#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100463.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_8100463
loop_
_publ_author_name
'Xu, Feng-Ying'
'Zhang, Fu-Shi'
'Wang, Ru-Ji'
'Pu, Shou-Zhi'
'Zhou, Xin-Hong'
'Sun, Fan'
'Yuan, Peng'
_publ_section_title
;
Crystal structure of 2-dimethoxy-phosphinyl-1,3-benzodithiole, 
(C₆H₄S₂CH)PO(OCH₃)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_page_last               536
_journal_volume                  218
_journal_year                    2003
_chemical_formula_iupac          'C9 H11 O3 P S2'
_chemical_formula_structural     '(C6 H4 S2 CH) P O (O C H3)2'
_chemical_formula_sum            'C9 H11 O3 P S2'
_chemical_formula_weight         262.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.970(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.791(3)
_cell_length_b                   10.943(2)
_cell_length_c                   11.619(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1177.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.480
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100463
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'
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.09582(7) 0.95351(6) 0.90399(6) 0.04948(19) Uani 1 4 e d . . .
S2 S -0.01102(8) 0.93930(7) 0.63803(6) 0.0605(2) Uani 1 4 e d . . .
P1 P 0.29138(8) 0.85965(6) 0.77212(7) 0.0533(2) Uani 1 4 e d . . .
O1 O 0.2540(2) 0.73120(16) 0.7751(2) 0.0721(6) Uani 1 4 e d . . .
O2 O 0.3361(2) 0.88764(19) 0.6565(2) 0.0741(6) Uani 1 4 e d . . .
O3 O 0.4154(2) 0.90916(18) 0.88507(19) 0.0680(6) Uani 1 4 e d . . .
C1 C 0.1482(3) 0.9662(2) 0.7684(2) 0.0474(6) Uani 1 4 e d . . .
H1A H 0.1826 1.0495 0.7635 0.057 Uiso 1 4 e calc R . .
C2 C -0.0385(3) 0.8432(2) 0.8413(2) 0.0453(6) Uani 1 4 e d . . .
C3 C -0.0891(3) 0.8361(2) 0.7150(2) 0.0509(6) Uani 1 4 e d . . .
C4 C -0.1975(3) 0.7552(3) 0.6565(3) 0.0680(8) Uani 1 4 e d . . .
H4A H -0.2320 0.7504 0.5693 0.082 Uiso 1 4 e d R . .
C5 C -0.2563(3) 0.6817(3) 0.7254(3) 0.0734(9) Uani 1 4 e d . . .
H5A H -0.3317 0.6249 0.6859 0.088 Uiso 1 4 e d R . .
C6 C -0.2062(3) 0.6884(3) 0.8505(3) 0.0641(8) Uani 1 4 e d . . .
H6A H -0.2482 0.6372 0.8972 0.077 Uiso 1 4 e d R . .
C7 C -0.0967(3) 0.7684(2) 0.9096(2) 0.0528(6) Uani 1 4 e d . . .
H7A H -0.0615 0.7725 0.9969 0.063 Uiso 1 4 e d R . .
C8 C 0.4139(5) 0.9950(3) 0.6445(4) 0.1006(13) Uani 1 4 e d . . .
H8A H 0.4305 0.9942 0.5675 0.121 Uiso 1 4 e d R . .
H8B H 0.3581 1.0658 0.6493 0.121 Uiso 1 4 e d R . .
H8C H 0.5048 0.9975 0.7090 0.121 Uiso 1 4 e d R . .
C9 C 0.5377(4) 0.8401(4) 0.9503(4) 0.1131(16) Uani 1 4 e d . . .
H9A H 0.5995 0.8881 1.0158 0.136 Uiso 1 4 e d R . .
H9B H 0.5078 0.7680 0.9826 0.136 Uiso 1 4 e d R . .
H9C H 0.5894 0.8170 0.8961 0.136 Uiso 1 4 e d R . .
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
S1 C2 1.759(3) . yes
S1 C1 1.814(2) . yes
S2 C3 1.762(3) . yes
S2 C1 1.810(3) . yes
P1 O1 1.456(2) . yes
P1 O3 1.566(2) . yes
P1 O2 1.573(2) . yes
P1 C1 1.813(3) . yes
O2 C8 1.432(4) . no
O3 C9 1.411(4) . no
C1 H1A 0.9800 . no
C2 C7 1.385(3) . no
C2 C3 1.391(3) . no
C3 C4 1.379(4) . no
C4 C5 1.385(4) . no
C4 H4A 0.9601 . no
C5 C6 1.377(4) . no
C5 H5A 0.9600 . no
C6 C7 1.382(4) . no
C6 H6A 0.9601 . no
C7 H7A 0.9600 . no
C8 H8A 0.9600 . no
C8 H8B 0.9600 . no
C8 H8C 0.9600 . no
C9 H9A 0.9600 . no
C9 H9B 0.9600 . no
C9 H9C 0.9601 . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 355144
2 PubChem 400748
