#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014711.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_2014711
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m90
_journal_page_last  m92
_publ_section_title
;
Aurophilic interactions in \m-(<i>p</i>-phenylenediethynyl)tris[(trimethyl
phosphite)gold(I)] dichloromethane hemisolvate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Millar, David'
  'Zakharov, Lev N.'
  'Rheingold, Arnold L.'
  'Linda H. Doerrer'
_chemical_formula_moiety  'C16 H22 Au2 O6 P2, 0.5 C H2 Cl2'
_chemical_formula_sum            'C16.5 H33 Au2 Cl O6 P2'
_[local]_cod_chemical_formula_sum_orig 'C16.5  H33 Au2 Cl1 O6 P2'
_chemical_formula_iupac  '[Au2 (C10 H4) (C3 H9 O3 P)2], 0.5C H2 Cl2'
_chemical_formula_weight  808.69
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  16.6892(9)
_cell_length_b  13.8568(8)
_cell_length_c  20.4250(12)
_cell_angle_alpha  90.00
_cell_angle_beta  105.2250(10)
_cell_angle_gamma  90.00
_cell_volume  4557.7(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  2.357
_diffrn_ambient_temperature  100(2)
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
  Au1 0.268333(8) 0.247168(8) 0.703911(6) 0.01723(5) Uani d . 1 . . Au
  Au2 0.078153(8) 0.753356(8) 0.203780(6) 0.01685(5) Uani d . 1 . . Au
  P1 0.31078(6) 0.15126(6) 0.79510(4) 0.02124(19) Uani d . 1 . . P
  P2 0.03857(5) 0.84523(6) 0.11004(4) 0.01784(17) Uani d . 1 . . P
  O1 0.3355(3) 0.1958(2) 0.86847(14) 0.0630(12) Uani d . 1 . . O
  O2 0.39111(16) 0.09516(19) 0.79001(13) 0.0293(6) Uani d . 1 . . O
  O3 0.24760(15) 0.07199(17) 0.80695(11) 0.0214(5) Uani d . 1 . . O
  O4 0.11540(14) 0.89541(17) 0.09349(12) 0.0219(5) Uani d . 1 . . O
  O5 -0.02113(15) 0.93378(17) 0.11065(12) 0.0225(5) Uani d . 1 . . O
  O6 -0.01239(15) 0.79279(19) 0.04238(12) 0.0241(5) Uani d . 1 . . O
  C1 0.2400(2) 0.3292(2) 0.62044(16) 0.0177(6) Uani d . 1 . . C
  C2 0.2224(2) 0.3780(2) 0.56982(16) 0.0170(6) Uani d . 1 . . C
  C3 0.1986(2) 0.4371(2) 0.50999(16) 0.0170(6) Uani d . 1 . . C
  C4 0.1802(2) 0.3972(2) 0.44500(16) 0.0186(7) Uani d . 1 . . C
  H4 0.1832 0.3307 0.4398 0.022 Uiso calc R 1 . . H
  C5 0.1574(2) 0.4559(2) 0.38798(16) 0.0177(6) Uani d . 1 . . C
  H5 0.1451 0.4281 0.3451 0.021 Uiso calc R 1 . . H
  C6 0.1526(2) 0.5562(2) 0.39406(16) 0.0173(6) Uani d . 1 . . C
  C7 0.1713(2) 0.5960(2) 0.45958(17) 0.0223(7) Uani d . 1 . . C
  H7 0.1687 0.6625 0.4649 0.027 Uiso calc R 1 . . H
  C8 0.1937(2) 0.5373(2) 0.51626(16) 0.0204(7) Uani d . 1 . . C
  H8 0.2056 0.5649 0.5592 0.024 Uiso calc R 1 . . H
