#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013153.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_2013153 loop_ _publ_author_name 'Baggio, Ricardo' 'Garland, Mar\'ia Teresa' 'Perec, Mireille' _publ_section_title ; A new polymeric phase of zinc(II) oxydiacetate ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m30 _journal_page_last m32 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '[Zn (C4 H4 O5) (H2 O)2] , H2 O' _chemical_formula_moiety 'C4 H8 O7 Zn , H2 O' _chemical_formula_sum 'C4 H10 O8 Zn' _chemical_formula_weight 251.49 _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 _cell_angle_beta 91.350(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1320(10) _cell_length_b 10.3750(10) _cell_length_c 11.1000(10) _cell_measurement_temperature 296(2) _cell_volume 821.10(10) _diffrn_ambient_temperature 296(2) _exptl_crystal_density_diffrn 2.034 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_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 (12 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2013153 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 0.07282(3) 0.10474(2) 0.80326(2) 0.02219(10) Uani d . 1 . . Zn O1 0.29383(19) 0.21703(13) 0.73715(13) 0.0255(3) Uani d . 1 . . O O2 0.4020(2) 0.41137(13) 0.69579(13) 0.0272(3) Uani d . 1 . . O O3 -0.0164(2) 0.29841(14) 0.81713(17) 0.0427(5) Uani d . 1 . . O O4 -0.4139(2) 0.20623(14) 0.97437(14) 0.0328(4) Uani d . 1 . . O O5 -0.1852(2) 0.09755(12) 0.88741(14) 0.0265(3) Uani d . 1 . . O O1W 0.2287(2) 0.11133(15) 0.96890(15) 0.0284(3) Uani d . 1 . . O H1WA 0.331(4) 0.133(2) 0.968(2) 0.033(7) Uiso d . 1 . . H H1WB 0.223(4) 0.052(3) 1.005(2) 0.031(7) Uiso d . 1 . . H O2W -0.0305(3) 0.09360(16) 0.62702(16) 0.0345(4) Uani d . 1 . . O H2WA -0.143(4) 0.103(2) 0.616(2) 0.033(8) Uiso d . 1 . . H H2WB 0.005(4) 0.143(3) 0.588(2) 0.040(9) Uiso d . 1 . . H O3W 0.6081(3) 0.16318(19) 0.59656(18) 0.0417(4) Uani d . 1 . . O H3WA 0.514(6) 0.173(4) 0.651(4) 0.104(14) Uiso d . 1 . . H H3WB 0.616(4) 0.224(3) 0.568(2) 0.034(8) Uiso d . 1 . . H C1 0.2782(3) 0.33781(19) 0.73514(16) 0.0219(4) Uani d . 1 . . C C2 0.1013(3) 0.39856(17) 0.7822(2) 0.0288(5) Uani d . 1 . . C H2A 0.1312 0.4539 0.8504 0.035 Uiso calc R 1 . . H H2B 0.0404 0.4501 0.7198 0.035 Uiso calc R 1 . . H C3 -0.1900(3) 0.32654(19) 0.8696(2) 0.0278(4) Uani d . 1 . . C H3A -0.2750 0.3653 0.8105 0.033 Uiso calc R 1 . . H H3B -0.1722 0.3864 0.9361 0.033 Uiso calc R 1 . . H C4 -0.2699(3) 0.20088(19) 0.91443(17) 0.0232(4) Uani d . 1 . . C 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 0.02146(15) 0.01476(14) 0.03072(16) 0.00053(8) 0.00870(10) 0.00052(8) O1 0.0246(7) 0.0159(7) 0.0365(8) 0.0003(5) 0.0095(6) 0.0024(6) O2 0.0259(7) 0.0175(7) 0.0387(9) -0.0046(5) 0.0096(6) 0.0019(6) O3 0.0350(9) 0.0151(7) 0.0795(12) 0.0003(6) 0.0343(8) 0.0037(7) O4 0.0211(7) 0.0364(9) 0.0413(9) -0.0013(6) 0.0123(6) -0.0056(7) O5 0.0256(7) 0.0196(7) 0.0348(8) 0.0007(5) 0.0115(6) 0.0026(6) O1W 0.0262(9) 0.0247(8) 0.0343(9) -0.0063(7) 0.0028(6) 0.0067(7) O2W 0.0348(10) 0.0352(9) 0.0336(9) -0.0040(7) 0.0036(7) 0.0074(7) O3W 0.0365(10) 0.0377(11) 0.0515(11) 0.0039(8) 0.0131(8) 0.0110(9) C1 0.0239(9) 0.0201(10) 0.0216(9) -0.0010(8) 0.0013(7) 0.0005(7) C2 0.0296(11) 0.0142(10) 0.0430(13) -0.0016(8) 0.0124(9) 0.0021(8) C3 0.0229(10) 0.0211(10) 0.0397(12) 0.0061(8) 0.0089(8) -0.0009(9) C4 0.0186(9) 0.0258(10) 0.0250(10) -0.0009(8) 0.0007(7) -0.0011(8) 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 O2 2_546 2.0143(14) y Zn1 O2W . 2.0775(18) y Zn1 O5 . 2.0848(14) y Zn1 O1 . 2.1058(13) y Zn1 O3 . 2.1143(15) y Zn1 O1W . 2.1272(17) y O1 C1 . 1.258(2) y O2 C1 . 1.254(2) y O3 C2 . 1.396(2) y O3 C3 . 1.412(2) y O4 C4 . 1.238(2) y O5 C4 . 1.270(2) y O1W H1WA . 0.77(3) ? O1W H1WB . 0.74(3) ? O2W H2WA . 0.82(3) ? O2W H2WB . 0.73(3) ? O3W H3WA . 0.92(5) ? O3W H3WB . 0.71(3) ? C1 C2 . 1.514(3) ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 C4 . 1.511(3) ? C3 H3A . 0.9700 ? C3 H3B . 0.9700 ?