#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008913.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_2008913
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1395
_journal_page_last  1398
_publ_section_title
;
Polyphosphates de strontium Sr(PO~3~)~2~ formes \b et \g
;
loop_
_publ_author_name
  'Graia, Mohsen'
  'Driss, Ahmed'
  'Jouini, Tahar'
_chemical_formula_moiety  'O6 P2 Sr'
_chemical_formula_sum  'O6 P2 Sr'
_chemical_formula_structural  'Sr(PO~3~)~2~'
_chemical_formula_iupac  'Sr(PO3 )2 '
_chemical_formula_weight  245.56
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  4.4980(10)
_cell_length_b  10.911(3)
_cell_length_c  10.375(3)
_cell_angle_alpha  90.00
_cell_angle_beta  91.56(2)
_cell_angle_gamma  90.00
_cell_volume  509.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.204
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0332
_refine_ls_wR_factor_obs  0.0898
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Sr 0.03020(10)
  0.19290(5) 0.01373(5) 0.0093(3) Uani d . 1 . Sr
  P1 -0.0699(3) 0.48650(10)
  0.2161(2) 0.0086(4) Uani d . 1 . P
  P2 -0.5646(3) 0.65110(10)
  0.20680(10)
  0.0081(4) Uani d . 1 . P
  O1 0.0177(9) 0.3791(4) 0.1421(4) 0.01200(10)
  Uani d . 1 . O
  O2 -0.0430(10)
  0.4843(4) 0.3592(4) 0.0140(10)
  Uani d . 1 . O
  O3 0.5312(9) 0.1725(4) 0.1527(4) 0.0116(9) Uani d . 1 . O
  O4 -0.4995(9) 0.7491(4) 0.1134(4) 0.0150(10)
  Uani d . 1 . O
  O5 -0.3940(9) 0.5276(4) 0.1687(4) 0.0099(9) Uani d . 1 . O
  O6 0.1016(8) 0.6099(4) 0.1695(4) 0.0107(9) Uani d . 1 . O
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 0.0132(4) 0.0023(4) 0.0123(4) -0.0002(2) 0.0001(2) -0.0008(2)
  P1 0.0101(8) 0.0022(8) 0.0135(8) 0.0005(6) -0.0015(6) -0.0010(6)
  P2 0.0087(7) 0.0037(8) 0.0119(8) -0.0002(6) -0.0001(6) 0.0015(6)
  O1 0.018(2) 0.011(2) 0.029(3) 0.003(2) -0.001(2) -0.015(2)
  O2 0.018(2) 0.007(2) 0.016(2) -0.004(2) -0.001(2) 0.005(2)
  O3 0.017(2) 0.005(2) 0.013(2) -0.001(2) 0.000(2) 0.000(2)
  O4 0.015(2) 0.008(2) 0.020(2) -0.002(2) 0.001(2) 0.009(2)
  O5 0.010(2) 0.002(2) 0.018(2) 0.002(2) -0.003(2) -0.004(2)
  O6 0.009(2) 0.006(2) 0.018(2) -0.001(2) -0.002(2) 0.003(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sr O1 . 2.431(4) y
  Sr O2 4_565 2.527(4) y
  Sr O4 3_565 2.597(4) y
  Sr O2 2_545 2.630(4) y
  Sr O3 . 2.651(4) y
  Sr O3 1_455 2.710(4) y
  Sr O4 3_465 2.769(4) y
  Sr O6 3_565 2.921(4) y
  Sr P2 3_465 3.501(2) n
  Sr P1 2_545 3.596(2) n
  Sr P2 2_445 3.651(2) n
  Sr P1 4_565 3.673(2) n
  P1 O1 . 1.461(4) y
  P1 O2 . 1.487(5) y
  P1 O5 . 1.590(4) y
  P1 O6 . 1.632(4) y
  P1 Sr 2 3.596(2) n
  P1 Sr 4_566 3.673(2) n
  P2 O4 . 1.478(4) y
  P2 O3 2 1.480(4) y
  P2 O6 1_455 1.604(4) y
  P2 O5 . 1.605(4) y
  P2 Sr 3_465 3.501(2) n
  P2 Sr 2_455 3.651(2) n
  P2 Sr 2 3.743(2) n
  O2 Sr 4_566 2.527(4) n
  O2 Sr 2 2.630(4) n
  O3 P2 2_545 1.480(4) n
  O3 Sr 1_655 2.710(4) n
  O4 Sr 3_565 2.597(4) n
  O4 Sr 3_465 2.769(4) n
  O6 P2 1_655 1.604(4) n
  O6 Sr 3_565 2.921(4) n