#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010392.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_2010392
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  30
_journal_page_last  32
_publ_section_title
;
[Au~2~Cl~2~(fdpp)~3~]; A Structural Intermediate in the
Assembly of Gold-Phosphine Chain Polymers
;
loop_
_publ_author_name
  'Houlton, A.'
  'Mingos, D.M.P.'
  'Murphy, D.M.'
  'Williams, D.J.'
_chemical_formula_moiety
  '[{Au Cl [Fe (C17 H14 P )2 ]}2 {Fe (C17 H14 P )2 }] , 2C H2 Cl2'
_chemical_formula_sum  'C104 H88 Au2 Cl6 Fe3 P6'
_chemical_formula_weight  2297.8
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,y,1/2-z'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '-x,-y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  19.142(8)
_cell_length_b  20.759(4)
_cell_length_c  23.645(10)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  9395(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.624
_refine_ls_R_factor_obs  0.0496
_refine_ls_wR_factor_obs  0.0438
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Au .09590(10)
  .16500(10)
  .12270(10)
  .0380(10)
  Fe(1) .0 .0 .0 .0330(10)
  Fe(2) .27990(10)
  .28060(10)
  .13910(10)
  .0500(10)
  Cl .0849(2) .22740(10)
  .01200(10)
  .0590(10)
  P(1) -.00350(10)
  .09900(10)
  .12080(10)
  .0340(10)
  P(2) .21290(10)
  .12500(10)
  .12770(10)
  .0400(10)
  P(3) .1025(2) .27210(10)
  .16110(10)
  .0390(10)
  C(1) -.0013(5) .0232(4) .0838(4) .031(3)
  C(2) .0607(6) -.0111(5) .0702(4) .044(4)
  C(3) .0396(7) -.0723(5) .0487(4) .053(5)
  C(4) -.0324(7) -.0767(5) .0485(4) .054(5)
  C(5) -.0577(6) -.0184(5) .0702(4) .040(4)
  C(11) -.1495(4) .1118(3) .1246(3) .059(4)
  C(12) -.2127 .1407 .1101 .085(6)
  C(13) -.2134 .1935 .0736 .089(7)
  C(14) -.1509 .2173 .0516 .079(6)
  C(15) -.0877 .1883 .0661 .066(5)
  C(16) -.0869 .1356 .1027 .043(4)
  C(21) -.0296(4) .1195(3) .2345(3) .049(4)
  C(22) -.0309 .1033 .2918 .055(5)
  C(23) -.0181 .0399 .3086 .062(5)
  C(24) -.0041 -.0072 .2681 .052(4)
  C(25) -.0029 .0089 .2108 .042(4)
  C(26) -.0157 .0723 .1940 .031(3)
  C(31) .2834(6) .1815(5) .1410(5) .051(4)
  C(32) .2978(7) .2093(5) .1955(5) .060(5)
  C(33) .3592(8) .2483(6) .1904(8) .078(7)
  C(34) .3789(7) .2470(6) .1330(9) .088(7)
  C(35) .3325(6) .2060(5) .1020(6) .069(5)
  C(41) .1811(6) .3157(5) .1413(5) .048(4)
  C(42) .2245(7) .3539(5) .1758(5) .057(5)
  C(43) .2800(8) .3778(5) .1425(7) .076(6)
  C(44) .2687(7) .3570(6) .0852(6) .069(6)
  C(45) .2075(6) .3185(5) .0840(5) .050(4)
  C(51) .1711(3) .0465(4) .2159(3) .059(5)
  C(52) .1808 .0059 .2623 .077(6)
  C(53) .2479 -.0146 .2768 .066(5)
  C(54) .3052 .0055 .2450 .073(6)
  C(55) .2955 .0461 .1986 .056(5)
  C(56) .2285 .0666 .1841 .039(4)
  C(61) .2622(4) .0225(3) .0598(3) .060(5)
  C(62) .2749 -.0068 .0077 .091(7)
  C(63) .2633 .0273 -.0423 .080(6)
  C(64) .2389 .0905 -.0402 .071(6)
  C(65) .2262 .1198 .0119 .065(5)
  C(66) .2378 .0858 .0619 .042(4)
  C(71) .0916(4) .3336(3) .2666(3) .069(5)
  C(72) .0919 .3349 .3256 .090(6)
  C(73) .1052 .2786 .3560 .086(6)
  C(74) .1181 .2210 .3274 .071(6)
  C(75) .1178 .2197 .2684 .054(4)
  C(76) .1045 .2760 .2380 .051(4)
  C(81) -.0342(5) .3099(4) .1625(3) .072(6)
  C(82) -.0915 .3482 .1485 .109(8)
