#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/01/2100155.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_2100155 loop_ _publ_author_name 'Ricci, John S.' 'Stevens, Raymond C.' 'McMullan, Richard K.' 'Klooster, Wim T.' _publ_section_title ; Sr(OH)2.8H2O ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 381 _journal_page_last 386 _journal_volume 61 _journal_year 2005 _chemical_formula_structural Sr(OH)2.8H2O _chemical_formula_sum 'H18 O10 Sr' _chemical_formula_weight 265.76 _space_group_IT_number 130 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4ab 2n -1ab' _symmetry_space_group_name_H-M 'P 4/n c c :1' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 8.9990(10) _cell_length_b 8.9990(10) _cell_length_c 11.566(2) _cell_measurement_temperature 200 _cell_volume 936.6(4) _diffrn_ambient_temperature 200 _exptl_crystal_density_diffrn 1.8850(10) _[local]_cod_cif_authors_sg_H-M 'P 4/n c c' _cod_depositor_comments ; The following automatic conversions were performed: '_cell_measurement_temperature' value '200 K' was changed to '200' - the value should be numeric and without a unit designator. '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 11 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2100155 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 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 0.0080(2) 0.0080(2) 0.0104(4) -0.0001(5) 0.0000 0.0000 O1 0.0147(4) 0.0147(4) 0.0137(6) 0.0000 0.0000 0.0000 O2 0.0156(4) 0.0156(4) 0.0132(6) 0.0000 0.0000 0.0000 O3 0.0152(4) 0.0138(4) 0.0203(3) -0.0003(3) 0.0018(2) 0.0004(2) O4 0.0161(4) 0.0124(4) 0.0188(4) 0.0010(3) -0.0016(2) -0.0027(2) H1 0.0321(7) 0.0321(7) 0.0192(12) 0.0000 0.0000 0.0000 H2 0.0344(8) 0.0344(8) 0.0198(11) 0.0000 0.0000 0.0000 H3 0.0261(7) 0.0226(8) 0.0297(7) 0.0039(5) 0.0016(5) 0.0011(4) H4 0.0225(6) 0.0316(7) 0.0371(7) 0.0002(5) -0.0007(5) 0.0004(5) H5 0.0269(7) 0.0201(7) 0.0281(6) 0.0029(5) -0.0017(5) -0.0008(4) H6 0.0348(7) 0.0310(7) 0.0266(6) -0.0003(6) 0.0003(5) 0.0014(6) 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 ? Uani O1 0.00000 0.50000 0.09559(12) 1.0000 d ? Uani O2 0.00000 0.50000 0.34153(12) 1.0000 d ? Uani O3 0.09520(9) 0.22224(9) 0.12583(6) 1.0000 d ? Uani O4 0.09536(9) 0.22369(9) 0.87663(6) 1.0000 d ? Uani H1 0.0000 0.5000 0.0125(2) 1.0000 d ? Uani H2 0.0000 0.5000 0.2583(2) 1.0000 d ? Uani H3 0.0544(2) 0.3257(2) 0.12040(10) 1.0000 d ? Uani H4 0.2027(2) 0.2370(2) 0.13310(10) 1.0000 d ? Uani H5 0.0553(2) 0.3263(2) 0.86270(10) 1.0000 d ? Uani H6 0.0892(2) 0.2094(2) 0.95950(10) 1.0000 d ? Uani 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 . . 2.6071(8) yes Sr O4 . . 2.6331(8) yes O3 O4 . ? 3.0830(10) yes O3 O4 . ? 3.0890(10) yes O3 O3 . ? 3.296(2) yes O3 O4 . ? 3.3700(10) yes O4 O4 . ? 3.354(2) yes O1 H1 . . 0.961(3) yes O2 H2 . . 0.963(3) yes O3 H3 . . 1.003(2) yes O3 H4 . . 0.980(2) yes O4 H5 . . 1.004(2) yes O4 H6 . . 0.970(2) yes