574.829
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Lipton_JACSAT_2002_625.cif
_cod_data_source_block           C2H6O6Zn1
_cod_original_cell_volume        574.8287
_cod_original_formula_sum        'C2 H6 O6 Zn1'
_cod_database_code               4124100
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 1.4355 0.2219 0.9221 1 0.0
O6 O-2 1.4132 0.6081 0.8017 1 0.0
H6 H+1 1.3205 0.6041 0.7585 1 0.0
H5 H+1 1.4891 0.6397 0.7442 1 0.0
H1 H-1 1.324 0.013 0.9 1 0.0
C2 C+4 1.0362 -0.2243 1.2742 1 0.0
C1 C+4 1.3237 0.1171 0.9375 1 0.0
H2 H-1 0.942 -0.301 1.204 1 0.0
O5 O-2 1.7184 0.4753 0.9288 1 0.0
Zn2 Zn+2 1.5 0.5 1 1 0.0
O4 O-2 1.0893 -0.2729 1.4008 1 0.0
Zn1 Zn+2 1 0 1 1 0.0
H3 H+1 1.7629 0.4018 0.9525 1 0.0
O1 O-2 1.2091 0.1598 0.9993 1 0.0
H4 H+1 1.743 0.5773 0.9396 1 0.0
O3 O-2 1.0969 -0.1047 1.2026 1 0.0
