#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008328.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_2008328
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  481
_journal_page_last  483
_publ_section_title
;
SrFeP~2~O~7~, a new homologue in the AMP~2~O~7~ series
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Le Meins, Jean-Marc'
  'Courbion, Georges'
_chemical_name_common  'Strontium iron II diphosphate'
_chemical_formula_sum  'Fe O7 P2 Sr'
_chemical_formula_iupac  'Sr Fe P2 O7'
_chemical_formula_weight  317.41
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.370(2)
_cell_length_b  8.268(4)
_cell_length_c  12.693(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.37(2)
_cell_angle_gamma  90.00
_cell_volume  563.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  3.741
_diffrn_ambient_temperature  291(2)
_refine_ls_R_factor_obs  0.033
_refine_ls_wR_factor_obs  0.084
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
  Sr1 0.21455(5) 0.65974(3) 0.27858(2) 0.00689(8) Uani d . 1 . Sr
  Fe1 0.67997(8) 0.84946(5) 0.10531(3) 0.00681(9) Uani d . 1 . Fe
  P1 0.74923(13) 0.96250(8) 0.33584(5) 0.00479(13) Uani d . 1 . P
  P2 0.18716(13) 0.80076(9) -0.01851(5) 0.00473(13) Uani d . 1 . P
  O1 0.8223(4) 0.6384(2) 0.1507(2) 0.0088(4) Uani d . 1 . Ox
  O2 0.6658(4) 0.0969(3) 0.0976(2) 0.0081(4) Uani d . 1 . Ox
  O3 0.0099(4) 0.9382(3) 0.2942(2) 0.0105(4) Uani d . 1 . Ox
  O4 0.2906(4) 0.8167(3) 0.0930(2) 0.0083(3) Uani d . 1 . Ox
  O5 0.2383(4) 0.6153(3) -0.0484(2) 0.0081(3) Uani d . 1 . Ox
  O6 -0.0916(4) 0.8317(3) -0.0291(2) 0.0076(3) Uani d . 1 . Ox
  O7 0.5501(4) 0.8801(3) 0.2681(2) 0.0080(3) Uani d . 1 . Ox
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
  Sr1 0.00540(12) 0.00690(12) 0.00840(12) -0.00030(8) 0.00129(8) -0.00106(8)
  Fe1 0.0066(2) 0.0055(2) 0.0084(2) 0.00099(12) 0.00258(13) 0.00082(12)
  P1 0.0043(3) 0.0042(3) 0.0059(3) -0.0001(2) 0.0014(2) 0.0001(2)
  P2 0.0046(3) 0.0052(3) 0.0044(3) -0.0001(2) 0.0014(2) -0.0002(2)
  O1 0.0102(9) 0.0037(8) 0.0124(9) 0.0001(6) 0.0013(7) 0.0020(6)
  O2 0.0088(9) 0.0057(8) 0.0099(8) -0.0022(7) 0.0043(7) 0.0017(7)
  O3 0.0057(8) 0.0095(9) 0.0162(10) 0.0003(7) 0.0044(7) 0.0002(7)
  O4 0.0072(8) 0.0121(9) 0.0056(8) -0.0017(7) -0.0006(6) -0.0018(7)
  O5 0.0131(9) 0.0047(8) 0.0065(8) 0.0030(7) 0.0008(7) -0.0011(6)
  O6 0.0046(8) 0.0109(9) 0.0073(8) 0.0018(6) 0.0012(6) 0.0001(7)
  O7 0.0074(8) 0.0098(9) 0.0069(8) -0.0017(7) -0.0003(6) -0.0012(7)
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
  Sr1 O3 2_545 2.533(2) yes
  Sr1 O3 . 2.559(2) yes
  Sr1 O7 . 2.566(2) yes
  Sr1 O2 2 2.637(2) yes
  Sr1 O6 4_676 2.648(2) yes
  Sr1 O1 1_455 2.657(3) yes
  Sr1 O4 . 2.722(2) yes
  Sr1 O7 2_545 2.776(2) yes
  Fe1 O1 . 1.988(2) yes
  Fe1 O2 1_565 2.049(2) yes
  Fe1 O6 1_655 2.113(2) yes
  Fe1 O4 . 2.113(2) yes
  Fe1 O7 . 2.199(2) yes
  P1 O3 1_655 1.513(2) yes
  P1 O1 2_655 1.515(2) yes
  P1 O7 . 1.529(2) yes
  P1 O5 4_676 1.605(2) yes
  P2 O4 . 1.523(2) yes
  P2 O6 . 1.524(2) yes
  P2 O2 3_665 1.536(2) yes
  P2 O5 . 1.604(2) yes
  O1 P1 2_645 1.515(2) ?
  O1 O7 2_645 2.467(3) ?
  O1 O5 3_665 2.488(3) ?
  O1 O3 2_545 2.536(3) ?
  O1 Sr1 1_655 2.657(3) ?
  O1 O6 1_655 2.826(3) ?
  O1 O7 . 2.894(3) ?
  O1 O4 1_655 3.009(3) ?
  O2 P2 3_665 1.536(2) ?
  O2 Fe1 1_545 2.049(2) ?
  O2 O5 3_665 2.514(3) ?
  O2 O6 3_665 2.522(3) ?
  O2 O4 3_665 2.535(3) ?
  O2 Sr1 2_545 2.637(2) ?
  O2 O7 1_545 2.881(3) ?
  O2 O6 1_645 3.020(3) ?
  O2 O4 1_545 3.071(3) ?
  O3 P1 1_455 1.513(2) ?
  O3 O5 4_576 2.520(3) ?
  O3 Sr1 2 2.533(2) ?
  O3 O7 1_455 2.535(3) ?
  O3 O1 2 2.536(3) ?
  O3 O7 . 2.961(3) ?
  O3 O4 . 3.139(3) ?
  O4 O5 . 2.463(3) ?
  O4 O2 3_665 2.535(3) ?
  O4 O6 . 2.567(3) ?
  O4 O7 . 2.667(3) ?
  O4 O1 1_455 3.009(3) ?
  O4 O2 1_565 3.071(3) ?
  O5 P1 4_575 1.605(2) ?
  O5 O1 3_665 2.488(3) ?
  O5 O2 3_665 2.514(3) ?
  O5 O3 4_675 2.520(3) ?
  O5 O6 . 2.531(3) ?
  O5 O7 4_575 2.534(3) ?
  O6 Fe1 1_455 2.113(2) ?
  O6 O2 3_665 2.522(3) ?
  O6 Sr1 4_575 2.648(2) ?
  O6 O1 1_455 2.826(3) ?
  O6 O2 1_465 3.020(3) ?
  O6 O6 3_575 3.041(5) ?
  O7 O1 2_655 2.467(3) ?
  O7 O5 4_676 2.534(3) ?
  O7 O3 1_655 2.535(3) ?
  O7 Sr1 2 2.776(2) ?
  O7 O2 1_565 2.881(3) ?