#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013277.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_2013277 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first m175 _journal_page_last m177 _publ_section_title ; Polymeric hexaaquahexakis(\m~3~-2,2'-oxydiacetato)trizinc(II)digadolinium(III) dodecahydrate ; loop_ _publ_author_name "Baggio, Ricardo" "Perec, Mireille" "Garland, Maria Teresa" _chemical_formula_moiety 'C24 H36 Gd2 O36 Zn3, 12H2 O' _chemical_formula_sum 'C24 H60 Gd2 O48 Zn3' _chemical_formula_iupac '[Zn3 Gd2 (C4 H4 O5)6 (H2 O)6], 12H2 O' _chemical_formula_weight 1627.33 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6/m c c' _symmetry_space_group_name_Hall '-P 6 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z' 'y, -x+y, z' 'x-y, x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z' '-y, x-y, -z' '-x+y, -x, -z' 'y, x, -z-1/2' 'x-y, -y, -z-1/2' '-x, -x+y, -z-1/2' '-y, -x, -z-1/2' '-x+y, y, -z-1/2' 'x, x-y, -z-1/2' _cell_length_a 14.5104(11) _cell_length_b 14.5104(11) _cell_length_c 15.7725(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2876.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.879 _diffrn_ambient_temperature 293(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 Gd 0.6667 0.3333 0.2500 0.02765(17) Uani d S 1 . . Gd Zn 1.0000 0.5000 0.5000 0.0302(2) Uani d S 1 . . Zn O1 0.80431(19) 0.41954(17) 0.35441(15) 0.0412(5) Uani d . 1 . . O O2 0.9450(2) 0.56231(18) 0.40957(17) 0.0623(8) Uani d . 1 . . O O3 0.76513(13) 0.5303(3) 0.2500 0.0407(7) Uani d S 1 . . O C1 0.8681(3) 0.5181(2) 0.3600(2) 0.0432(7) Uani d . 1 . . C C2 0.8491(3) 0.5902(3) 0.3049(3) 0.0733(14) Uani d . 1 . . C H2A 0.8324 0.6350 0.3398 0.088 Uiso calc R 1 . . H H2B 0.9128 0.6358 0.2726 0.088 Uiso calc R 1 . . H O1W 0.8555(2) 0.3483(2) 0.5000 0.0408(7) Uiso d S 1 . . O H1W 0.829(4) 0.367(4) 0.543(3) 0.111(18) Uiso d . 1 . . H O2WA 0.803(3) 1.033(3) 0.5000 0.150(7) Uiso d SP 0.29(2) . . O O2WB 0.733(3) 0.920(4) 0.5000 0.150(7) Uiso d SP 0.241(19) . . O O2WC 0.769(3) 0.977(3) 0.451(3) 0.150(7) Uiso d P 0.198(15) . . O O2WD 0.845(3) 0.984(2) 0.311(3) 0.150(7) Uiso d P 0.167(11) . . O O2WE 0.923(3) 1.073(3) 0.379(3) 0.150(7) Uiso d P 0.148(14) . . O 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 Gd 0.03199(19) 0.03199(19) 0.0190(2) 0.01599(10) 0.000 0.000 Zn 0.0271(3) 0.0366(4) 0.0237(4) 0.0135(3) 0.000 0.000 O1 0.0421(12) 0.0409(11) 0.0356(12) 0.0169(10) -0.0127(10) 0.0003(9) O2 0.0581(16) 0.0468(13) 0.0652(16) 0.0136(12) -0.0350(13) 0.0054(12) O3 0.0461(14) 0.0360(16) 0.0366(17) 0.0180(8) -0.0157(10) 0.000 C1 0.0402(16) 0.0432(17) 0.0387(16) 0.0153(14) -0.0145(13) -0.0004(14) C2 0.071(3) 0.0424(19) 0.085(3) 0.0120(18) -0.052(2) 0.0013(19) 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 Gd O1 24_556 2.402(2) ? Gd O1 3_665 2.402(2) ? Gd O1 . 2.402(2) Y Gd O1 22_666 2.402(2) ? Gd O1 23_656 2.402(2) ? Gd O1 2_655 2.402(2) ? Gd O3 3_665 2.475(3) ? Gd O3 2_655 2.475(3) ? Gd O3 . 2.475(3) Y Zn O2 16_556 2.052(2) ? Zn O2 . 2.052(2) Y Zn O2 4_765 2.052(2) ? Zn O2 13_766 2.052(2) ? Zn O1W 13_766 2.152(3) ? Zn O1W . 2.152(3) Y O1 C1 . 1.259(4) Y O2 C1 . 1.246(3) Y O3 C2 . 1.390(4) Y O3 C2 23_656 1.390(4) ? C1 C2 . 1.488(4) Y C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? O1W H1W . 0.88(5) ?