#------------------------------------------------------------------------------
#$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010321.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_2010321
loop_
_publ_author_name
'D\'avila, R.M.'
'Staples, R.J.'
'Fackler Jr,  J.P.'
_publ_section_title
;
 Bis(triethylphosphine)gold(I)
 bis(1,2-benzenedithiolato-<i>S</i>,<i>S</i>')gold(III),
 [Au{P(C~2~H~5~)~3~}~2~][Au(S~2~C~6~H~4~)~2~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1898
_journal_page_last               1900
_journal_paper_doi               10.1107/S0108270194005780
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H38 Au2 P2 S4'
_chemical_formula_weight         910.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                86.13(3)
_cell_angle_beta                 84.09(3)
_cell_angle_gamma                80.51(3)
_cell_formula_units_Z            2
_cell_length_a                   9.532(4)
_cell_length_b                   12.696(5)
_cell_length_c                   13.116(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1555.2(10)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4562
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.780
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.89
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.218
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2708
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.00042F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0395
_reflns_number_observed          2708
_reflns_number_total             2874
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            mu1100.cif
_cod_data_source_block           mu1100a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.00042F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.00042F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1555.0(10)
_cod_database_code               2010321
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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(1) .27820(10) .21520(10) .25080(10) .0630(10)
Au(2) .0000 .0000 .0000 .0510(10)
Au(3) .5000 .5000 .5000 .0760(10)
S(1) .1317(3) .1174(2) .0590(3) .0720(10)
S(2) .0309(3) .0763(2) -.1641(2) .0720(10)
S(3) .5391(4) .4228(3) .3422(3) .097(2)
S(4) .3302(4) .6326(3) .4339(3) .0940(10)
P(1) .0615(3) .3148(3) .3069(3) .0740(10)
P(2) .4860(3) .0952(3) .2187(3) .0790(10)
C(1) .1871(12) .1890(8) -.0537(10) .067(5)
C(2) .1448(11) .1718(8) -.1497(9) .063(4)
C(3) .2758(14) .2660(10) -.0499(12) .085(6)
C(4) .3212(14) .3200(10) -.1364(14) .091(7)
C(5) .2828(15) .3038(10) -.2287(13) .098(7)
C(6) .1912(14) .2291(10) -.2358(10) .091(6)
C(7) -.0667(12) .2277(11) .3410(11) .091(6)
C(8) -.0249(16) .1369(13) .4145(15) .144(10)
C(9) .0749(17) .3924(14) .4175(14) .140(9)
C(10) .167(2) .3442(17) .4956(14) .181(13)
C(11) -.0259(18) .4269(13) .2207(18) .158(11)
C(12) -.053(2) .4001(16) .1291(14) .170(12)
C(13) .5756(18) .1037(15) .0851(14) .145(9)
C(14) .6390(17) .1988(13) .0609(15) .144(10)
C(15) .4500(19) -.0373(12) .2093(15) .156(10)
