#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010659.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_2010659
loop_
_publ_author_name
'Ziemer, Burkhard'
'Rabis, Annegrit'
'Hans-Uwe Steinberger'
_publ_section_title
;
Triclinic polymorphs of triphenylphosphine and triphenylphosphine sulfide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e58
_journal_page_last               e59
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C18 H15 P S'
_chemical_formula_weight         294.33
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.89(4)
_cell_angle_beta                 80.39(4)
_cell_angle_gamma                78.28(3)
_cell_formula_units_Z            4
_cell_length_a                   9.542(3)
_cell_length_b                   11.207(3)
_cell_length_c                   14.537(4)
_cell_measurement_temperature    180(2)
_cell_volume                     1500.5(8)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 .22582(16) .62962(14) .31064(11) .0241(3) Uani d . 1 . . C
C2 .36131(18) .55387(16) .31099(13) .0318(4) Uani d . 1 . . C
H2 .421(2) .5759(17) .3497(14) .035(5) Uiso d . 1 . . H
C3 .40196(19) .44911(17) .25548(14) .0384(5) Uani d . 1 . . C
H3 .491(2) .3964(19) .2570(15) .047(6) Uiso d . 1 . . H
C4 .3105(2) .41927(16) .20003(15) .0413(5) Uani d . 1 . . C
H4 .337(2) .350(2) .1584(17) .054(6) Uiso d . 1 . . H
C5 .1760(2) .49435(16) .19882(15) .0368(4) Uani d . 1 . . C
H5 .117(2) .4772(19) .1616(16) .043(6) Uiso d . 1 . . H
C6 .13372(18) .59902(15) .25490(12) .0300(4) Uani d . 1 . . C
H6 .037(2) .6477(18) .2528(14) .042(5) Uiso d . 1 . . H
C7 .15475(16) .89539(14) .30651(11) .0235(3) Uani d . 1 . . C
C8 .17863(17) .88283(15) .20978(12) .0265(4) Uani d . 1 . . C
H8 .1987(19) .8071(17) .1798(13) .027(4) Uiso d . 1 . . H
C9 .17046(18) .98532(16) .15429(13) .0313(4) Uani d . 1 . . C
H9 .185(2) .9766(18) .0909(16) .039(5) Uiso d . 1 . . H
C10 .13903(18) 1.10039(16) .19458(14) .0329(4) Uani d . 1 . . C
H10 .132(2) 1.1684(18) .1524(14) .038(5) Uiso d . 1 . . H
C11 .1134(2) 1.11366(16) .29086(14) .0351(4) Uani d . 1 . . C
H11 .091(2) 1.193(2) .3184(17) .060(7) Uiso d . 1 . . H
C12 .1217(2) 1.01240(16) .34700(13) .0328(4) Uani d . 1 . . C
H12 .106(2) 1.0197(18) .4115(16) .042(5) Uiso d . 1 . . H
C13 -.01018(17) .75894(14) .44168(11) .0238(3) Uani d . 1 . . C
C14 -.02360(19) .66488(15) .50483(12) .0304(4) Uani d . 1 . . C
H14 .066(2) .6078(18) .5192(14) .039(5) Uiso d . 1 . . H
C15 -.1589(2) .65187(16) .54954(13) .0351(4) Uani d . 1 . . C
H15 -.170(2) .5912(17) .5932(14) .036(5) Uiso d . 1 . . H
C16 -.2812(2) .73277(17) .53178(13) .0365(4) Uani d . 1 . . C
H16 -.380(2) .7247(19) .5602(16) .050(6) Uiso d . 1 . . H
C17 -.26920(19) .82675(17) .47084(13) .0355(4) Uani d . 1 . . C
H17 -.356(2) .8862(18) .4599(15) .043(5) Uiso d . 1 . . H
C18 -.13345(18) .84070(16) .42495(12) .0299(4) Uani d . 1 . . C
H18 -.1261(19) .9063(17) .3819(14) .031(5) Uiso d . 1 . . H
C21 .40168(16) .26181(13) .94533(10) .0200(3) Uani d . 1 . . C
C22 .43122(17) .16715(14) 1.00764(11) .0255(4) Uani d . 1 . . C
