#------------------------------------------------------------------------------
#$Date: 2018-08-26 23:42:58 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300317.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_4300317
loop_
_publ_author_name
'Monga, Vishakha'
'Patrick, Brian O.'
'Orvig, Chris'
_publ_section_title
;
 Group 13 and Lanthanide Complexes with Mixed O,S Anionic Ligands Derived
 from Maltol
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2677
_journal_paper_doi               10.1021/ic048693y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C6 H6 O2 S'
_chemical_formula_sum            'C6 H6 O2 S'
_chemical_formula_weight         142.17
_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
_cell_angle_beta                 99.755(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3762(7)
_cell_length_b                   8.7559(9)
_cell_length_c                   13.602(2)
_cell_measurement_temperature    188.2
_cell_volume                     631.0(1)
_diffrn_ambient_temperature      188.2
_exptl_crystal_density_diffrn    1.496
_cod_duplicate_entry             4300937
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300317
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
S(1) 0.03207(8) 0.43332(4) 0.35312(3) 0.0214(1) 1.000 . Uani d ?
O(1) 0.6922(2) 0.1144(1) 0.39915(8) 0.0225(3) 1.000 . Uani d ?
O(2) 0.3546(2) 0.3519(1) 0.54631(8) 0.0210(3) 1.000 . Uani d ?
C(1) 0.6211(3) 0.1870(2) 0.4786(1) 0.0168(4) 1.000 . Uani d ?
C(2) 0.4198(3) 0.2839(1) 0.4648(1) 0.0144(4) 1.000 . Uani d ?
C(3) 0.2791(3) 0.3139(2) 0.3679(1) 0.0151(4) 1.000 . Uani d ?
C(4) 0.3673(3) 0.2364(2) 0.2885(1) 0.0212(4) 1.000 . Uani d ?
C(5) 0.5659(3) 0.1425(2) 0.3064(1) 0.0253(5) 1.000 . Uani d ?
C(6) 0.7831(3) 0.1494(2) 0.5749(1) 0.0252(4) 1.000 . Uani d ?
H(2) 0.239(4) 0.406(2) 0.526(2) 0.041(6) 1.000 . Uiso d ?
H(4) 0.290(3) 0.253(2) 0.223(1) 0.031(5) 1.000 . Uiso d ?
H(5) 0.636(3) 0.089(2) 0.258(1) 0.024(5) 1.000 . Uiso d ?
H(6A) 0.9119 0.0788 0.5637 0.050 0.500 . Uiso d ?
H(6B) 0.6815 0.1041 0.6187 0.050 0.500 . Uiso d ?
H(6C) 0.8598 0.2411 0.6046 0.050 0.500 . Uiso d ?
H(6D) 0.7236 0.2038 0.6276 0.050 0.500 . Uiso d ?
H(6E) 0.9540 0.1786 0.5726 0.050 0.500 . Uiso d ?
H(6F) 0.7756 0.0416 0.5868 0.050 0.500 . Uiso d ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(3) 1.675(2) . . yes
O(1) C(1) 1.363(2) . . yes
O(1) C(5) 1.350(2) . . yes
O(2) C(2) 1.356(2) . . yes
O(2) H(2) 0.79(2) . . no
C(1) C(2) 1.363(2) . . yes
C(1) C(6) 1.482(2) . . yes
C(2) C(3) 1.429(2) . . yes
C(3) C(4) 1.423(2) . . yes
C(4) C(5) 1.337(2) . . yes
C(4) H(4) 0.93(2) . . no
C(5) H(5) 0.94(2) . . no
C(6) H(6A) 0.96 . . no
C(6) H(6B) 0.96 . . no
C(6) H(6C) 0.96 . . no
C(6) H(6D) 0.96 . . no
C(6) H(6E) 0.96 . . no
C(6) H(6F) 0.96 . . no
