#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100157.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_2100157 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 381 _journal_page_last 386 _publ_section_title ; Sr(OH)2.8H2O ; _space_group_IT_number 130 _symmetry_space_group_name_Hall 'P 4ab 2n -1ab' _symmetry_space_group_name_H-M 'P 4/n c c :1' _[local]_cod_cif_authors_sg_H-M 'P 4/n c c' loop_ _publ_author_name 'Ricci, John S.' 'Stevens, Raymond C.' 'McMullan, Richard K.' 'Klooster, Wim T.' _chemical_formula_sum 'H18 O10 Sr' _chemical_formula_structural 'Sr(OH)2.8H2O' _chemical_formula_weight 265.76 _symmetry_cell_setting 'tetragonal' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '-y,x,-z' 'y,-x,-z' '-x,y,1/2+z' 'x,-y,1/2+z' 'y,x,1/2-z' '-y,-x,1/2-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,-z' '1/2-y,1/2+x,z' '1/2+y,1/2-x,z' '1/2-x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2-z' '1/2-y,1/2-x,1/2+z' '1/2+y,1/2+x,1/2+z' _cell_length_a 8.9840(10) _cell_length_b 8.9840(10) _cell_length_c 11.517(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 929.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature '20 K' _exptl_crystal_density_diffrn 1.8990(10) _diffrn_ambient_temperature 20 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_thermal_displace_type Sr 0.00000 0.00000 0.25000 1.0000 d ? Uij O1 0.00000 0.50000 0.09518(9) 1.0000 d ? Uij O2 0.00000 0.50000 0.34096(9) 1.0000 d ? Uij O3 0.09543(6) 0.22219(7) 0.12549(5) 1.0000 d ? Uij O4 0.09587(6) 0.22366(7) 0.87655(5) 1.0000 d ? Uij H1 0.0000 0.5000 0.0112(2) 1.0000 d ? Uij H2 0.0000 0.5000 0.2574(2) 1.0000 d ? Uij H3 0.05440(10) 0.32590(10) 0.12010(10) 1.0000 d ? Uij H4 0.20300(10) 0.2374(2) 0.13270(10) 1.0000 d ? Uij H5 0.05540(10) 0.32660(10) 0.86230(10) 1.0000 d ? Uij H6 0.08920(10) 0.20960(10) 0.96020(10) 1.0000 d ? Uij 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 Sr 0.0021(2) 0.0021(2) 0.0030(3) 0.0002(4) 0.0000 0.0000 O1 0.0059(2) 0.0059(2) 0.0064(5) 0.0000 0.0000 0.0000 O2 0.0062(3) 0.0062(3) 0.0056(5) 0.0000 0.0000 0.0000 O3 0.0063(3) 0.0056(3) 0.0081(2) -0.0002(2) 0.0005(2) 0.0010(2) O4 0.0068(3) 0.0048(3) 0.0075(3) 0.0003(2) -0.0004(2) -0.0005(2) H1 0.0255(6) 0.0255(6) 0.0108(9) 0.0000 0.0000 0.0000 H2 0.0259(6) 0.0259(6) 0.0114(9) 0.0000 0.0000 0.0000 H3 0.0187(5) 0.0141(5) 0.0214(5) 0.0042(4) -0.0001(4) 0.0002(3) H4 0.0122(5) 0.0227(5) 0.0269(5) -0.0001(4) -0.0018(3) 0.0015(4) H5 0.0202(5) 0.0138(5) 0.0199(4) 0.0039(4) -0.0006(4) 0.0009(3) H6 0.0280(5) 0.0229(5) 0.0140(4) 0.0007(4) 0.0005(4) 0.0022(4) 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 Sr O3 . . 2.6031(6) yes Sr O4 . . 2.6275(6) yes O3 O4 . ? 3.0810(10) yes O3 O4 . ? 3.0830(10) yes O3 O3 . ? 3.2890(10) yes O3 O4 . ? 3.3640(10) yes O4 O4 . ? 3.3370(10) yes O1 H1 . . 0.967(2) yes O2 H2 . . 0.963(2) yes O3 H3 . . 1.0040(10) yes O3 H4 . . 0.9800(10) yes O4 H5 . . 1.0070(10) yes O4 H6 . . 0.9740(10) yes