H22 .3673(19) .1072(17) 1.0173(13) .032(5) Uiso d . 1 . . H
C23 .54799(19) .15737(15) 1.05378(12) .0303(4) Uani d . 1 . . C
H23 .568(2) .0929(18) 1.0932(14) .036(5) Uiso d . 1 . . H
C24 .6367(2) .24171(16) 1.03854(13) .0323(4) Uani d . 1 . . C
H24 .717(2) .2389(18) 1.0669(15) .044(6) Uiso d . 1 . . H
C25 .60755(19) .33573(16) .97767(13) .0315(4) Uani d . 1 . . C
H25 .666(2) .3951(19) .9710(15) .041(5) Uiso d . 1 . . H
C26 .49071(17) .34669(14) .93081(11) .0257(4) Uani d . 1 . . C
H26 .4732(19) .4137(17) .8911(14) .031(5) Uiso d . 1 . . H
C27 .30204(15) .13043(13) .81150(11) .0198(3) Uani d . 1 . . C
C28 .44054(17) .10100(15) .75772(12) .0262(4) Uani d . 1 . . C
H28 .5088(18) .1541(15) .7574(12) .025(4) Uiso d . 1 . . H
C29 .47967(19) -.00341(16) .70222(13) .0332(4) Uani d . 1 . . C
H29 .575(2) -.0222(18) .6620(15) .042(5) Uiso d . 1 . . H
C30 .3827(2) -.07899(15) .70013(13) .0351(4) Uani d . 1 . . C
H30 .403(2) -.1484(19) .6630(15) .041(5) Uiso d . 1 . . H
C31 .2465(2) -.05061(15) .75359(14) .0326(4) Uani d . 1 . . C
H31 .179(2) -.1044(19) .7527(15) .042(5) Uiso d . 1 . . H
C32 .20583(17) .05352(14) .80951(12) .0255(4) Uani d . 1 . . C
H32 .118(2) .0729(15) .8457(13) .026(4) Uiso d . 1 . . H
C33 .23827(15) .39777(13) .81059(11) .0206(3) Uani d . 1 . . C
C34 .27996(17) .38848(14) .71398(11) .0247(3) Uani d . 1 . . C
H34 .3149(19) .3125(17) .6852(13) .029(5) Uiso d . 1 . . H
C35 .26451(19) .49272(15) .66023(12) .0297(4) Uani d . 1 . . C
H35 .295(2) .4845(17) .5950(15) .036(5) Uiso d . 1 . . H
C36 .20754(18) .60609(15) .70206(12) .0291(4) Uani d . 1 . . C
H36 .199(2) .6774(18) .6630(14) .039(5) Uiso d . 1 . . H
C37 .16605(17) .61553(14) .79852(12) .0279(4) Uani d . 1 . . C
H37 .1240(19) .6915(17) .8260(13) .032(5) Uiso d . 1 . . H
C38 .18082(17) .51229(14) .85255(12) .0254(3) Uani d . 1 . . C
H38 .1508(18) .5209(15) .9163(14) .027(4) Uiso d . 1 . . H
P1 .17190(4) .76632(4) .38445(3) .02364(11) Uani d . 1 . . P
P21 .24796(4) .26619(3) .88624(3) .01910(10) Uani d . 1 . . P
S1 .30276(5) .77707(5) .47266(3) .04195(14) Uani d . 1 . . S
S21 .06628(4) .27052(4) .97219(3) .03285(12) Uani d . 1 . . S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 .0202(7) .0251(7) .0263(8) -.0068(6) .0006(7) .0077(6)
C2 .0212(8) .0382(9) .0348(10) -.0068(7) -.0014(8) .0122(8)
C3 .0249(9) .0343(9) .0469(11) .0020(8) .0088(8) .0115(8)
C4 .0410(11) .0286(9) .0462(11) -.0069(8) .0156(10) -.0033(8)
C5 .0342(10) .0375(10) .0399(10) -.0153(8) .0010(9) -.0054(8)
C6 .0238(8) .0300(8) .0353(10) -.0060(7) -.0019(7) .0001(7)
C7 .0219(7) .0266(8) .0233(8) -.0081(6) -.0038(6) .0038(6)
C8 .0269(8) .0254(8) .0247(8) -.0042(7) .0009(7) .0007(7)
C9 .0301(8) .0368(9) .0236(9) -.0046(7) .0017(7) .0077(7)
C10 .0277(8) .0281(8) .0420(10) -.0061(7) -.0039(8) .0116(8)
C11 .0367(9) .0241(8) .0460(11) -.0071(7) -.0094(8) -.0013(8)
C12 .0400(10) .0334(9) .0275(9) -.0114(7) -.0075(8) -.0032(7)
C13 .0274(8) .0277(8) .0168(7) -.0087(6) -.0009(6) -.0027(6)
C14 .0342(9) .0269(8) .0272(9) -.0051(7) .0015(7) .0015(7)
C15 .0422(10) .0312(9) .0286(9) -.0109(8) .0073(8) .0010(7)
