#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013843.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_2013843 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m129 _journal_page_last m133 _publ_section_title ; RbCr^III^(C~2~O~4~)~2~.2H~2~O, Cs~2~Mg(C~2~O~4~)~2~.4H~2~O and Rb~2~Cu^II^(C~2~O~4~)~2~.2H~2~O: three new complex oxalate hydrates ; _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 'Kolitsch, Uwe' _chemical_name_common 'Dicaesium magnesium oxalate tetrahydrate' _chemical_formula_moiety 'C4 H8 Cs2 Mg O12' _chemical_formula_sum 'C4 H8 Cs2 Mg O12' _chemical_formula_iupac '[Cs2 Mg (C2 O4)2 (H2 O)4]' _chemical_formula_weight 538.23 _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 17.045(3) _cell_length_b 7.3680(10) _cell_length_c 13.588(3) _cell_angle_alpha 90 _cell_angle_beta 128.61(3) _cell_angle_gamma 90 _cell_volume 1333.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.681 _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 Cs 0.152825(10) 0.316641(18) 0.107435(12) 0.03296(6) Uani d . 1 . . Cs Mg 0.0000 0.33317(11) 0.2500 0.02091(18) Uani d S 1 . . Mg C1 0.12842(14) 0.1839(3) 0.49764(18) 0.0241(4) Uani d . 1 . . C C2 0.15869(13) 0.0878(2) 0.42361(18) 0.0233(4) Uani d . 1 . . C O1 0.06078(11) 0.30331(18) 0.43747(13) 0.0269(3) Uani d . 1 . . O O2 0.17076(12) 0.1346(3) 0.60756(14) 0.0400(4) Uani d . 1 . . O O3 0.22516(12) -0.0283(2) 0.47684(15) 0.0377(4) Uani d . 1 . . O O4 0.10857(11) 0.13669(19) 0.30969(13) 0.0273(3) Uani d . 1 . . O OW5 0.09999(13) 0.5245(2) 0.28078(17) 0.0355(4) Uani d . 1 . . O OW6 -0.03594(13) 0.1615(2) -0.15258(16) 0.0343(3) Uani d . 1 . . O H1 0.083(3) 0.628(5) 0.252(3) 0.056(9) Uiso d . 1 . . H H2 0.153(3) 0.529(5) 0.347(3) 0.069(11) Uiso d . 1 . . H H3 -0.077(2) 0.161(4) -0.137(3) 0.051(9) Uiso d . 1 . . H H4 -0.053(2) 0.083(4) -0.196(3) 0.042(8) Uiso 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 Cs 0.03167(9) 0.03670(9) 0.02957(9) -0.00206(5) 0.01865(7) -0.00134(5) Mg 0.0214(4) 0.0205(4) 0.0192(4) 0.000 0.0119(4) 0.000 C1 0.0212(9) 0.0290(9) 0.0204(9) -0.0024(7) 0.0122(8) -0.0027(7) C2 0.0205(8) 0.0238(8) 0.0231(9) -0.0010(7) 0.0125(7) -0.0013(7) O1 0.0286(7) 0.0295(7) 0.0231(7) 0.0049(5) 0.0164(6) -0.0004(5) O2 0.0354(8) 0.0587(10) 0.0221(7) 0.0106(8) 0.0160(7) 0.0084(7) O3 0.0315(8) 0.0420(9) 0.0309(8) 0.0158(7) 0.0152(7) 0.0046(7) O4 0.0309(7) 0.0277(7) 0.0230(7) 0.0052(6) 0.0167(6) 0.0011(5) OW5 0.0258(8) 0.0288(8) 0.0343(9) -0.0035(6) 0.0101(7) 0.0068(7) OW6 0.0405(9) 0.0304(8) 0.0340(9) -0.0048(7) 0.0242(8) -0.0055(7) 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 Cs O2 7_556 3.104(2) yes Cs O3 4 3.1486(16) yes Cs OW6 . 3.155(2) yes Cs O1 2 3.2962(16) yes Cs O1 6_565 3.3338(15) yes Cs O2 6 3.339(2) yes Cs OW5 . 3.3694(19) yes Cs O3 6 3.4514(18) yes Cs O4 . 3.5309(15) yes Mg OW5 2 2.0439(17) yes Mg OW5 . 2.0439(17) no Mg O4 2 2.0748(16) yes Mg O4 . 2.0748(16) no Mg O1 2 2.0778(16) yes Mg O1 . 2.0778(16) no C1 O2 . 1.240(2) yes C1 O1 . 1.263(2) yes C1 C2 . 1.558(3) yes C2 O3 . 1.231(2) yes C2 O4 . 1.267(2) yes OW5 H1 . 0.82(4) no OW5 H2 . 0.78(4) no OW6 H3 . 0.84(3) no OW6 H4 . 0.74(3) no