#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012575.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_2012575
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i33
_journal_page_last  i34
_publ_section_title
;
Strontium manganese diselenite, SrMn(SeO~3~)~2~, containing unusual MnO~5+1~
polyhedra
;
_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
  'Johnston, Magnus G.'
  'Harrison, William T. A.'
_chemical_formula_moiety  'Sr Mn (Se O3)2'
_chemical_formula_sum  'Mn O6 Se2 Sr'
_chemical_formula_weight  396.48
_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  4.4432(2)
_cell_length_b  14.8002(7)
_cell_length_c  9.5955(5)
_cell_angle_alpha  90
_cell_angle_beta  94.0720(10)
_cell_angle_gamma  90
_cell_volume  629.41(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  4.184
_diffrn_ambient_temperature  298(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Sr1  .74150(8)  .61630(3)  .03467(5)  .01109(10) Uani d . 1 . . Sr
  Mn1  .72489(15)  .84759(5)  .20800(8)  .01329(15) Uani d . 1 . . Mn
  Se1  .77964(9)  .69993(3)  .42195(5)  .01248(11) Uani d . 1 . . Se
  Se2  .26501(9) 1.00100(3)  .21735(5)  .01160(11) Uani d . 1 . . Se
  O1 1.1306(7)  .6989(2)  .5023(4)  .0177(7) Uani d . 1 . . O
  O2  .7042(7)  .8130(2)  .4338(4)  .0168(6) Uani d . 1 . . O
  O3  .8461(8)  .7035(2)  .2511(4)  .0206(7) Uani d . 1 . . O
  O4  .1939(7)  .8868(2)  .2289(4)  .0157(7) Uani d . 1 . . O
  O5  .2332(7) 1.0328(2)  .3851(4)  .0165(6) Uani d . 1 . . O
  O6  .6423(7)  .9922(2)  .2158(5)  .0224(8) 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
  Sr1  .01211(17)  .00868(18)  .0126(2)  -.00057(12)  .00192(13)  -.00168(14)
  Mn1  .0161(3)  .0094(3)  .0142(3)  -.0006(2)  -.0001(2)  -.0014(3)
  Se1  .01392(19)  .0095(2)  .0139(2)  -.00099(14)  -.00003(14)  .00044(16)
  Se2  .01154(18)  .00946(19)  .0139(2)  .00064(13)  .00138(14)  .00088(16)
  O1  .0138(14)  .0217(17)  .0174(17)  -.0002(12)  -.0010(11)  .0069(14)
  O2  .0201(14)  .0096(14)  .0212(18)  .0025(11)  .0042(12)  -.0016(13)
  O3  .0375(19)  .0115(15)  .0121(17)  .0000(13)  -.0018(14)  -.0008(13)
  O4  .0149(14)  .0083(14)  .0241(19)  .0001(11)  .0027(12)  -.0036(13)
  O5  .0232(16)  .0143(15)  .0117(17)  .0006(12)  -.0008(12)  -.0039(13)
  O6  .0107(14)  .0149(16)  .042(2)  -.0006(11)  .0047(13)  -.0003(16)
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 . 2.461(4) yes
  Sr1 O2 4_675 2.558(3) yes
  Sr1 O5 2_545 2.607(3) yes
  Sr1 O5 4_675 2.632(3) yes
  Sr1 O5 2_645 2.704(3) yes
  Sr1 O2 4_575 2.721(3) yes
  Sr1 O1 4_575 2.792(4) yes
  Sr1 O4 4_675 2.927(4) yes
  Sr1 O6 2_645 3.033(4) yes
  Mn1 O1 4_575 2.104(4) yes
  Mn1 O4 1_655 2.159(3) yes
  Mn1 O6 . 2.174(3) yes
  Mn1 O3 . 2.231(3) yes
  Mn1 O2 . 2.235(4) yes
  Mn1 O4 . 2.452(3) yes
  Se1 O3 . 1.687(4) yes
  Se1 O1 . 1.690(3) yes
  Se1 O2 . 1.711(3) yes
  Se2 O6 . 1.683(3) yes
  Se2 O5 . 1.693(3) yes
  Se2 O4 . 1.725(3) yes