#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100413.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_8100413
loop_
_publ_author_name
'Wontcheu, Joseph'
'Schleid, Thomas'
_publ_section_title
;
Crystal structure of digadolinium(III) oxide disulfide, Gd₂OS₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              285
_journal_page_last               286
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Gd2 O1 S2'
_chemical_formula_sum            'Gd2 O S2'
_chemical_formula_weight         394.62
_chemical_name_common            'gadolinium oxysulfide (2/1/2)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.463(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3365(6)
_cell_length_b                   6.9872(5)
_cell_length_c                   6.9231(5)
_cell_measurement_temperature    293(2)
_cell_volume                     397.77(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.589
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Gd2 O1 S2'
_cod_database_code               8100413
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.57804(3) 0.64080(4) 0.81736(4) 0.00711(13) Uani 1 d . . .
Gd2 Gd 0.13707(3) 0.55507(4) 0.75008(4) 0.00724(13) Uani 1 d . . .
O O 0.3832(5) 0.0881(6) 0.3507(6) 0.0069(8) Uani 1 d . . .
S1 S 0.67894(18) 0.1371(2) 0.0695(2) 0.0092(3) Uani 1 d . . .
S2 S 0.07731(17) 0.2762(2) 0.0297(2) 0.0080(3) Uani 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O 2.274(4) 3_666 ?
Gd1 O 2.297(4) 2_656 ?
Gd1 O 2.318(4) 4_566 ?
Gd1 S1 2.8102(16) 4_566 ?
Gd1 S1 2.8570(16) 3_666 ?
Gd1 S2 2.9517(15) 3_666 ?
Gd1 S1 3.1428(16) 2_655 ?
Gd1 Gd1 3.6112(6) 3_667 ?
Gd1 Gd2 3.6778(5) . ?
Gd1 Gd2 3.7607(5) 3_667 ?
Gd1 Gd1 3.7830(3) 4_576 ?
Gd1 Gd1 3.7830(3) 4_575 ?
Gd2 O 2.286(4) 4_566 ?
Gd2 S2 2.7722(16) 4_566 ?
Gd2 S2 2.7936(15) 3_566 ?
Gd2 S1 2.8121(16) 3_666 ?
Gd2 S2 2.8474(16) 1_556 ?
Gd2 S2 2.8627(15) 2 ?
Gd2 S1 2.9483(15) 2_655 ?
Gd2 Gd1 3.7607(5) 3_667 ?
Gd2 Gd1 3.8212(4) 2_646 ?
Gd2 Gd2 3.8991(6) 3_566 ?
O Gd1 2.274(4) 3_666 ?
O Gd2 2.286(4) 4_565 ?
O Gd1 2.297(4) 2_646 ?
O Gd1 2.318(4) 4_565 ?
S1 Gd1 2.8102(16) 4_565 ?
S1 Gd2 2.8121(16) 3_666 ?
S1 Gd1 2.8570(16) 3_666 ?
S1 Gd2 2.9483(15) 2_645 ?
S1 Gd1 3.1428(16) 2_645 ?
S2 Gd2 2.7722(16) 4_565 ?
S2 Gd2 2.7936(15) 3_566 ?
S2 Gd2 2.8474(16) 1_554 ?
S2 Gd2 2.8627(15) 2_545 ?
S2 Gd1 2.9517(15) 3_666 ?