  C(83) -.0825 .4026 .1146 .093(7)
  C(84) -.0161 .4187 .0948 .087(6)
  C(85) .0412 .3804 .1088 .060(5)
  C(86) .0322 .3260 .1426 .047(4)
  C(100) .5092(7) .1373(7) .0465(5) .083(6)
  Cl(1) .4363(2) .0895(2) .0457(2) .087(2)
  Cl(2) .5865(2) .0923(2) .0550(2) .115(2)
  H(2A) .1074 .0050 .0749 .052
  H(3A) .0714 -.1049 .0357 .064
  H(4A) -.0597 -.1132 .0368 .065
  H(5A) -.1059 -.0066 .0742 .048
  H(11) -.1490 .0755 .1498 .071
  H(12) -.2557 .1244 .1252 .102
  H(13) -.2570 .2134 .0635 .107
  H(14) -.1514 .2536 .0264 .096
  H(15) -.0447 .2047 .0510 .080
  H(221) -.0384 .1630 .2230 .059
  H(22) -.0405 .1358 .3196 .066
  H(23) -.0190 .0288 .3480 .075
  H(24) .0046 -.0508 .2797 .063
  H(25) .0067 -.0235 .1830 .057
  H(32A) .2706 .2021 .2291 .073
  H(33A) .3811 .2714 .2208 .095
  H(34A) .4190 .2693 .1184 .106
  H(35A) .3328 .1978 .0620 .106
  H(42A) .2182 .3617 .2155 .069
  H(43A) .3185 .4031 .1560 .091
  H(44A) .2974 .3694 .0537 .082
  H(45A) .1882 .2980 .0512 .060
  H(51) .1250 .0605 .2059 .071
  H(52) .1414 -.0080 .2842 .092
  H(53) .2545 -.0425 .3087 .079
  H(54) .3514 -.0086 .2550 .087
  H(55) .3350 .0599 .1767 .066
  H(61) .2702 -.0009 .0942 .071
  H(62) .2917 -.0503 .0063 .107
  H(63) .2721 .0071 -.0781 .095
  H(64) .2309 .1139 -.0746 .085
  H(65) .2094 .1634 .0133 .078
  H(71) .0824 .3723 .2457 .083
  H(72) .0830 .3745 .3453 .108
  H(73) .1054 .2795 .3966 .106
  H(74) .1272 .1823 .3483 .085
  H(75) .1267 .1801 .2488 .064
  H(81) -.0404 .2725 .1858 .087
  H(82) -.1372 .3371 .1621 .131
  H(83) -.1219 .4290 .1050 .116
  H(84) -.0099 .4561 .0715 .104
  H(85) .0869 .3915 .0951 .073
  H(10A) .5053 .1678 .0769 .100
  H(10B) .5116 .1607 .0116 .100
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Au P(1) . . 2.345(3) yes
  Au P(2) . . 2.391(3) yes
  Au P(3) . . 2.405(3) yes
  Au Cl . . 2.929(3) yes
  Fe(1) C(1) . . 2.038(9) no
  Fe(1) C(3) . . 2.037(11) no
  Fe(1) C(5) . . 2.029(10) no
  Fe(1) C(2A) . . 2.040(10) no
  Fe(1) C(4A) . . 2.058(11) no
  Fe(2) C(31) . . 2.059(10) no
  Fe(2) C(33) . . 2.054(16) no
  Fe(2) C(35) . . 2.046(12) no
  Fe(2) C(42) . . 2.047(11) no
  Fe(2) C(44) . . 2.047(13) no
  P(1) C(1) . . 1.801(9) no
  P(1) C(26) . . 1.833(7) no
  P(2) C(56) . . 1.828(8) no
  P(3) C(41) . . 1.815(12) no
  P(3) C(86) . . 1.804(9) no
  C(1) C(5) . . 1.420(14) no
  C(3) C(4) . . 1.382(19) no
  C(31) C(32) . . 1.438(17) no
  C(32) C(33) . . 1.433(18) no
  C(34) C(35) . . 1.431(19) no
  C(41) C(45) . . 1.446(16) no
  C(43) C(44) . . 1.44(2)  no
  C(100) Cl(1) . . 1.712(15) no
  Fe(1) C(2) . . 2.040(10) no
  Fe(1) C(4) . . 2.058(11) no
  Fe(1) C(1A) . . 2.038(9) no
  Fe(1) C(3A) . . 2.037(11) no
  Fe(1) C(5A) . . 2.029(10) no
  Fe(2) C(32) . . 2.022(12) no
  Fe(2) C(34) . . 2.024(13) no
  Fe(2) C(41) . . 2.028(12) no
  Fe(2) C(43) . . 2.020(11) no
  Fe(2) C(45) . . 2.059(12) no
  P(1) C(16) . . 1.820(8) no
  P(2) C(31) . . 1.815(11) no
  P(2) C(66) . . 1.819(8) no
  P(3) C(76) . . 1.821(8) no
  C(1) C(2) . . 1.421(15) no
  C(2) C(3) . . 1.427(15) no
  C(4) C(5) . . 1.401(15) no
  C(31) C(35) . . 1.413(18) no
  C(33) C(34) . . 1.41(3)  no
  C(41) C(42) . . 1.409(16) no
  C(42) C(43) . . 1.413(19) no
  C(44) C(45) . . 1.420(17) no
  C(100) Cl(2) . . 1.761(15) no
_cod_database_code 2010392