C16 .0319(9) .0449(10) .0306(10) -.0132(8) .0084(8) -.0087(8)
C17 .0282(9) .0452(10) .0310(9) -.0032(8) -.0036(7) -.0047(8)
C18 .0319(9) .0350(9) .0228(8) -.0063(7) -.0049(7) .0028(7)
C21 .0226(7) .0185(7) .0171(7) -.0013(6) -.0021(6) -.0019(6)
C22 .0315(8) .0193(7) .0259(8) -.0047(6) -.0058(7) .0020(6)
C23 .0375(9) .0251(8) .0274(9) .0011(7) -.0125(7) .0030(7)
C24 .0307(9) .0354(9) .0319(9) -.0019(7) -.0137(8) -.0057(7)
C25 .0316(9) .0325(9) .0334(9) -.0126(7) -.0066(8) -.0026(7)
C26 .0307(8) .0239(8) .0228(8) -.0071(7) -.0040(7) .0045(7)
C27 .0199(7) .0175(7) .0223(7) -.0019(6) -.0069(6) .0032(6)
C28 .0216(8) .0266(8) .0294(9) -.0036(6) -.0029(7) -.0005(7)
C29 .0295(9) .0334(9) .0334(9) .0015(7) -.0047(8) -.0056(7)
C30 .0440(10) .0235(8) .0378(10) .0011(7) -.0155(9) -.0059(7)
C31 .0381(9) .0226(8) .0440(10) -.0109(7) -.0209(9) .0050(7)
C32 .0215(8) .0243(8) .0322(9) -.0052(6) -.0086(7) .0068(7)
C33 .0190(7) .0205(7) .0226(8) -.0036(6) -.0050(6) .0051(6)
C34 .0276(8) .0237(8) .0227(8) -.0038(6) -.0054(7) -.0001(6)
C35 .0361(9) .0332(9) .0215(9) -.0094(7) -.0073(7) .0057(7)
C36 .0313(8) .0255(8) .0328(9) -.0074(7) -.0111(7) .0115(7)
C37 .0280(8) .0192(8) .0359(9) -.0004(6) -.0086(7) .0019(7)
C38 .0261(8) .0254(8) .0226(8) -.0003(6) -.0032(7) .0001(6)
P1 .0249(2) .0282(2) .0200(2) -.00944(16) -.00537(16) .00512(16)
P21 .01893(19) .01805(18) .0184(2) -.00135(14) -.00092(15) .00284(14)
S1 .0461(3) .0576(3) .0334(3) -.0251(2) -.0221(2) .0133(2)
S21 .0244(2) .0370(2) .0303(2) -.00064(17) .00723(17) .00658(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.385(3) ?
C1 C2 . 1.396(2) ?
C1 P1 . 1.8226(18) ?
C2 C3 . 1.388(3) ?
C2 H2 . .93(2) ?
C3 C4 . 1.374(3) ?
C3 H3 . .94(2) ?
C4 C5 . 1.387(3) ?
C4 H4 . .96(2) ?
C5 C6 . 1.392(3) ?
C5 H5 . .89(2) ?
C6 H6 . .98(2) ?
C7 C8 . 1.392(2) ?
C7 C12 . 1.402(2) ?
C7 P1 . 1.8181(17) ?
C8 C9 . 1.387(2) ?
C8 H8 . .931(19) ?
C9 C10 . 1.382(3) ?
C9 H9 . .91(2) ?
C10 C11 . 1.386(3) ?
C10 H10 . .97(2) ?
C11 C12 . 1.382(3) ?
C11 H11 . .95(2) ?
C12 H12 . .93(2) ?
C13 C18 . 1.390(2) ?
C13 C14 . 1.396(2) ?
C13 P1 . 1.8139(17) ?
C14 C15 . 1.380(2) ?
C14 H14 . 1.01(2) ?
C15 C16 . 1.383(3) ?
C15 H15 . .93(2) ?
C16 C17 . 1.373(3) ?
C16 H16 . .99(2) ?
C17 C18 . 1.392(3) ?
C17 H17 . .98(2) ?
C18 H18 . .963(19) ?
C21 C26 . 1.390(2) ?
C21 C22 . 1.397(2) ?
C21 P21 . 1.8116(17) ?
C22 C23 . 1.379(3) ?
C22 H22 . .99(2) ?
C23 C24 . 1.383(3) ?
C23 H23 . .92(2) ?
C24 C25 . 1.378(3) ?
C24 H24 . .93(2) ?
C25 C26 . 1.384(3) ?
C25 H25 . .95(2) ?
C26 H26 . .943(19) ?
C27 C32 . 1.385(2) ?
C27 C28 . 1.398(2) ?
C27 P21 . 1.8218(17) ?
C28 C29 . 1.385(2) ?
C28 H28 . .967(19) ?
C29 C30 . 1.380(3) ?
C29 H29 . .98(2) ?
C30 C31 . 1.378(3) ?
C30 H30 . .92(2) ?
C31 C32 . 1.386(3) ?
C31 H31 . .97(2) ?
C32 H32 . .903(18) ?
C33 C34 . 1.394(2) ?
C33 C38 . 1.397(2) ?
C33 P21 . 1.8189(16) ?
C34 C35 . 1.389(2) ?
C34 H34 . .929(19) ?
C35 C36 . 1.385(3) ?
C35 H35 . .95(2) ?
C36 C37 . 1.392(3) ?
C36 H36 . .97(2) ?
C37 C38 . 1.382(2) ?
C37 H37 . .931(19) ?
C38 H38 . .924(19) ?
P1 S1 . 1.9545(9) ?
P21 S21 . 1.9528(9) ?