#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011309.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_2011309
loop_
_publ_author_name
'Ellis, Dianne D.'
'Spek, Anthony L.'
_publ_section_title
;
Chlorobis(triphenylphosphine)nickel(I) tetrahydrofuran solvate and an
unsolvated trigonal phase of chlorotris(triphenylphosphine)nickel(I).
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1067
_journal_page_last               1070
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[NiCl (C18 H15 P)3 ]'
_chemical_formula_moiety         'C54 H45 Cl Ni P3'
_chemical_formula_sum            'C54 H45 Cl Ni P3'
_chemical_formula_weight         880.97
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.0125(8)
_cell_length_b                   19.0125(8)
_cell_length_c                   10.4507(7)
_cell_measurement_temperature    150(2)
_cell_volume                     3271.6(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.341
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               2011309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
Ni1 .0000 .0000 .59434(8) .01643(15) Uani d S 1 . . Ni
Cl1 .0000 .0000 .37490(13) .0293(3) Uani d S 1 . . Cl
P1 .03782(5) .12765(5) .67244(8) .01921(17) Uani d . 1 . . P
C111 .14886(19) .19178(19) .6793(3) .0198(6) Uani d . 1 . . C
C112 .1912(2) .2538(2) .7683(3) .0289(8) Uani d . 1 . . C
H112 .1627 .2649 .8324 .035 Uiso calc R 1 . . H
C113 .2753(2) .2989(2) .7620(4) .0349(8) Uani d . 1 . . C
H113 .3041 .3418 .8212 .042 Uiso calc R 1 . . H
C114 .3177(2) .2827(2) .6719(4) .0318(8) Uani d . 1 . . C
H114 .3754 .3130 .6706 .038 Uiso calc R 1 . . H
C115 .2760(2) .2221(2) .5832(3) .0318(8) Uani d . 1 . . C
H115 .3050 .2108 .5202 .038 Uiso calc R 1 . . H
C116 .1917(2) .1776(2) .5859(3) .0249(7) Uani d . 1 . . C
H116 .1633 .1370 .5230 .030 Uiso calc R 1 . . H
C121 .0029(2) .13179(19) .8351(3) .0204(6) Uani d . 1 . . C
C122 .0417(2) .1209(2) .9398(3) .0253(7) Uani d . 1 . . C
H122 .0900 .1185 .9280 .030 Uiso calc R 1 . . H
C123 .0095(2) .1134(2) 1.0618(3) .0305(8) Uani d . 1 . . C
H123 .0358 .1057 1.1332 .037 Uiso calc R 1 . . H
C124 -.0602(2) .1172(2) 1.0798(3) .0332(9) Uani d . 1 . . C
H124 -.0817 .1120 1.1635 .040 Uiso calc R 1 . . H
C125 -.0989(2) .1286(2) .9769(3) .0345(8) Uani d . 1 . . C
H125 -.1470 .1313 .9895 .041 Uiso calc R 1 . . H
C126 -.0668(2) .1361(2) .8537(3) .0259(7) Uani d . 1 . . C
H126 -.0931 .1441 .7826 .031 Uiso calc R 1 . . H
C131 .0140(2) .1964(2) .5825(3) .0220(7) Uani d . 1 . . C
C132 -.0154(2) .1772(2) .4581(3) .0261(7) Uani d . 1 . . C
H132 -.0248 .1278 .4202 .031 Uiso calc R 1 . . H
C133 -.0312(2) .2303(2) .3891(3) .0328(8) Uani d . 1 . . C
H133 -.0529 .2161 .3051 .039 Uiso calc R 1 . . H
C134 -.0162(2) .3026(2) .4401(3) .0348(9) Uani d . 1 . . C
H134 -.0272 .3383 .3917 .042 Uiso calc R 1 . . H
