#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006901.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_2006901
loop_
_publ_author_name
'McWhannell, M. Anna'
'Rosair, Georgina M.'
'Welch, Alan J.'
_publ_section_title
;
1-[Chloro(diphenylphosphino)gold(I)-P]-2-phenyl-1,2-dicarba-closo-dodecaborane(1
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              13
_journal_page_last               15
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Au Cl {(C6 H5)2 P (C8 H15 B10)}]'
_chemical_formula_sum            'C20 H25 Au B10 Cl P'
_chemical_formula_weight         636.89
_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                 101.462(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6749(8)
_cell_length_b                   14.531(2)
_cell_length_c                   18.053(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2487.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.701
_refine_ls_R_factor_obs          .0510
_refine_ls_wR_factor_obs         .0960
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2006901
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_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
Au1 .0347(2) .0361(2) .0349(2) .0000(2) .00150(12) .0052(3)
P1 .0300(11) .0365(14) .0289(12) .0025(11) .0054(10) -.0005(12)
Cl1 .051(2) .050(2) .065(2) .0048(14) -.0075(15) .018(2)
C1 .031(4) .035(6) .028(5) .004(4) .004(4) -.008(4)
C2 .025(4) .045(6) .032(5) .001(4) .007(4) .001(5)
B3 .033(5) .023(5) .047(7) -.003(5) .008(5) .003(5)
B4 .032(5) .052(8) .030(6) -.003(6) .001(5) .012(6)
B5 .026(4) .050(7) .028(5) -.003(6) .007(4) .004(6)
B6 .033(5) .050(8) .035(6) .001(5) .011(5) -.007(6)
B7 .049(7) .035(6) .065(11) -.014(6) .006(7) .009(7)
B8 .043(6) .043(7) .072(10) .009(6) .017(7) .013(8)
B9 .039(6) .085(12) .033(7) -.005(7) .010(5) .031(8)
B10 .041(6) .079(11) .027(6) -.001(7) .013(5) .011(7)
B11 .030(5) .060(8) .036(7) .006(6) .016(5) .006(6)
B12 .042(6) .050(8) .041(7) -.004(6) .006(6) .014(7)
C21 .039(5) .045(7) .028(5) -.018(5) -.005(4) .003(5)
C22 .058(7) .065(8) .033(6) -.010(7) -.006(5) -.004(6)
C23 .093(11) .080(10) .032(7) -.020(10) -.004(7) -.010(7)
C24 .072(9) .094(14) .046(8) -.021(9) -.012(7) .014(9)
C25 .058(7) .055(8) .064(9) .004(7) -.001(7) .035(8)
C26 .039(5) .053(7) .054(7) .002(5) .003(5) .007(7)
C31 .035(5) .041(7) .030(5) -.005(4) .016(4) -.005(5)
C32 .046(6) .058(8) .039(6) .004(6) .013(5) -.013(6)
C33 .042(6) .043(7) .081(10) .002(5) .030(6) .001(7)
