#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/46/2014666.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_2014666 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first m58 _journal_page_last m60 _publ_section_title ; catena-Poly[[diaquacobalt(II)]-\m-oxalato] ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Bacsa, John' 'Eve, Desmond' 'Dunbar, Kim R.' _chemical_name_common 'cobalt oxalate dihydrate' _chemical_formula_moiety 'C2 H4 Co O6' _chemical_formula_sum 'C2 H4 Co O6' _chemical_formula_iupac '[Co (C2 O4) (H2 O)2]' _chemical_formula_weight 182.98 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 11.707(2) _cell_length_b 5.4487(10) _cell_length_c 9.6477(19) _cell_angle_alpha 90.00 _cell_angle_beta 126.155(8) _cell_angle_gamma 90.00 _cell_volume 496.89(17) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 2.446 _diffrn_ambient_temperature 298(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 Co 0.5000 0.07229(10) 0.7500 0.0092(2) Uani d S 1 . . Co O1 0.4127(2) 0.3672(4) 0.5768(3) 0.0101(5) Uani d . 1 . . O O2 0.4122(2) 0.7782(4) 0.5769(3) 0.0101(5) Uani d . 1 . . O O3 0.3249(2) 0.0646(4) 0.7572(3) 0.0114(5) Uani d D 1 . . O C1 0.4487(3) 0.5748(5) 0.6492(4) 0.0087(6) Uani d . 1 . . C H1 0.235(3) 0.111(9) 0.650(4) 0.041(14) Uiso d D 1 . . H H2 0.339(6) 0.136(10) 0.859(4) 0.048(15) Uiso d D 1 . . H 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 Co 0.0115(3) 0.0058(3) 0.0093(3) 0.000 0.0055(3) 0.000 O1 0.0120(10) 0.0069(10) 0.0091(10) -0.0005(8) 0.0049(9) -0.0009(8) O2 0.0127(11) 0.0078(10) 0.0086(10) -0.0001(8) 0.0057(9) -0.0007(8) O3 0.0109(11) 0.0137(12) 0.0081(10) 0.0026(8) 0.0047(9) -0.0009(8) C1 0.0077(14) 0.0102(14) 0.0091(15) -0.0006(11) 0.0055(13) -0.0012(10) 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 Co O3 . 2.093(2) yes Co O2 1_545 2.095(2) yes Co O1 . 2.099(2) yes O1 C1 . 1.264(4) yes O2 C1 . 1.243(4) yes C1 C1 2_656 1.571(6) yes O3 H1 . 0.98(4) no O3 H2 . 0.98(4) no _cod_database_code 2014666