#------------------------------------------------------------------------------
#$Date: 2009-11-23 05:50:56 +0000 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: svn://www.crystallography.net/cod/cif/2/2104142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104142
loop_
_publ_author_name
'Yashima, Masatomo'
'Ogisu, Kiyonori'
'Domen, Kazunari'
_publ_section_title
;
 Structure and electron density of oxysulfide Sm~2~Ti~2~S~2~O~4.9~, a
 visible-light-responsive photocatalyst
;
_journal_coeditor_code           OG5028
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              291
_journal_page_last               298
_journal_volume                  64
_journal_year                    2008
_chemical_formula_analytical     'O9.84 S4 Sm4 Ti4'
_chemical_formula_sum            'O9.84 S4 Sm4 Ti4'
_chemical_formula_weight         1078.61
_chemical_name_common            'samarium titanium oxysulfide'
_chemical_name_systematic
;
samarium titanium oxysulfide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_b                   3.82123(2)
_cell_length_c                   22.96371(12)
_cell_measurement_temperature    298.7
_cell_volume                     335.312(3)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_collection       'RIGAKU software (Toraya et al., 1996)'
_computing_molecular_graphics    'VESTA [Momma and Izumi (2006)]'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      298.7
_diffrn_measurement_device_type
;a multiple-detector system with Ge(111) analyzer crystals, Soller slits and
scintillation counters (Toraya et al., 1996)
;
_diffrn_radiation_monochromator  'Ge(111) analyzer crystals'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.20643
_exptl_crystal_density_diffrn    5.341496
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   1.56
_refine_ls_number_parameters     10
_refine_ls_number_reflns         274
_[local]_cod_data_source_file    og5028.cif
_[local]_cod_data_source_block   I
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-y, x, z'
'y, -x, -z'
'y, -x, z'
'-y, x, -z'
'-x, y, -z'
'x, -y, z'
'x, -y, -z'
'-x, y, z'
'y, x, -z'
'-y, -x, z'
'-y, -x, -z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_cell_length_a
3.82123(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.245 0.347 'S. Sasaki (1989) KEK Report 88-14'
Sm3+ Sm3+ -1.454 8.274 'S. Sasaki (1989) KEK Report 88-14'
Ti4+ Ti4+ 0.342 1.171 'S. Sasaki (1989) KEK Report 88-14'
O2- O2- 0.029 0.019 'S. Sasaki (1989) KEK Report 88-14'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_occupancy
Sm3+ Sm 0 0 0.333820(10) Biso 1.0
Ti4+ Ti 0 0 0.07819(4) Biso 1.0
S S 0 0 0.20364(7) Biso 1.0
O O1 0 0.50000 0.09734(9) Biso 0.994(3)
O O2 0 0 0 Biso 0.944(12)
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
_atom_site_aniso_type_symbol
Sm 0.003202 0.003202 0.003202 0 0 0 Sm3+
Ti 0.003912 0.003912 0.003912 0 0 0 Ti4+
S 0.004564 0.004564 0.004564 0 0 0 S
O1 0.006700 0.006700 0.006700 0 0 0 O
O2 0.009267 0.009267 0.009267 0 0 0 O