data_2100156 _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 ; 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' _symmetry_space_group_name_H-M 'P 4/n c c' 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 8.9900(10) _cell_length_b 8.9900(10) _cell_length_c 11.534(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 932.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature '100 K' _exptl_crystal_density_diffrn 1.8940(10) _diffrn_ambient_temperature 100 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy Sr 0.00000 0.00000 0.25000 1.0000 d ? Uij O1 0.00000 0.50000 0.09538(11) 1.0000 d ? Uij O2 0.00000 0.50000 0.34108(11) 1.0000 d ? Uij O3 0.09559(8) 0.22235(8) 0.12558(5) 1.0000 d ? Uij O4 0.09574(8) 0.22363(8) 0.87655(5) 1.0000 d ? Uij H1 0.0000 0.5000 0.0118(2) 1.0000 d ? Uij H2 0.0000 0.5000 0.2573(2) 1.0000 d ? Uij H3 0.05430(10) 0.32560(10) 0.12010(10) 1.0000 d ? Uij H4 0.2029(2) 0.2370(2) 0.13290(10) 1.0000 d ? Uij H5 0.0556(2) 0.32660(10) 0.86250(10) 1.0000 d ? Uij H6 0.08930(10) 0.2093(2) 0.96010(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 0.0054(2) 0.0054(2) 0.0067(3) -0.0005(4) 0.0000 0.0000 O1 0.0095(3) 0.0095(3) 0.0098(5) 0.0000 0.0000 0.0000 O2 0.0102(3) 0.0102(3) 0.0087(6) 0.0000 0.0000 0.0000 O3 0.0105(4) 0.0094(4) 0.0133(3) -0.0005(2) 0.0007(2) 0.0022(2) O4 0.0107(3) 0.0081(3) 0.0124(3) 0.0005(2) -0.0008(2) -0.0014(2) H1 0.0298(7) 0.0298(7) 0.0136(11) 0.0000 0.0000 0.0000 H2 0.0295(7) 0.0295(7) 0.0151(10) 0.0000 0.0000 0.0000 H3 0.0218(6) 0.0175(7) 0.0259(6) 0.0042(5) 0.0002(4) 0.0005(4) H4 0.0163(6) 0.0269(6) 0.0310(6) -0.0007(5) -0.0012(4) 0.0020(5) H5 0.0232(6) 0.0172(6) 0.0238(5) 0.0040(5) -0.0013(4) -0.0001(4) H6 0.0306(6) 0.0256(6) 0.0192(5) -0.0003(5) 0.0009(5) 0.0022(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 Sr O3 . . 2.6065(7) yes Sr O4 . . 2.6295(7) yes O3 O4 . ? 3.0830(10) yes O3 O4 . ? 3.0880(10) yes O3 O3 . ? 3.2920(10) yes O3 O4 . ? 3.3670(10) yes O4 O4 . ? 3.3420(10) yes O1 H1 . . 0.964(3) yes O2 H2 . . 0.967(3) yes O3 H3 . . 1.001(2) yes O3 H4 . . 0.977(2) yes O4 H5 . . 1.007(2) yes O4 H6 . . 0.974(2) yes