#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012446.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_2012446 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i14 _journal_page_last i15 _publ_section_title ; \b-Sm(OH)~2~Cl : a new lamellar variety ; loop_ _publ_author_name 'Jouve, Cyril' 'Marrot, Jerome' 'Riou, Didier' _chemical_formula_sum 'Cl H2 O2 Sm' _[local]_cod_chemical_formula_sum_orig 'H2 Cl O2 Sm' _chemical_formula_weight 219.5 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n m a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 12.6014(14) _cell_length_b 3.7706(4) _cell_length_c 6.2740(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 298.11(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 4.892 _diffrn_ambient_temperature 296(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 Sm .06096(3) .7500 .24830(6) .00993(19) Uani d S 1 . . Sm Cl .21914(14) 1.2500 .4122(3) .0171(4) Uani d S 1 . . Cl O1 .0813(4) .2500 .0018(9) .0121(10) Uani d SD 1 . . O O2 -.0437(3) .2500 .3660(8) .0118(11) Uani d SD 1 . . O H1 .146(3) .2500 -.057(13) .020 Uiso d SD 1 . . H H2 -.108(3) .2500 .311(14) .020 Uiso d SD 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 Sm .0126(2) .0068(3) .0104(2) .000 -.00185(14) .000 Cl .0143(7) .0155(8) .0217(9) .000 -.0024(8) .000 O1 .008(2) .014(3) .014(2) .000 .0010(19) .000 O2 .011(2) .015(3) .009(3) .000 .0005(19) .000 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 Sm O1 5_565 2.383(5) yes Sm O2 . 2.416(3) yes Sm O2 1_565 2.416(3) yes Sm O2 5_566 2.430(5) yes Sm O1 . 2.452(4) yes Sm O1 1_565 2.452(4) yes Sm Cl . 2.9301(15) yes Sm Cl 1_545 2.9301(15) yes Sm Sm 1_545 3.7706(4) ? Sm Sm 1_565 3.7706(4) ? Sm Sm 5_565 3.9525(7) ? Sm Sm 5_575 3.9525(7) ? Cl Sm 1_565 2.9301(15) ? O1 Sm 5_565 2.383(5) ? O1 Sm 1_545 2.452(4) ? O1 H1 . .90(2) ? O2 Sm 1_545 2.416(3) ? O2 Sm 5_566 2.430(5) ? O2 H2 . .89(2) ? _cod_database_code 2012446