C135 .0151(2) .3235(2) .5631(4) .0333(8) Uani d . 1 . . C
H135 .0261 .3739 .5990 .040 Uiso calc R 1 . . H
C136 .0301(2) .2715(2) .6323(3) .0283(8) Uani d . 1 . . C
H136 .0519 .2865 .7161 .034 Uiso calc R 1 . . H
Ni2 .3333 .6667 .37294(7) .01646(15) Uani d S 1 . . Ni
Cl2 .3333 .6667 .59166(12) .0279(3) Uani d S 1 . . Cl
P2 .20882(5) .57495(5) .29165(8) .01965(16) Uani d . 1 . . P
C211 .19351(19) .4716(2) .2867(3) .0207(7) Uani d . 1 . . C
C212 .2248(2) .4488(2) .3882(3) .0298(8) Uani d . 1 . . C
H212 .2550 .4873 .4529 .036 Uiso calc R 1 . . H
C213 .2129(2) .3710(3) .3969(4) .0373(9) Uani d . 1 . . C
H213 .2339 .3559 .4676 .045 Uiso calc R 1 . . H
C214 .1700(3) .3153(3) .3012(4) .0401(10) Uani d . 1 . . C
H214 .1623 .2620 .3055 .048 Uiso calc R 1 . . H
C215 .1386(2) .3370(2) .2002(4) .0348(9) Uani d . 1 . . C
H215 .1089 .2984 .1354 .042 Uiso calc R 1 . . H
C216 .1500(2) .4149(2) .1921(3) .0285(8) Uani d . 1 . . C
H216 .1282 .4295 .1219 .034 Uiso calc R 1 . . H
C221 .11562(19) .5520(2) .3784(3) .0215(6) Uani d . 1 . . C
C222 .1199(2) .5701(2) .5080(3) .0279(7) Uani d . 1 . . C
H222 .1711 .5982 .5495 .033 Uiso calc R 1 . . H
C223 .0490(2) .5471(2) .5768(3) .0342(9) Uani d . 1 . . C
H223 .0523 .5592 .6656 .041 Uiso calc R 1 . . H
C224 -.0255(2) .5072(2) .5187(4) .0380(9) Uani d . 1 . . C
H224 -.0733 .4927 .5666 .046 Uiso calc R 1 . . H
C225 -.0309(2) .4880(2) .3887(4) .0336(8) Uani d . 1 . . C
H225 -.0825 .4597 .3481 .040 Uiso calc R 1 . . H
C226 .0387(2) .5101(2) .3195(3) .0273(7) Uani d . 1 . . C
H226 .0348 .4969 .2312 .033 Uiso calc R 1 . . H
C231 .18691(19) .5962(2) .1295(3) .0217(6) Uani d . 1 . . C
C232 .1484(2) .6415(2) .1136(3) .0247(7) Uani d . 1 . . C
H232 .1280 .6558 .1860 .030 Uiso calc R 1 . . H
C233 .1398(2) .6660(2) -.0083(3) .0319(8) Uani d . 1 . . C
H233 .1133 .6968 -.0185 .038 Uiso calc R 1 . . H
C234 .1694(2) .6459(2) -.1141(3) .0328(8) Uani d . 1 . . C
H234 .1633 .6628 -.1970 .039 Uiso calc R 1 . . H
C235 .2078(2) .6012(2) -.0993(3) .0288(7) Uani d . 1 . . C
H235 .2283 .5873 -.1721 .035 Uiso calc R 1 . . H
C236 .2168(2) .5765(2) .0220(3) .0251(7) Uani d . 1 . . C
H236 .2436 .5459 .0315 .030 Uiso calc R 1 . . H
Ni3 .6667 .3333 1.07600(7) .01592(14) Uani d S 1 . . Ni
Cl3 .6667 .3333 1.29591(12) .0285(3) Uani d S 1 . . Cl
P3 .56358(5) .35084(5) .99768(8) .01946(17) Uani d . 1 . . P
C311 .52501(19) .30644(19) .8395(3) .0187(6) Uani d . 1 . . C
C312 .4591(2) .2286(2) .8268(3) .0253(7) Uani d . 1 . . C
H312 .4281 .2011 .9003 .030 Uiso calc R 1 . . H
C313 .4376(2) .1902(2) .7085(3) .0293(7) Uani d . 1 . . C
H313 .3927 .1366 .7015 .035 Uiso calc R 1 . . H
C314 .4818(2) .2302(2) .6011(3) .0303(8) Uani d . 1 . . C
H314 .4675 .2039 .5202 .036 Uiso calc R 1 . . H
C315 .5470(2) .3085(2) .6109(3) .0270(7) Uani d . 1 . . C
