#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005346.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_2005346
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2298
_journal_page_last  2301
_publ_section_title
;
2,10-Dichloro-6-(2,4-dimethylphenoxy)dibenzo[d,g][1,3,6,2]dioxathiaphosphocine
6-Sulphide
;
_chemical_formula_moiety  'C20 H15 Cl2 O3 P S2'
_chemical_formula_sum  'C20 H15 Cl2 O3 P S2'
_chemical_formula_weight  469.31
_symmetry_cell_setting  monoclinic
_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_
_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  13.272(2)
_cell_length_b  9.2251(10)
_cell_length_c  17.2566(10)
_cell_angle_alpha  90.00(6)
_cell_angle_beta  90.390(10)
_cell_angle_gamma  90.00(6)
_cell_volume  2112.8(4)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.412
_exptl_crystal_density_meas  1.408
_cell_measurement_temperature  293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 P 1 0.86046(5) -0.39638(8) 0.83335(4) 0.0471(2)
 S1 1 0.81174(6) -0.54887(9) 0.89628(5) 0.0619(2)
 S2 1 0.78145(5) -0.02242(7) 0.87811(4) 0.0543(2)
 O1 1 0.77676(12) -0.3054(2) 0.78794(9) 0.0512(4)
 O2 1 0.92998(12) -0.2784(2) 0.87414(10) 0.0516(4)
 O3 1 0.93060(13) -0.4442(2) 0.76569(10) 0.0550(5)
 Cl1 1 0.38871(6) -0.15560(11) 0.92734(5) 0.0834(3)
 Cl2 1 0.90319(6) 0.01052(10) 1.17611(4) 0.0763(3)
 C1 1 0.6853(2) -0.2688(3) 0.82269(13) 0.0466(6)
 C2 1 0.6032(2) -0.3556(3) 0.8086(2) 0.0571(7)
 C3 1 0.5116(2) -0.3198(4) 0.8406(2) 0.0597(7)
 C4 1 0.5045(2) -0.1997(3) 0.8871(2) 0.0542(7)
 C5 1 0.5865(2) -0.1125(3) 0.90132(15) 0.0507(6)
 C6 1 0.6786(2) -0.1454(3) 0.86820(14) 0.0451(6)
 C7 1 0.8519(2) -0.0994(3) 0.95612(14) 0.0446(6)
 C8 1 0.8485(2) -0.0314(3) 1.0279(2) 0.0497(6)
 C9 1 0.9066(2) -0.0824(3) 1.08833(15) 0.0527(7)
 C10 1 0.9673(2) -0.2020(3) 1.0798(2) 0.0590(7)
 C11 1 0.9716(2) -0.2690(3) 1.0083(2) 0.0553(7)
 C12 1 0.9150(2) -0.2170(3) 0.94720(14) 0.0456(6)
 C13 1 0.9894(2) -0.3514(3) 0.71837(14) 0.0490(6)
 C14 1 1.0928(2) -0.3596(3) 0.7258(2) 0.0597(7)
 C15 1 1.1491(2) -0.2790(4) 0.6742(2) 0.0659(8)
 C16 1 1.1069(2) -0.1944(3) 0.6171(2) 0.0603(7)
 C17 1 1.0027(3) -0.1888(4) 0.6132(2) 0.0625(8)
 C18 1 0.9433(2) -0.2668(3) 0.6631(2) 0.0569(7)
 C19 1 1.1408(4) -0.4547(8) 0.7864(3) 0.107(2)
 C20 1 1.1706(4) -0.1106(5) 0.5604(3) 0.0841(11)
 H2 1 0.6112(19) -0.4404(30) 0.7744(15) 0.057(8)
 H3 1 0.4570(23) -0.3764(34) 0.8324(17) 0.071(9)
 H5 1 0.5798(19) -0.0305(29) 0.9297(15) 0.048(7)
 H8 1 0.8092(19) 0.0497(29) 1.0339(14) 0.047(7)
 H10 1 1.0069(26) -0.2320(38) 1.1221(20) 0.091(11)
 H11 1 1.0173(21) -0.3493(33) 1.0002(16) 0.066(9)
 H15 1 1.2205(23) -0.2816(31) 0.6787(16) 0.069(9)
 H17 1 0.9706(23) -0.1335(34) 0.5800(18) 0.068(10)
 H18 1 0.8707(23) -0.2628(31) 0.6615(16) 0.065(8)
 H19A 1 1.1215(54) -0.5703(85) 0.7747(43) 0.241(37)
 H19B 1 1.2051(36) -0.4559(47) 0.7841(24) 0.115(15)
 H19C 1 1.1200(40) -0.4323(60) 0.8277(31) 0.143(22)
 H20A 1 1.1781(37) -0.0102(59) 0.5715(27) 0.138(18)
 H20B 1 1.1597(35) -0.1462(53) 0.5144(29) 0.133(18)
 H20C 1 1.2354(39) -0.1359(56) 0.5628(29) 0.146(21)
_cod_database_code 2005346