#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010392
loop_
_publ_author_name
'Houlton, A.'
'Mingos, D.M.P.'
'Murphy, D.M.'
'Williams, D.J.'
_publ_section_title
;
 [Au~2~Cl~2~(fdpp)~3~], a Structural Intermediate in the Assembly of
 Gold--Phosphine Chain Polymers
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              30
_journal_page_last               32
_journal_volume                  51
_journal_year                    1995
_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
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1992)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.142(8)
_cell_length_b                   20.759(4)
_cell_length_c                   23.645(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     9396(6)
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8290
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '9% decay'
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  0.5881
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       rhomb
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment
'H atoms treated using a riding model with fixed, isotropic U's'
_refine_ls_number_parameters     475
_refine_ls_number_reflns         4464
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/[\s^2^(F)+0.0005F^2^]
_refine_ls_wR_factor_obs         0.0438
_reflns_number_observed          4464
_reflns_number_total             8287
_reflns_observed_criterion       F>4.0\s(F)
_[local]_cod_data_source_file    mu1114.cif
_[local]_cod_data_source_block   mu1114_structure_1_of_1
_cod_original_cell_volume        9395(6)
_cod_database_code               2010392
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
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
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P(1) Au Cl 100.50(10) yes
P(1) Au P(2) 124.00(10) yes
P(1) Au P(3) 126.20(10) yes
P(2) Au Cl 105.30(10) yes
P(2) Au P(3) 104.60(10) yes
P(3) Au Cl 86.10(10) yes
C(1) Fe(1) C(2) 40.8(4) no
C(2) Fe(1) C(3) 41.0(4) no
C(2) Fe(1) C(4) 68.4(5) no
C(1) Fe(1) C(5) 40.9(4) no
C(3) Fe(1) C(5) 66.5(5) no
C(1) Fe(1) C(1A) 180.00(10) no
C(3) Fe(1) C(1A) 111.7(4) no
C(5) Fe C(1A) 139.1(4) no
C(2) Fe(1) C(2A) 180.00(10) no
C(4) Fe(1) C(2A) 111.6(5) no
C(1A) Fe(1) C(2A) 40.8(4) no
C(2) Fe(1) C(3A) 139.0(4) no
C(4) Fe(1) C(3A) 140.6(5) no
C(1A) Fe(1) C(3A) 68.3(4) no
C(1) Fe(1) C(4A) 111.2(4) no
C(3) Fe(1) C(4A) 140.6(5) no
C(5) Fe(1) C(4A) 139.9(4) no
C(2A) Fe(1) C(4A) 68.4(5) no
C(1) Fe(1) C(5A) 139.1(4) no
C(3) Fe(1) C(5A) 113.5(5) no
C(5) Fe(1) C(5A) 180.00(10) no
C(2A) Fe(1) C(5A) 67.9(4) no
C(4A) Fe(1) C(5A) 40.1(4) no
C(31) Fe(2) C(33) 68.7(5) no
C(31) Fe(2) C(34) 68.1(5) no
C(33) Fe(2) C(34) 40.4(7) no
C(32) Fe(2) C(35) 69.2(5) no
C(34) Fe(2) C(35) 41.2(6) no
C(32) Fe(2) C(41) 113.8(5) no
C(34) Fe(2) C(41) 177.2(6) no
C(31) Fe(2) C(42) 138.6(5) no
C(33) Fe(2) C(42) 112.0(6) no
C(35) Fe(2) C(42) 178.3(5) no
C(31) Fe(2) C(43) 176.0(5) no
C(33) Fe(2) C(43) 107.6(6) no
C(35) Fe(2) C(43) 140.6(5) no
C(42) Fe(2) C(43) 40.6(5) no
C(32) Fe(2) C(44) 175.1(5) no
C(34) Fe(2) C(44) 108.7(6) no
C(41) Fe(2) C(44) 68.9(5) no
C(43) Fe(2) C(44) 41.4(6) no
C(32) Fe(2) C(45) 144.2(5) no
C(34) Fe(2) C(45) 135.8(7) no
C(41) Fe(2) C(45) 41.4(5) no
C(43) Fe(2) C(45) 69.1(5) no
Au P(1) C(1) 120.0(3) no
C(1) P(1) C(16) 105.7(4) no
C(1) P(1) C(26) 101.4(4) no
Au P(2) C(31) 118.8(4) no
C(31) P(2) C(56) 100.4(4) no
C(31) P(2) C(66) 104.1(5) no
Au P(3) C(41) 114.0(4) no
C(41) P(3) C(76) 102.6(5) no
C(1) Fe(1) C(3) 68.3(4) no
C(1) Fe(1) C(4) 68.8(4) no