C34 .069(8) .060(8) .060(8) -.006(7) .042(7) -.022(7)
C35 .081(9) .043(7) .038(6) -.002(7) .037(7) -.001(6)
C36 .048(6) .068(9) .034(6) -.004(7) .008(5) .001(7)
C41 .029(4) .041(6) .034(5) -.003(4) .005(4) .006(5)
C42 .035(6) .078(10) .081(11) .006(7) -.001(6) -.028(9)
C43 .051(8) .096(15) .117(16) .001(9) -.028(9) -.034(14)
C44 .074(10) .076(12) .074(11) -.028(9) -.044(9) .006(10)
C45 .077(8) .041(7) .052(7) -.010(7) .014(7) -.022(6)
C46 .045(6) .043(6) .064(8) -.001(5) .000(6) .009(6)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Au1 -.07440(4) -.57751(3) -.18275(3) .03597(12) Uani d . 1 . Au
P1 -.2133(3) -.4784(2) -.25742(15) .0318(6) Uani d . 1 . P
Cl1 .0536(3) -.6817(2) -.1030(2) .0580(9) Uani d . 1 . Cl
C1 -.1154(10) -.4001(7) -.3139(6) .032(2) Uani d . 1 . C
C2 .0551(10) -.3665(8) -.2715(6) .034(2) Uani d . 1 . C
B3 -.0857(12) -.2881(8) -.2816(8) .034(3) Uani d . 1 . B
H3 -.1261(12) -.2590(8) -.2337(8) .041 Uiso calc R 1 . H
B4 -.1956(12) -.3163(10) -.3697(7) .039(3) Uani d . 1 . B
H4 -.3099(12) -.3038(10) -.3790(7) .046 Uiso calc R 1 . H
B5 -.1268(10) -.4122(10) -.4090(6) .034(3) Uani d . 1 . B
H5 -.1952(10) -.4622(10) -.4446(6) .041 Uiso calc R 1 . H
B6 .0271(12) -.4473(10) -.3443(7) .039(3) Uani d . 1 . B
H6 .0568(12) -.5202(10) -.3362(7) .046 Uiso calc R 1 . H
B7 .0858(15) -.2572(10) -.3017(9) .050(4) Uani d . 1 . B
H7 .1550(15) -.2065(10) -.2674(9) .060 Uiso calc R 1 . H
B8 -.0742(14) -.2262(11) -.3650(10) .052(4) Uani d . 1 . B
H8 -.1098(14) -.1542(11) -.3719(10) .062 Uiso calc R 1 . H
B9 -.0974(14) -.3026(13) -.4418(8) .052(4) Uani d . 1 . B
H9 -.1469(14) -.2810(13) -.4993(8) .062 Uiso calc R 1 . H
B10 .0427(14) -.3823(13) -.4245(8) .048(4) Uani d . 1 . B
H10 .0861(14) -.4134(13) -.4706(8) .058 Uiso calc R 1 . H
B11 .1543(12) -.3561(11) -.3396(7) .041(3) Uani d . 1 . B
H11 .2682(12) -.3702(11) -.3296(7) .049 Uiso calc R 1 . H
B12 .0743(13) -.2661(11) -.4001(8) .044(3) Uani d . 1 . B
H12 .1355(13) -.2205(11) -.4300(8) .053 Uiso calc R 1 . H
C21 .1223(11) -.3970(8) -.1928(6) .039(3) Uani d . 1 . C
C22 .0890(14) -.3598(10) -.1290(7) .054(3) Uani d . 1 . C
H22 .0149(14) -.3180(10) -.1340(7) .065 Uiso calc R 1 . H
C23 .1621(18) -.3825(12) -.0569(8) .071(4) Uani d . 1 . C
H23 .1390(18) -.3561(12) -.0140(8) .085 Uiso calc R 1 . H
C24 .2705(17) -.4458(12) -.0515(9) .074(5) Uani d . 1 . C
H24 .3221(17) -.4609(12) -.0039(9) .089 Uiso calc R 1 . H
C25 .3033(14) -.4857(10) -.1117(9) .061(4) Uani d . 1 . C
H25 .3755(14) -.5289(10) -.1061(9) .073 Uiso calc R 1 . H
