#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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
loop_
_publ_author_name
'Königstein, Dagmar'
'Jansen, Martin'
_publ_section_title
;
Crystal structure of strontium dihydrogenphosphate, Sr(H₂PO₄)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              696
_journal_page_last               696
_journal_volume                  213
_journal_year                    1998
_chemical_formula_analytical     'Sr1 P2 O8 H4'
_chemical_formula_structural     'Sr (H2 P O4)2'
_chemical_formula_sum            'H4 O8 P2 Sr'
_chemical_formula_weight         281.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.98(2)
_cell_angle_beta                 96.97(2)
_cell_angle_gamma                109.70(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7455(10)
_cell_length_b                   7.0833(10)
_cell_length_c                   7.8019(10)
_cell_measurement_temperature    293(2)
_cell_volume                     332.07(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.816
_refine_ls_R_factor_obs          0.0398
_refine_ls_wR_factor_obs         0.0978
_cod_database_code               8101639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_
_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