H315 .5768 .3362 .5365 .032 Uiso calc R 1 . . H
C316 .5690(2) .3469(2) .7298(3) .0223(7) Uani d . 1 . . C
H316 .6139 .4005 .7363 .027 Uiso calc R 1 . . H
C321 .47072(19) .3140(2) 1.0940(3) .0208(7) Uani d . 1 . . C
C322 .4683(2) .2867(3) 1.2171(3) .0362(9) Uani d . 1 . . C
H322 .5134 .2840 1.2503 .043 Uiso calc R 1 . . H
C323 .3999(3) .2632(4) 1.2924(4) .0555(14) Uani d . 1 . . C
H323 .3986 .2443 1.3770 .067 Uiso calc R 1 . . H
C324 .3341(2) .2669(3) 1.2458(3) .0381(9) Uani d . 1 . . C
H324 .2876 .2509 1.2981 .046 Uiso calc R 1 . . H
C325 .3360(2) .2935(2) 1.1247(3) .0331(8) Uani d . 1 . . C
H325 .2907 .2962 1.0923 .040 Uiso calc R 1 . . H
C326 .4038(2) .3170(3) 1.0480(3) .0337(9) Uani d . 1 . . C
H326 .4043 .3353 .9632 .040 Uiso calc R 1 . . H
C331 .5903(2) .4578(2) .9835(3) .0223(7) Uani d . 1 . . C
C332 .5613(2) .4882(2) .8894(3) .0297(8) Uani d . 1 . . C
H332 .5246 .4527 .8266 .036 Uiso calc R 1 . . H
C333 .5855(3) .5698(3) .8865(4) .0398(10) Uani d . 1 . . C
H333 .5651 .5900 .8218 .048 Uiso calc R 1 . . H
C334 .6391(3) .6224(3) .9771(4) .0451(11) Uani d . 1 . . C
H334 .6576 .6789 .9721 .054 Uiso calc R 1 . . H
C335 .6654(3) .5927(2) 1.0738(4) .0425(10) Uani d . 1 . . C
H335 .7003 .6282 1.1383 .051 Uiso calc R 1 . . H
C336 .6409(2) .5103(2) 1.0773(3) .0332(8) Uani d . 1 . . C
H336 .6592 .4899 1.1448 .040 Uiso calc R 1 . . H
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
Ni1 .0179(2) .0179(2) .0135(3) .00895(11) .000 .000
Cl1 .0367(5) .0367(5) .0145(7) .0183(3) .000 .000
P1 .0218(4) .0197(4) .0168(4) .0109(3) -.0005(3) -.0015(3)
C111 .0195(16) .0175(16) .0209(16) .0082(13) .0011(13) .0017(12)
C112 .0305(19) .0280(19) .0294(18) .0156(16) -.0015(15) -.0064(15)
C113 .033(2) .029(2) .042(2) .0154(17) -.0076(17) -.0087(16)
C114 .0185(17) .0277(19) .044(2) .0079(15) .0001(15) .0068(16)
C115 .032(2) .038(2) .0273(18) .0190(17) .0104(15) .0057(15)
C116 .0305(19) .0254(18) .0175(15) .0129(16) .0023(13) .0022(13)
C121 .0263(17) .0178(15) .0187(15) .0123(14) .0010(13) -.0012(12)
C122 .0297(18) .0242(17) .0204(16) .0123(15) -.0013(13) -.0024(13)
C123 .040(2) .035(2) .0153(15) .0184(18) -.0030(14) -.0040(14)
C124 .046(2) .031(2) .0195(17) .0172(18) .0071(16) -.0059(14)
C125 .034(2) .040(2) .037(2) .0240(19) .0077(16) -.0009(16)
C126 .0286(19) .0279(19) .0231(16) .0155(16) .0013(14) -.0019(14)
C131 .0196(16) .0232(16) .0234(16) .0109(14) .0032(12) .0053(13)
C132 .0298(19) .0263(18) .0225(17) .0142(16) .0012(14) .0008(13)
C133 .042(2) .037(2) .0213(17) .0212(18) -.0020(15) .0025(15)
C134 .045(2) .036(2) .0331(19) .0268(19) .0073(17) .0133(16)
C135 .044(2) .0267(19) .0343(19) .0219(18) .0065(16) .0019(15)
C136 .037(2) .0247(18) .0237(17) .0153(16) -.0022(14) -.0045(14)
Ni2 .0175(2) .0175(2) .0145(3) .00873(10) .000 .000
Cl2 .0349(5) .0349(5) .0138(6) .0174(3) .000 .000
