#------------------------------------------------------------------------------ #$Date: 2022-07-05 15:43:21 +0300 (Tue, 05 Jul 2022) $ #$Revision: 276568 $ #$URL: file:///home/coder/svn-repositories/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)