#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101639.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_8101639 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1998 loop_ _publ_author_name 'K\"onigstein, Dagmar' 'Jansen, Martin' _publ_section_title ; Crystal structur of Strontium-dihydrogen-phosphate ; _chemical_formula_structural 'Sr (H2 P O4)2' _chemical_formula_analytical 'Sr1 P2 O8 H4' _chemical_formula_sum 'H4 O8 P2 Sr' _chemical_formula_weight 281.59 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.7455(10) _cell_length_b 7.0833(10) _cell_length_c 7.8019(10) _cell_angle_alpha 103.98(2) _cell_angle_beta 96.97(2) _cell_angle_gamma 109.70(2) _cell_volume 332.07(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.816 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.0398 _refine_ls_wR_factor_obs 0.0978 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Sr1 Sr 0.23043(6) 0.20898(6) 0.91202(5) 0.00877(9) Uani 1 P1 P 0.2091(2) 0.2928(2) 0.41763(14) 0.0094(2) Uani 1 O1 O 0.3463(5) 0.6112(4) 0.0044(4) 0.0139(7) Uani 1 O2 O 0.1114(5) 0.7009(5) 0.2176(4) 0.0186(7) Uani 1 O3 O 0.3537(5) 0.2888(4) 0.2843(4) 0.0142(7) Uani 1 O4 O 0.1371(5) 0.4759(4) 0.4222(4) 0.0177(7) Uani 1 P2 P 0.2645(2) 0.77532(15) 0.08994(14) 0.0089(2) Uani 1 O5 O 0.1365(5) 0.8564(4) -0.0239(4) 0.0123(7) Uani 1 O6 O 0.0205(5) 0.0828(4) 0.3796(4) 0.0149(8) Uani 1 O7 O 0.3352(5) 0.3336(4) 0.6172(4) 0.0149(7) Uani 1 O8 O 0.4789(5) 0.9622(5) 0.2118(5) 0.0178(8) Uani 1 H3 H 0.1386(96) 0.6233(97) 0.2521(85) 0.037(19) Uiso 1 H4 H 0.4759(93) 1.0763(93) 0.2612(81) 0.032(17) Uiso 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.0098(2) 0.00827(14) 0.0088(2) 0.00393(12) 0.00324(12) 0.00281(12) P1 0.0126(4) 0.0094(4) 0.0075(4) 0.0044(3) 0.0045(4) 0.0038(4) O1 0.0121(12) 0.0117(12) 0.0171(14) 0.0029(11) 0.0027(11) 0.0047(10) O2 0.0230(14) 0.0241(13) 0.0238(14) 0.0180(11) 0.0171(12) 0.0160(11) O3 0.0159(13) 0.0110(12) 0.0147(13) 0.0044(10) 0.0074(11) 0.0022(11) O4 0.0249(15) 0.0173(12) 0.0248(14) 0.0179(11) 0.0166(12) 0.0131(11) P2 0.0094(4) 0.0082(4) 0.0112(4) 0.0045(3) 0.0040(4) 0.0043(3) O5 0.0143(12) 0.0131(12) 0.0131(13) 0.0069(10) 0.0047(11) 0.0069(10) O6 0.0160(14) 0.0141(13) 0.0081(13) 0.0054(11) 0.0015(11) -0.0032(11) O7 0.0186(14) 0.0141(13) 0.0098(13) 0.0062(11) 0.0034(11) 0.0016(11) O8 0.0143(14) 0.0098(13) 0.025(2) -0.0003(12) 0.0026(13) 0.0035(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sr1 O5 2.550(3) 1_546 Sr1 O1 2.572(3) 1_556 Sr1 O6 2.597(3) 2_556 Sr1 O1 2.626(3) 2_666 Sr1 O5 2.655(3) 2_566 Sr1 O2 2.736(3) 2_566 Sr1 O7 2.743(3) . Sr1 O8 2.783(3) 2_666 Sr1 O3 2.784(3) 1_556 Sr1 P2 3.3728(13) 2_666 Sr1 P2 3.3763(13) 2_566 Sr1 P2 3.7249(13) 1_546 P1 O3 1.511(3) . P1 O4 1.526(3) . P1 O6 1.529(3) . P1 O7 1.589(3) . O1 P2 1.499(3) . O1 Sr1 2.572(3) 1_554 O1 Sr1 2.626(3) 2_666 O2 P2 1.573(3) . O2 Sr1 2.736(3) 2_566 O3 Sr1 2.784(3) 1_554 P2 O5 1.503(3) . P2 O8 1.586(3) . P2 Sr1 3.3728(13) 2_666 P2 Sr1 3.3763(13) 2_566 P2 Sr1 3.7249(13) 1_564 O5 Sr1 2.550(3) 1_564 O5 Sr1 2.655(3) 2_566 O6 Sr1 2.597(3) 2_556 O8 Sr1 2.783(3) 2_666 _cod_database_code 8101639