P2 .0178(4) .0217(4) .0171(4) .0082(3) -.0007(3) -.0008(3)
C211 .0190(16) .0217(16) .0206(16) .0095(14) .0058(13) .0022(13)
C212 .0228(18) .0316(19) .0331(18) .0120(16) .0016(15) .0028(15)
C213 .034(2) .041(2) .043(2) .0232(19) .0045(17) .0132(18)
C214 .033(2) .029(2) .063(3) .0188(18) .0109(19) .0080(19)
C215 .030(2) .0233(18) .046(2) .0097(16) .0015(17) -.0096(16)
C216 .0236(18) .0242(18) .0344(19) .0094(15) .0005(15) -.0023(15)
C221 .0180(16) .0228(17) .0227(15) .0095(14) .0034(12) .0017(13)
C222 .0240(17) .0290(18) .0249(16) .0089(15) -.0014(13) -.0028(14)
C223 .037(2) .036(2) .0271(18) .0167(18) .0095(16) -.0042(15)
C224 .029(2) .039(2) .046(2) .0171(18) .0115(17) -.0045(18)
C225 .0209(18) .035(2) .043(2) .0125(16) -.0002(16) -.0044(17)
C226 .0237(17) .0278(18) .0265(17) .0100(15) -.0027(14) -.0044(14)
C231 .0195(16) .0240(17) .0191(15) .0091(14) -.0034(12) -.0024(12)
C232 .0227(17) .0286(18) .0231(16) .0132(15) -.0034(13) -.0028(14)
C233 .0288(19) .037(2) .0339(19) .0196(17) -.0085(15) -.0011(16)
C234 .035(2) .039(2) .0189(16) .0149(18) -.0084(15) -.0008(15)
C235 .0313(19) .035(2) .0201(15) .0169(17) -.0023(14) -.0043(14)
C236 .0183(16) .0258(17) .0287(17) .0092(14) -.0006(13) -.0019(14)
Ni3 .0182(2) .0182(2) .0114(3) .00910(11) .000 .000
Cl3 .0371(5) .0371(5) .0113(6) .0186(3) .000 .000
P3 .0180(4) .0249(4) .0161(4) .0112(3) .0006(3) .0022(3)
C311 .0220(16) .0228(16) .0153(14) .0142(14) -.0013(12) .0011(12)
C312 .0210(16) .0270(18) .0275(17) .0118(15) -.0025(13) .0042(14)
C313 .0280(18) .0236(18) .0358(19) .0124(15) -.0073(15) -.0043(14)
C314 .040(2) .038(2) .0244(17) .0280(18) -.0125(15) -.0076(15)
C315 .036(2) .037(2) .0191(16) .0258(18) .0015(14) .0030(14)
C316 .0197(16) .0260(17) .0244(17) .0137(14) .0010(13) .0022(13)
C321 .0166(15) .0255(17) .0193(15) .0097(14) .0029(12) .0016(13)
C322 .032(2) .065(3) .0206(17) .031(2) .0039(15) .0072(17)
C323 .049(3) .112(5) .0247(19) .055(3) .0149(18) .027(2)
C324 .034(2) .061(3) .0299(19) .031(2) .0110(16) .0098(18)
C325 .0268(19) .045(2) .0336(19) .0230(18) .0029(15) .0083(17)
C326 .035(2) .050(2) .0232(17) .0261(19) .0057(15) .0157(16)
C331 .0221(17) .0230(16) .0220(16) .0113(14) .0062(13) -.0008(13)
C332 .0303(19) .0322(19) .0311(18) .0190(16) .0044(15) .0016(15)
C333 .043(2) .034(2) .049(2) .024(2) .0167(19) .0092(18)
C334 .053(3) .026(2) .055(3) .018(2) .025(2) .0014(18)
C335 .039(2) .035(2) .040(2) .0075(19) .0119(18) -.0171(18)
C336 .031(2) .039(2) .0254(18) .0143(17) .0066(15) -.0056(16)
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
Ni1 Cl1 . 2.2933(17) y
Ni1 P1 3 2.3082(9) ?
Ni1 P1 . 2.3082(9) y
Ni1 P1 2 2.3083(9) ?
P1 C111 . 1.837(3) ?
P1 C131 . 1.841(3) ?
P1 C121 . 1.840(3) ?
C111 C116 . 1.382(4) ?
C111 C112 . 1.398(5) ?
C112 C113 . 1.388(5) ?
C112 H112 . .9500 ?
C113 C114 . 1.371(5) ?
