#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010730.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_2010730 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 321 _journal_page_last 323 _publ_section_title ; Polymeric tetraaquatris(malonato-O,O')dilanthanum(III) monohydrate ; _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 'Benmerad, Belkacem' 'Guehria-La\"idoudi, Achoura' "Bernardinelli, G\'erald" 'Balegroune, Fadila' _chemical_formula_moiety 'C9 H14 La2 O16 , H2 O' _chemical_formula_sum 'C9 H16 La2 O17' _chemical_formula_iupac '[La2(C3H2O4)3(H2O)4](H2O)' _chemical_formula_weight 674.0 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 19.2890(10) _cell_length_b 7.0740(6) _cell_length_c 14.575(2) _cell_angle_alpha 90.00000 _cell_angle_beta 113.448(9) _cell_angle_gamma 90.00000 _cell_volume 1824.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 2.454 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_occupancy La .736341(6) .697043(15) .339472(8) .01124(6) Uani 1.00000 O1a .79709(10) .5389(3) .22245(12) .0184(6) Uani 1.00000 O2a .70260(11) .3470(3) .29165(13) .0211(7) Uani 1.00000 O3a .73956(10) .9386(3) .47810(11) .0191(6) Uani 1.00000 O4a .83653(11) .4493(3) .45635(12) .0232(7) Uani 1.00000 C1a .81386(12) .6865(3) .18623(15) .0138(7) Uani 1.00000 C2a .85430(15) .6687(4) .11694(18) .0210(9) Uani 1.00000 C3a .68528(12) 1.0448(3) .47374(14) .0147(7) Uani 1.00000 O1b .61430(11) .6843(3) .34857(16) .0308(9) Uani 1.00000 O2b .51775(12) .7108(4) .39250(17) .0410(11) Uani 1.00000 C1b .54734(13) .6482(4) .33680(16) .0205(8) Uani 1.00000 C2b .50000 .5210(6) .25000 .0250(13) Uani 1.00000 O1w .63229(10) .6875(3) .15540(13) .0203(7) Uani 1.00000 O2w .86967(12) .8240(3) .41797(15) .0274(8) Uani 1.00000 O3w .5229(5) 1.1101(12) .1380(7) .089(6) Uani .501(11) H2a1 .867(3) .792(5) .093(3) .038(11) Uiso 1.00000 H2a2 .906(3) .615(7) .150(3) .042(11) Uiso 1.00000 H2b1 .535(3) .436(6) .229(3) .047(11) Uiso 1.00000 H1w1 .5773(16) .694(5) .143(3) .055(14) Uiso 1.00000 H1w2 .642(2) .780(5) .108(3) .043(11) Uiso 1.00000 H2w1 .881(3) .965(5) .405(4) .066(14) Uiso 1.00000 H2w2 .916(3) .772(7) .476(4) .11(3) Uiso 1.00000 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 La .01388(6) .01033(6) .01061(6) .00076(4) .00603(4) .00009(4) O1a .0267(8) .0140(7) .0192(7) -.0028(6) .0142(6) -.0020(6) O2a .0316(9) .0124(7) .0209(7) -.0032(7) .0120(7) .0011(6) O3a .0230(8) .0187(7) .0156(6) .0086(6) .0078(6) .0019(5) O4a .0327(9) .0252(8) .0167(7) .0082(7) .0152(7) .0037(6) C1a .0172(9) .0125(8) .0125(8) -.0009(7) .0066(7) -.0022(6) C2a .0264(11) .0232(10) .0196(9) -.0120(9) .0158(9) -.0093(8) C3a .0217(9) .0108(8) .0114(7) .0014(7) .0063(7) .0004(6) O1b .0162(8) .0484(13) .0294(10) -.0034(8) .0107(7) -.0018(8) O2b .0223(10) .0743(18) .0285(10) -.0043(10) .0124(8) -.0168(10) C1b .0146(9) .0300(11) .0162(9) .0007(8) .0053(7) .0012(8) C2b .0254(15) .0221(15) .0233(14) .00000 .0053(12) .00000 O1w .0183(8) .0226(8) .0194(7) -.0009(6) .0066(6) .0040(6) O2w .0225(9) .0305(10) .0218(8) -.0062(7) .0010(7) .0032(7) O3w .069(5) .076(6) .138(8) -.018(5) .059(5) -.035(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag La O1a . . 2.669(2) yes La O2a . . 2.5844(17) yes La O3a . . 2.6281(17) yes La O4a . . 2.6625(17) yes La O1b . . 2.412(3) yes La O1w . . 2.6354(16) yes La O2w . . 2.527(2) yes La O1a . 6_655 2.5723(16) yes La O2a . 6_655 2.821(3) yes La O3a . 7_666 2.6877(17) yes O1a C1a . . 1.268(3) yes O2a C1a . 6_645 1.255(3) yes O3a C3a . . 1.270(3) yes O4a C3a . 7_666 1.248(4) yes C1a C2a . . 1.507(5) yes C2a H2a1 . . 1.00(4) no C2a H2a2 . . .99(4) no C2a C3a . 6_645 1.515(3) yes O1b C1b . . 1.259(4) yes O2b C1b . . 1.245(4) yes C1b C2b . . 1.525(4) yes C2b H2b1 . . 1.04(5) no C2b H2b1 . 2_655 1.04(5) no O1w H1w1 . . 1.00(4) no O1w H1w2 . . 1.02(4) no O2w H2w1 . . 1.05(4) no O2w H2w2 . . 1.02(4) no