  C9 0.1301(2) 0.6173(2) 0.33532(16) 0.0191(7) Uani d . 1 . . C
  C10 0.1116(2) 0.6704(2) 0.28663(16) 0.0186(7) Uani d . 1 . . C
  C11 0.3268(4) 0.2883(4) 0.8858(2) 0.068(2) Uani d . 1 . . C
  H11A 0.3806 0.3174 0.9018 0.102 Uiso calc R 1 . . H
  H11B 0.2984 0.2903 0.9210 0.102 Uiso calc R 1 . . H
  H11C 0.2952 0.3230 0.8469 0.102 Uiso calc R 1 . . H
  C12 0.4307(2) 0.0228(3) 0.84000(19) 0.0328(9) Uani d . 1 . . C
  H12A 0.4661 0.0542 0.8788 0.039 Uiso calc R 1 . . H
  H12B 0.4631 -0.0201 0.8203 0.039 Uiso calc R 1 . . H
  H12C 0.3888 -0.0134 0.8537 0.039 Uiso calc R 1 . . H
  C13 0.2145(2) 0.0059(2) 0.75163(18) 0.0253(8) Uani d . 1 . . C
  H13A 0.1956 0.0415 0.7101 0.030 Uiso calc R 1 . . H
  H13B 0.1688 -0.0292 0.7605 0.030 Uiso calc R 1 . . H
  H13C 0.2571 -0.0386 0.7476 0.030 Uiso calc R 1 . . H
  C14 0.1076(2) 0.9598(3) 0.0364(2) 0.0327(9) Uani d . 1 . . C
  H14A 0.0812 0.9265 -0.0048 0.039 Uiso calc R 1 . . H
  H14B 0.1618 0.9810 0.0346 0.039 Uiso calc R 1 . . H
  H14C 0.0747 1.0147 0.0415 0.039 Uiso calc R 1 . . H
  C15 -0.0983(2) 0.9190(3) 0.1292(2) 0.0355(9) Uani d . 1 . . C
  H15A -0.1336 0.8767 0.0969 0.043 Uiso calc R 1 . . H
  H15B -0.1257 0.9799 0.1294 0.043 Uiso calc R 1 . . H
  H15C -0.0868 0.8907 0.1736 0.043 Uiso calc R 1 . . H
  C16 0.0178(3) 0.7021(3) 0.0237(2) 0.0389(10) Uani d . 1 . . C
  H16A 0.0684 0.7128 0.0107 0.047 Uiso calc R 1 . . H
  H16B -0.0230 0.6745 -0.0137 0.047 Uiso calc R 1 . . H
  H16C 0.0283 0.6588 0.0616 0.047 Uiso calc R 1 . . H
  C17 -0.0116(7) 0.2125(7) 0.2280(4) 0.046(2) Uiso d PD 0.50 A -1 C
  H17A -0.0637 0.2468 0.2220 0.056 Uiso calc PR 0.50 A -1 H
  H17B 0.0330 0.2589 0.2429 0.056 Uiso calc PR 0.50 A -1 H
  Cl1 -0.0036(2) 0.1253(3) 0.2923(2) 0.0921(12) Uani d PD 0.50 A -1 Cl
  Cl2 -0.0069(3) 0.1656(4) 0.1506(3) 0.1178(17) Uani d PD 0.50 A -1 Cl
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 0.02684(8) 0.01502(7) 0.00959(7) -0.00155(5) 0.00433(5) 0.00245(4)
  Au2 0.01786(7) 0.01849(8) 0.01276(7) 0.00057(5) 0.00149(5) 0.00550(4)
  P1 0.0350(5) 0.0170(4) 0.0099(4) -0.0039(4) 0.0026(3) 0.0026(3)
  P2 0.0176(4) 0.0215(4) 0.0134(4) 0.0011(3) 0.0023(3) 0.0053(3)
  O1 0.144(4) 0.0214(15) 0.0117(14) -0.0185(19) -0.0008(17) 0.0012(11)
  O2 0.0222(13) 0.0403(15) 0.0226(13) -0.0019(11) 0.0010(10) 0.0130(11)
  O3 0.0284(13) 0.0203(12) 0.0175(12) 0.0009(10) 0.0095(10) 0.0027(9)
  O4 0.0192(12) 0.0275(13) 0.0191(12) 0.0020(10) 0.0052(10) 0.0103(10)
  O5 0.0224(12) 0.0246(12) 0.0234(13) 0.0064(10) 0.0113(10) 0.0103(10)
  O6 0.0215(13) 0.0288(14) 0.0182(13) 0.0044(10) -0.0014(10) 0.0007(10)
