#------------------------------------------------------------------------------
#$Date: 2022-07-05 14:43:21 +0200 (Tue 05 de Jul de 2022) $
#$Revision: 276568 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/72/1567223.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_1567223
loop_
_publ_author_name
'Shova, S.'
'Novitsky, G.'
'Gdaniec, M.'
'Simonov, Yu. A.'
'Shafransky, V.'
'Turta, C.'
_publ_section_title
;
 Synthesis and Structure of Tetraaqua-bis(2-Formylphenoxyacetato)Zinc(II)
 Dihydrate
;
_journal_issue                   6
_journal_name_full               'Russian Journal of Coordination Chemistry'
_journal_page_first              387
_journal_page_last               392
_journal_paper_doi               10.1023/A:1011383607873
_journal_volume                  27
_journal_year                    2001
_chemical_formula_moiety         'C18 H22 O12 Zn, 2(H2 O)'
_chemical_formula_sum            'C18 H26 O14 Zn'
_chemical_formula_weight         531.76
_chemical_name_systematic
;
Tetraaqua-bis(2-formylphenoxyacetato)zinc(II) dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'manually at INEOS RAS'
_cell_angle_alpha                90
_cell_angle_beta                 116.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.254(5)
_cell_length_b                   6.952(1)
_cell_length_c                   13.951(3)
_cell_volume                     2193.7(9)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1104
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_ref         0.090
_cod_data_source_file            R20old.cif
_cod_data_source_block           global
_cod_original_cell_volume        2193.7(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567223
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn Zn 0 0 0 0.027(1)
O(1w) O -0.0232(1) -0.1742(2) 0.0977(1) 0.044(1)
O(2w) O 0.0737(1) -0.1764(2) 0.0411(1) 0.035(1)
O(3w) O -0.1009(1) -0.0506(3) 0.1724(2) 0.050(1)
O(1) O 0.1451(1) 0.3786(2) 0.2803(1) 0.034(1)
O(2) O -0.0106(1) 0.4322(2) 0.1065(1) 0.038(1)
O(3) O 0.0485(1) 0.1778(2) 0.1346(1) 0.033(1)
O(4) O 0.3174(1) 0.3839(3) 0.4640(1) 0.044(1)
C(1) C 0.2398(1) 0.3758(2) 0.2865(1) 0.027(1)
C(2) C 0.1782(1) 0.3823(3) 0.2250(1) 0.028(1)
C(3) C 0.1541(1) 0.3892(3) 0.1137(2) 0.035(1)
C(4) C 0.1914(1) 0.3851(3) 0.0648(2) 0.039(1)
C(5) C 0.2522(1) 0.3765(3) 0.1241(2) 0.038(1)
C(6) C 0.2764(1) 0.3729(3) 0.2347(2) 0.032(1)
C(7) C 0.2650(1) 0.3799(3) 0.4030(2) 0.034(1)
C(8) C 0.0882(1) 0.4694(3) 0.2328(2) 0.034(1)
C(9) C 0.0382(1) 0.3479(3) 0.1511(1) 0.027(1)