C26 .2285(12) -.4623(9) -.1842(8) .049(3) Uani d . 1 . C
H26 .2505(12) -.4908(9) -.2265(8) .059 Uiso calc R 1 . H
C31 -.3098(10) -.4032(7) -.2048(6) .034(2) Uani d . 1 . C
C32 -.4110(12) -.3391(10) -.2374(7) .047(3) Uani d . 1 . C
H32 -.4295(12) -.3299(10) -.2894(7) .056 Uiso calc R 1 . H
C33 -.4829(13) -.2900(9) -.1930(9) .053(3) Uani d . 1 . C
H33 -.5534(13) -.2493(9) -.2149(9) .063 Uiso calc R 1 . H
C34 -.4516(15) -.3005(10) -.1162(8) .059(4) Uani d . 1 . C
H34 -.5017(15) -.2661(10) -.0870(8) .071 Uiso calc R 1 . H
C35 -.3500(15) -.3594(9) -.0807(7) .050(3) Uani d . 1 . C
H35 -.3284(15) -.3643(9) -.0283(7) .060 Uiso calc R 1 . H
C36 -.2799(12) -.4118(11) -.1261(7) .050(3) Uani d . 1 . C
H36 -.2114(12) -.4536(11) -.1035(7) .060 Uiso calc R 1 . H
C41 -.3388(10) -.5368(8) -.3305(6) .035(2) Uani d . 1 . C
C42 -.4812(12) -.5170(12) -.3496(9) .066(4) Uani d . 1 . C
H42 -.5194(12) -.4717(12) -.3233(9) .079 Uiso calc R 1 . H
C43 -.5657(16) -.5634(14) -.4068(12) .094(7) Uani d . 1 . C
H43 -.6613(16) -.5491(14) -.4186(12) .113 Uiso calc R 1 . H
C44 -.5146(17) -.6306(13) -.4474(10) .083(6) Uani d . 1 . C
H44 -.5731(17) -.6606(13) -.4873(10) .099 Uiso calc R 1 . H
C45 -.3756(15) -.6519(9) -.4274(8) .056(3) Uani d . 1 . C
H45 -.3387(15) -.6974(9) -.4541(8) .068 Uiso calc R 1 . H
C46 -.2891(13) -.6086(9) -.3698(8) .052(3) Uani d . 1 . C
H46 -.1954(13) -.6269(9) -.3560(8) .062 Uiso calc R 1 . H
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
Au1 P1 . 2.232(3) y
Au1 Cl1 . 2.279(3) y
P1 C41 . 1.816(11) y
P1 C31 . 1.822(10) y
P1 C1 . 1.902(11) y
C1 B4 . 1.670(15) y
C1 B5 . 1.707(14) y
C1 B6 . 1.724(14) y
C1 B3 . 1.734(15) y
C1 C2 . 1.744(13) y
C2 C21 . 1.506(14) y
C2 B11 . 1.71(2) y
C2 B7 . 1.72(2) y
C2 B6 . 1.74(2) y
C2 B3 . 1.76(2) y
B3 B4 . 1.78(2) y
B3 B8 . 1.78(2) y
B3 B7 . 1.82(2) y
B4 B8 . 1.75(2) y
B4 B5 . 1.75(2) y
B4 B9 . 1.77(2) y
B5 B9 . 1.74(2) y
B5 B10 . 1.77(2) y
B5 B6 . 1.77(2) y
B6 B10 . 1.76(2) y
B6 B11 . 1.80(2) y
B7 B12 . 1.76(2) y
B7 B11 . 1.78(2) y
B7 B8 . 1.79(2) y
B8 B9 . 1.76(2) y
B8 B12 . 1.78(2) y
B9 B10 . 1.76(2) y
B9 B12 . 1.76(2) y
B10 B11 . 1.73(2) y
B10 B12 . 1.76(2) y
B11 B12 . 1.78(2) y
C21 C22 . 1.37(2) ?
C21 C26 . 1.38(2) ?
C22 C23 . 1.39(2) ?
C23 C24 . 1.38(2) ?
C24 C25 . 1.33(2) ?
C25 C26 . 1.40(2) ?
C31 C32 . 1.39(2) ?
C31 C36 . 1.399(15) ?
C32 C33 . 1.36(2) ?
C33 C34 . 1.37(2) ?
C34 C35 . 1.36(2) ?
C35 C36 . 1.39(2) ?
C41 C42 . 1.38(2) ?
C41 C46 . 1.40(2) ?
C42 C43 . 1.36(2) ?
C43 C44 . 1.37(3) ?
C44 C45 . 1.36(2) ?
C45 C46 . 1.35(2) ?