#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200092.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_2200092
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i24
_journal_page_last  i25
_publ_section_title
;
Magnesium selenite dihydrate, MgSeO~3~.2H~2~O
;
_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  'Mg Se O3, 2H2 O'
_chemical_formula_sum  'H4 Mg O5 Se'
_chemical_formula_weight  187.30
_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  6.4818(3)
_cell_length_b  8.7975(5)
_cell_length_c  7.6367(4)
_cell_angle_alpha  90.00
_cell_angle_beta  98.7530(10)
_cell_angle_gamma  90.00
_cell_volume  430.40(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  2.891
_diffrn_ambient_temperature  293
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_occupancy
  Se1  .10275(2)  .651353(16)  .33744(2)  .00948(8) Uani 1.0000
  Mg1  .35091(10)  .36063(6)  .51565(9)  .01057(13) Uani 1.0000
  O1  .1707(2)  .82366(15)  .26329(17)  .0131(2) Uani 1.0000
  O2  -.0423(2)  .69826(16)  .49487(18)  .0143(2) Uani 1.0000
  O3  .32793(19)  .59188(14)  .46361(18)  .0126(2) Uani 1.0000
  O4  .4218(3)  .14290(15)  .5808(2)  .0180(3) Uani 1.0000
  O5  .3813(2)  .43340(16)  .79156(19)  .0167(3) Uani 1.0000
  H1  .515(9)  .143(4)  .632(6)  .057(15) Uiso 1.0000
  H2  .339(7)  .094(5)  .624(5)  .045(10) Uiso 1.0000
  H3  .465(5)  .496(3)  .795(4)  .025(7) Uiso 1.0000
  H4  .428(5)  .364(3)  .875(4)  .018(7) Uiso 1.0000
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
  Se1  .01148(11)  .00824(11)  .00874(11)  -.00001(5)  .00159(6)  -.00054(5)
  Mg1  .0122(3)  .0084(3)  .0113(3)  .00013(18)  .0024(2)  .00108(18)
  O1  .0167(6)  .0108(5)  .0119(6)  -.0003(4)  .0029(5)  .0033(4)
  O2  .0135(6)  .0172(6)  .0134(5)  -.0017(4)  .0054(5)  -.0022(4)
  O3  .0124(5)  .0095(5)  .0157(6)  .0016(4)  .0013(4)  .0028(4)
  O4  .0203(7)  .0118(6)  .0214(7)  .0010(5)  .0011(6)  .0045(4)
  O5  .0202(6)  .0156(6)  .0144(6)  -.0013(5)  .0028(5)  .0025(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Se1 O1 . . 1.6996(13) yes
  Se1 O2 . . 1.6864(13) yes
  Se1 O3 . . 1.7042(12) yes
  Mg1 O1 . 2_545 2.1383(15) yes
  Mg1 O2 . 3_566 2.0559(14) yes
  Mg1 O3 . . 2.0739(13) yes
  Mg1 O3 . 3_666 2.1054(14) yes
  Mg1 O4 . . 2.0144(14) yes
  Mg1 O5 . . 2.1822(16) yes