C(3) Fe(1) C(4) 39.4(5) no
C(2) Fe(1) C(5) 67.9(4) no
C(4) Fe(1) C(5) 40.1(4) no
C(2) Fe(1) C(1A) 139.2(4) no
C(4) Fe(1) C(1A) 111.2(4) no
C(1) Fe(1) C(2A) 139.2(4) no
C(3) Fe(1) C(2A) 139.0(4) no
C(5) Fe(1) C(2A) 112.1(4) no
C(1) Fe(1) C(3A) 111.7(4) no
C(3) Fe(1) C(3A) 180.00(10) no
C(5) Fe(1) C(3A) 113.5(5) no
C(2A) Fe(1) C(3A) 41.0(4) no
C(2) Fe(1) C(4A) 111.6(5) no
C(4) Fe(1) C(4A) 180.00(10) no
C(1A) Fe(1) C(4A) 68.8(4) no
C(3A) Fe(1) C(4A) 39.4(5) no
C(2) Fe(1) C(5A) 112.1(4) no
C(4) Fe(1) C(5A) 139.9(4) no
C(1A) Fe(1) C(5A) 40.9(4) no
C(3A) Fe(1) C(5A) 66.5(5) no
C(31) Fe(2) C(32) 41.3(5) no
C(32) Fe(2) C(33) 41.2(5) no
C(32) Fe(2) C(34) 68.7(6) no
C(31) Fe(2) C(35) 40.3(5) no
C(33) Fe(2) C(35) 69.1(6) no
C(31) Fe(2) C(41) 112.9(4) no
C(33) Fe(2) C(41) 142.3(6) no
C(35) Fe(2) C(41) 137.9(5) no
C(32) Fe(2) C(42) 110.6(5) no
C(34) Fe(2) C(42) 140.5(6) no
C(41) Fe(2) C(42) 40.5(5) no
C(32) Fe(2) C(43) 134.9(6) no
C(34) Fe(2) C(43) 110.3(5) no
C(41) Fe(2) C(43) 68.9(5) no
C(31) Fe(2) C(44) 142.3(5) no
C(33) Fe(2) C(44) 134.3(5) no
C(35) Fe(2) C(44) 111.7(5) no
C(42) Fe(2) C(44) 68.5(5) no
C(31) Fe(2) C(45) 114.7(4) no
C(33) Fe(2) C(45) 174.5(5) no
C(35) Fe(2) C(45) 110.4(5) no
C(42) Fe(2) C(45) 68.6(5) no
C(44) Fe(2) C(45) 40.5(5) no
Au P(1) C(16) 118.3(3) no
Au P(1) C(26) 105.2(2) no
C(16) P(1) C(26) 103.7(3) no
Au P(2) C(56) 114.7(2) no
Au P(2) C(66) 111.0(3) no
C(56) P(2) C(66) 106.5(3) no
Au P(3) C(76) 114.7(2) no
Au P(3) C(86) 116.3(3) no
C(41) P(3) C(86) 104.3(4) no
Fe(1) C(1) P(1) 132.8(5) no
P(1) C(1) C(2) 124.6(7) no
P(1) C(1) C(5) 128.6(8) no
Fe(1) C(2) C(1) 69.5(6) no
C(1) C(2) C(3) 106.9(10) no
Fe(1) C(3) C(4) 71.1(7) no
Fe(1) C(4) C(3) 69.5(7) no
C(3) C(4) C(5) 106.6(10) no
Fe(1) C(5) C(4) 71.1(6) no
P(1) C(16) C(11) 121.2(2) no
P(1) C(26) C(21) 117.4(2) no
Fe(2) C(31) P(2) 128.1(6) no
P(2) C(31) C(32) 123.9(9) no
P(2) C(31) C(35) 127.8(10) no
Fe(2) C(32) C(31) 70.7(7) no
C(31) C(32) C(33) 107.9(12) no
Fe(2) C(33) C(34) 68.6(9) no
Fe(2) C(34) C(33) 71.0(8) no
C(33) C(34) C(35) 109.8(12) no
Fe(2) C(35) C(34) 68.6(7) no
Fe(2) C(41) P(3) 126.9(5) no
P(3) C(41) C(42) 128.3(9) no
P(3) C(41) C(45) 123.4(8) no
Fe(2) C(42) C(41) 69.1(6) no
C(41) C(42) C(43) 108.6(11) no
Fe(2) C(43) C(44) 70.3(7) no
Fe(2) C(44) C(43) 68.3(7) no
C(43) C(44) C(45) 108.1(12) no
Fe(2) C(45) C(44) 69.3(7) no
P(2) C(56) C(51) 117.6(2) no
P(2) C(66) C(61) 122.7(2) no
P(3) C(76) C(71) 121.2(2) no
P(3) C(86) C(81) 116.8(3) no
Cl(1) C(100) Cl(2) 112.3(8) no
C(76) P(3) C(86) 103.3(4) no
Fe(1) C(1) C(2) 69.7(5) no
Fe(1) C(1) C(5) 69.2(5) no
C(2) C(1) C(5) 106.2(8) no
Fe(1) C(2) C(3) 69.4(6) no
Fe(1) C(3) C(2) 69.6(6) no
C(2) C(3) C(4) 110.1(10) no
Fe(1) C(4) C(5) 68.9(6) no
Fe(1) C(5) C(1) 69.9(6) no
C(1) C(5) C(4) 110.3(10) no
P(1) C(16) C(15) 118.8(2) no
P(1) C(26) C(25) 122.1(2) no
Fe(2) C(31) C(32) 68.0(6) no
Fe(2) C(31) C(35) 69.4(6) no
C(32) C(31) C(35) 108.3(10) no
Fe(2) C(32) C(33) 70.6(8) no
Fe(2) C(33) C(32) 68.2(8) no
C(32) C(33) C(34) 106.9(13) no
Fe(2) C(34) C(35) 70.2(7) no
Fe(2) C(35) C(31) 70.4(7) no
C(31) C(35) C(34) 107.0(13) no
Fe(2) C(41) C(42) 70.5(7) no
Fe(2) C(41) C(45) 70.4(7) no
C(42) C(41) C(45) 108.2(10) no
Fe(2) C(42) C(43) 68.7(7) no
Fe(2) C(43) C(42) 70.7(6) no
C(42) C(43) C(44) 107.9(11) no
Fe(2) C(44) C(45) 70.2(7) no
Fe(2) C(45) C(41) 68.1(6) no
C(41) C(45) C(44) 107.1(10) no
P(2) C(56) C(55) 122.1(2) no
P(2) C(66) C(65) 117.2(2) no
P(3) C(76) C(75) 118.8(2) no
P(3) C(86) C(85) 123.2(3) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Au Fe(1) 4.850(5) yes
Au Fe(2) 4.280(5) yes