#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101071.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_2101071
loop_
_publ_author_name
'Blachnik, R.'
'L\"onnecke, P.'
'Engelen, B.'
'Boldt, K.'
_publ_section_title
;
 P~6~S~5~(C~4~H~9~)~2~, the first organophosphorus chalcogen molecule
 with a brexane skeleton
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1053
_journal_page_last               1055
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H18 P6 S5'
_chemical_formula_weight         460.40
_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                90.0
_cell_angle_beta                 100.53(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.255(17)
_cell_length_b                   12.866(14)
_cell_length_c                   12.522(12)
_cell_volume                     1941(4)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.048
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             944
_[local]_cod_data_source_file    se0124.cif
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 .16360(10) .20110(10) .17640(10)
S2 .49140(10) .15750(10) .54490(10)
S3 .0401(2) .18880(10) .40130(10)
S4 .5937(2) .08760(10) .31840(10)
S5 .3013(2) .03990(10) .36100(10)
P1 .32150(10) .13190(10) .22630(10)
P2 .39770(10) .27680(10) .29830(10)
P3 .54390(10) .20120(10) .39880(10)
P4 .31770(10) .13990(10) .49690(10)
P5 .29750(10) .29650(10) .42390(10)
P6 .13170(10) .27110(10) .32230(10)
C1 .0761(5) .4007(5) .2785(5)
C2 .0469(6) .4557(5) .3789(5)
C3 -.0307(5) .3840(6) .1934(5)
C4 .1611(5) .4639(5) .2308(5)
C5 .6484(5) .3040(5) .4412(5)
C6 .5951(6) .3963(5) .4876(6)
C7 .7416(6) .2551(6) .5269(6)
C8 .6968(5) .3348(6) .3433(5)
H21 .0135 .5331 .3558
H22 -.0153 .4100 .4110
H23 .1218 .4631 .4413
H31 -.0660 .4596 .1655
H32 -.0107 .3405 .1242
H33 -.0909 .3401 .2302
H41 .1261 .5403 .2054
H42 .2363 .4738 .2923
H43 .1817 .4230 .1603
H61 .6578 .4566 .5123
H62 .5284 .4276 .4256
H63 .5607 .3711 .5582
H71 .8055 .3135 .5544
H72 .7064 .2277 .5963
H73 .7784 .1894 .4905
H81 .7591 .3957 .3662
H82 .7358 .2669 .3130
H83 .6305 .3639 .2794
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 P1 2.117(2)
S1 P6 2.136(2)
S2 P3 2.123(2)
S2 P4 2.116(2)
S3 P6 1.941(3)
S4 P3 1.936(3)
S5 P1 2.112(2)
S5 P4 2.113(2)
P1 P2 2.203(2)
P2 P3 2.217(2)
P2 P5 2.180(2)
P3 C5 1.851(6)
P4 P5 2.208(2)
P5 P6 2.216(2)
P6 C1 1.846(6)
C1 C2 1.542(9)
C1 C3 1.543(8)
C1 C4 1.527(9)
C5 C6 1.520(9)
C5 C7 1.551(8)
C5 C8 1.509(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P1 S1 P6 103.02(8)
P3 S2 P4 103.34(8)
P1 S5 P4 107.10(10)
S1 P1 S5 103.70(10)
S1 P1 P2 93.52(9)
S5 P1 P2 104.47(9)
P1 P2 P3 95.70(9)
P1 P2 P5 98.13(9)
P3 P2 P5 98.32(8)
S2 P3 S4 115.00(10)
S2 P3 P2 105.37(9)
S2 P3 C5 104.2(2)
S4 P3 P2 109.57(9)
S4 P3 C5 114.9(2)
P2 P3 C5 107.1(2)
S2 P4 S5 103.70(10)
S2 P4 P5 92.90(9)
S5 P4 P5 103.60(8)
P2 P5 P4 99.04(9)
P2 P5 P6 98.44(8)
P4 P5 P6 97.15(8)
S1 P6 S3 114.80(10)
S1 P6 P5 105.14(9)
S1 P6 C1 104.0(2)
S3 P6 P5 110.05(9)
S3 P6 C1 115.3(2)
P5 P6 C1 106.7(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
P6 S1 P1 S5 53.20(10)
P6 S1 P1 P2 -52.60(10)
P1 S1 P6 P5 24.10(10)
P4 S2 P3 P2 26.10(10)
P3 S2 P4 S5 51.50(10)
P3 S2 P4 P5 -53.20(10)
P4 S5 P1 S1 -81.30(10)
P4 S5 P1 P2 16.10(10)
P1 S5 P4 S2 -80.00(10)
P1 S5 P4 P5 16.50(10)
S1 P1 P2 P3 162.20(10)
S1 P1 P2 P5 62.90(10)
S5 P1 P2 P3 57.10(10)
S5 P1 P2 P5 -42.20(10)
P1 P2 P3 S2 -85.80(10)
P5 P2 P3 S2 13.30(10)
P1 P2 P5 P4 50.80(10)
P1 P2 P5 P6 -47.90(10)
P3 P2 P5 P4 -46.20(10)
P3 P2 P5 P6 -144.90(10)
S2 P4 P5 P2 62.20(10)
S2 P4 P5 P6 161.90(10)
S5 P4 P5 P2 -42.70(10)
S5 P4 P5 P6 57.10(10)
P2 P5 P6 S1 15.60(10)
P4 P5 P6 S1 -84.80(10)
_cod_database_code 2101071