C113 H113 . .9500 ?
C114 C115 . 1.379(5) ?
C114 H114 . .9500 ?
C115 C116 . 1.389(5) ?
C115 H115 . .9500 ?
C116 H116 . .9500 ?
C121 C126 . 1.381(5) ?
C121 C122 . 1.392(5) ?
C122 C123 . 1.390(5) ?
C122 H122 . .9500 ?
C123 C124 . 1.375(5) ?
C123 H123 . .9500 ?
C124 C125 . 1.379(5) ?
C124 H124 . .9500 ?
C125 C126 . 1.402(5) ?
C125 H125 . .9500 ?
C126 H126 . .9500 ?
C131 C132 . 1.390(5) ?
C131 C136 . 1.401(5) ?
C132 C133 . 1.391(5) ?
C132 H132 . .9500 ?
C133 C134 . 1.363(5) ?
C133 H133 . .9500 ?
C134 C135 . 1.389(5) ?
C134 H134 . .9500 ?
C135 C136 . 1.366(5) ?
C135 H135 . .9500 ?
C136 H136 . .9500 ?
Ni2 Cl2 . 2.2858(16) y
Ni2 P2 2_665 2.2887(9) ?
Ni2 P2 . 2.2887(9) y
Ni2 P2 3_565 2.2888(9) ?
P2 C211 . 1.837(3) ?
P2 C231 . 1.837(3) ?
P2 C221 . 1.838(3) ?
C211 C212 . 1.388(5) ?
C211 C216 . 1.390(5) ?
C212 C213 . 1.383(5) ?
C212 H212 . .9500 ?
C213 C214 . 1.387(6) ?
C213 H213 . .9500 ?
C214 C215 . 1.373(6) ?
C214 H214 . .9500 ?
C215 C216 . 1.387(5) ?
C215 H215 . .9500 ?
C216 H216 . .9500 ?
C221 C222 . 1.390(4) ?
C221 C226 . 1.410(5) ?
C222 C223 . 1.392(5) ?
C222 H222 . .9500 ?
C223 C224 . 1.369(6) ?
C223 H223 . .9500 ?
C224 C225 . 1.398(5) ?
C224 H224 . .9500 ?
C225 C226 . 1.376(5) ?
C225 H225 . .9500 ?
C226 H226 . .9500 ?
C231 C232 . 1.391(5) ?
C231 C236 . 1.393(4) ?
C232 C233 . 1.395(5) ?
C232 H232 . .9500 ?
C233 C234 . 1.378(5) ?
C233 H233 . .9500 ?
C234 C235 . 1.380(5) ?
C234 H234 . .9500 ?
C235 C236 . 1.392(5) ?
C235 H235 . .9500 ?
C236 H236 . .9500 ?
Ni3 P3 3_665 2.2966(9) ?
Ni3 P3 2_655 2.2966(9) ?
Ni3 P3 . 2.2966(9) y
Ni3 Cl3 . 2.2982(16) y
P3 C311 . 1.834(3) ?
P3 C331 . 1.838(3) ?
P3 C321 . 1.839(3) ?
C311 C312 . 1.387(5) ?
C311 C316 . 1.401(4) ?
C312 C313 . 1.389(5) ?
C312 H312 . .9500 ?
C313 C314 . 1.381(5) ?
C313 H313 . .9500 ?
C314 C315 . 1.385(5) ?
C314 H314 . .9500 ?
C315 C316 . 1.395(5) ?
C315 H315 . .9500 ?
C316 H316 . .9500 ?
C321 C322 . 1.380(5) ?
C321 C326 . 1.388(5) ?
C322 C323 . 1.388(5) ?
C322 H322 . .9500 ?
C323 C324 . 1.379(5) ?
C323 H323 . .9500 ?
C324 C325 . 1.356(5) ?
C324 H324 . .9500 ?
C325 C326 . 1.388(5) ?
C325 H325 . .9500 ?
C326 H326 . .9500 ?
C331 C336 . 1.387(5) ?
C331 C332 . 1.388(5) ?
C332 C333 . 1.380(5) ?
C332 H332 . .9500 ?
C333 C334 . 1.385(6) ?
C333 H333 . .9500 ?
C334 C335 . 1.368(6) ?
C334 H334 . .9500 ?
C335 C336 . 1.394(6) ?
C335 H335 . .9500 ?
C336 H336 . .9500 ?