  C1 0.0239(17) 0.0159(15) 0.0119(15) -0.0006(13) 0.0025(13) -0.0004(12)
  C2 0.0182(16) 0.0206(16) 0.0129(15) -0.0020(13) 0.0055(12) -0.0028(12)
  C3 0.0169(15) 0.0217(16) 0.0134(15) -0.0005(13) 0.0057(12) 0.0036(12)
  C4 0.0253(17) 0.0168(15) 0.0141(15) -0.0003(13) 0.0059(13) -0.0006(12)
  C5 0.0183(16) 0.0233(16) 0.0116(15) -0.0006(13) 0.0041(12) -0.0005(12)
  C6 0.0163(15) 0.0238(16) 0.0125(15) 0.0024(13) 0.0050(12) 0.0044(12)
  C7 0.034(2) 0.0180(16) 0.0173(17) 0.0037(14) 0.0105(14) 0.0025(13)
  C8 0.0285(18) 0.0234(17) 0.0106(15) 0.0009(14) 0.0074(13) -0.0008(13)
  C9 0.0195(16) 0.0233(17) 0.0154(16) 0.0019(13) 0.0063(13) 0.0015(13)
  C10 0.0172(15) 0.0221(17) 0.0155(16) 0.0019(13) 0.0023(12) 0.0036(13)
  C11 0.095(4) 0.057(3) 0.030(2) 0.052(3) -0.021(3) -0.021(2)
  C12 0.032(2) 0.036(2) 0.025(2) 0.0030(17) -0.0025(16) 0.0115(16)
  C13 0.0268(19) 0.0225(17) 0.0243(19) -0.0049(14) 0.0025(15) 0.0021(14)
  C14 0.028(2) 0.041(2) 0.031(2) 0.0031(17) 0.0111(16) 0.0210(18)
  C15 0.026(2) 0.037(2) 0.049(3) 0.0067(17) 0.0207(19) 0.0128(19)
  C16 0.034(2) 0.038(2) 0.036(2) 0.0067(19) -0.0066(18) -0.0138(19)
  Cl1 0.0421(16) 0.082(2) 0.142(4) 0.0004(16) 0.006(2) 0.037(2)
  Cl2 0.115(3) 0.120(4) 0.136(4) -0.071(3) 0.063(3) -0.038(3)
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 C1 . 2.000(3) yes
  Au1 P1 . 2.2459(8) yes
  Au1 Au2 6_566 3.1733(2) no
  Au2 Au2 2 3.5995(3) yes
  Au2 C10 . 2.000(3) yes
  Au2 P2 . 2.2492(8) yes
  Au2 Au1 6_565 3.1733(2) yes
  P1 O1 . 1.572(3) yes
  P1 O2 . 1.577(3) yes
  P1 O3 . 1.585(2) yes
  P2 O4 . 1.571(2) yes
  P2 O5 . 1.583(2) yes
  P2 O6 . 1.595(2) yes
  O1 C11 . 1.347(6) no
  O2 C12 . 1.460(4) no
  O3 C13 . 1.447(4) no
  O4 C14 . 1.447(4) no
  O5 C15 . 1.449(4) no
  O6 C16 . 1.442(5) no
  C1 C2 . 1.205(4) yes
  C2 C3 . 1.438(4) yes
  C3 C4 . 1.396(4) no
  C3 C8 . 1.398(5) no
  C4 C5 . 1.390(4) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.400(5) no
  C5 H5 . 0.9300 no
  C6 C7 . 1.405(5) no
  C6 C9 . 1.435(4) yes
  C7 C8 . 1.384(5) no
  C7 H7 . 0.9300 no
  C8 H8 . 0.9300 no
  C9 C10 . 1.210(5) yes
  C11 H11A . 0.9600 no
  C11 H11B . 0.9600 no
  C11 H11C . 0.9600 no
  C12 H12A . 0.9600 no
  C12 H12B . 0.9600 no
  C12 H12C . 0.9600 no
  C13 H13A . 0.9600 no
  C13 H13B . 0.9600 no
  C13 H13C . 0.9600 no
  C14 H14A . 0.9600 no
  C14 H14B . 0.9600 no
  C14 H14C . 0.9600 no
  C15 H15A . 0.9600 no
  C15 H15B . 0.9600 no
  C15 H15C . 0.9600 no
  C16 H16A . 0.9600 no
  C16 H16B . 0.9600 no
  C16 H16C . 0.9600 no
  C17 Cl2 . 1.730(9) no
  C17 Cl1 . 1.763(8) no
  C17 H17A . 0.9700 no
  C17 H17B . 0.9700 no
_cod_database_code 2014711