C(16) .361(2) -.0848(14) .283(2) .216(15)
C(17) .614(2) .0949(19) .3003(17) .207(14)
C(18) .5730(19) .1065(16) .4027(13) .143(10)
C(19) .4123(13) .5062(9) .2698(11) .079(6)
C(20) .3242(13) .5931(9) .3078(10) .075(5)
C(21) .2263(14) .6533(10) .2459(13) .084(6)
C(22) .2158(16) .6286(11) .1478(13) .095(7)
C(23) .3089(16) .5424(13) .1074(12) .100(7)
C(24) .4044(15) .4795(10) .1683(13) .091(6)
H(3) .3049 .2807 .0149 .103
H(4) .3831 .3715 -.1313 .106
H(5) .3171 .3426 -.2890 .116
H(6) .1608 .2180 -.3013 .112
H(7a) -.0861 .1988 .2791 .103
H(7b) -.1522 .2698 .3707 .103
H(8a) -.1007 .0950 .4269 .160
H(8b) -.0073 .1637 .4779 .160
H(8c) .0602 .0931 .3863 .160
H(9a) -.0198 .4100 .4508 .153
H(9b) .1091 .4568 .3912 .153
H(10a) .1635 .3937 .5483 .201
H(10b) .2629 .3267 .4651 .201
H(10c) .1337 .2803 .5251 .201
H(11a) .0361 .4798 .2095 .162
H(11b) -.1149 .4574 .2562 .162
H(12a) -.1002 .4621 .0929 .186
H(12b) -.1143 .3464 .1380 .186
H(12c) .0345 .3726 .0905 .186
H(13a) .5057 .1019 .0377 .147
H(13b) .6495 .0428 .0769 .147
H(14a) .6827 .1977 -.0084 .135
H(14b) .7100 .2016 .1070 .135
H(14c) .5663 .2607 .0678 .135
H(15a) .5409 -.0832 .2065 .173
H(15b) .4093 -.0375 .1453 .173
H(16a) .3553 -.1558 .2645 .238
H(16b) .2667 -.0431 .2872 .238
H(16c) .3981 -.0882 .3487 .238
H(17a) .6647 .1524 .2769 .211
H(17b) .6768 .0280 .2943 .211
H(18a) .6553 .1103 .4379 .164
H(18b) .5297 .0463 .4304 .164
H(18c) .5054 .1710 .4115 .164
H(21) .1642 .7142 .2734 .102
H(22) .1456 .6699 .1074 .116
H(23) .3074 .5262 .0371 .119
H(24) .4650 .4177 .1412 .106
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(1) P(2) 169.90(10) yes
S(1) Au(2) S(2) 90.00(10) yes
S(1) Au(2) S(1a) 180.0 no
S(1) Au(2) S(2a) 90.00(10) no
S(1a) Au(2) S(2a) 90.00(10) no
S(3) Au(3) S(3a) 180.0 no
S(3) Au(3) S(4a) 90.40(10) no
S(3a) Au(3) S(4a) 89.60(10) no
Au(2) S(2) C(2) 102.9(4) no
Au(3) S(4) C(20) 103.0(4) no
Au(1) P(1) C(9) 112.4(5) no
Au(1) P(1) C(11) 119.9(6) no
C(9) P(1) C(11) 98.7(8) no
Au(1) P(2) C(15) 111.6(6) no
Au(1) P(2) C(17) 115.8(7) no
C(15) P(2) C(17) 110.3(10) no
S(1) C(1) C(3) 120.5(11) no
S(2) C(2) C(1) 121.7(8) no
C(1) C(2) C(6) 119.9(11) no
C(3) C(4) C(5) 122.2(14) no
C(2) C(6) C(5) 120.5(13) no
S(2) Au(2) S(1a) 90.00(10) no
S(2) Au(2) S(2a) 180.0 no
S(3) Au(3) S(4) 89.60(10) yes
S(4) Au(3) S(3a) 90.40(10) no
S(4) Au(3) S(4a) 180.0 no
Au(2) S(1) C(1) 103.3(4) no
Au(3) S(3) C(19) 102.2(5) no
Au(1) P(1) C(7) 109.4(4) no
C(7) P(1) C(9) 109.2(7) no
C(7) P(1) C(11) 106.6(7) no
Au(1) P(2) C(13) 115.6(5) no
C(13) P(2) C(15) 94.3(9) no
C(13) P(2) C(17) 107.0(9) no
S(1) C(1) C(2) 121.9(9) no
C(2) C(1) C(3) 117.6(11) no
S(2) C(2) C(6) 118.3(10) no
C(1) C(3) C(4) 120.9(15) no
C(4) C(5) C(6) 118.8(14) no
P(1) C(7) C(8) 116.3(10) no
P(1) C(9) C(10) 118.6(13) no
P(2) C(13) C(14) 114.1(14) no
P(2) C(17) C(18) 119.1(14) no
S(3) C(19) C(24) 117.4(9) no
S(4) C(20) C(19) 121.8(10) no
C(19) C(20) C(21) 119.4(13) no
C(21) C(22) C(23) 118.5(14) no
C(19) C(24) C(23) 120.1(12) no
P(1) C(11) C(12) 116.4(13) no
P(2) C(15) C(16) 122.2(15) no
S(3) C(19) C(20) 123.3(11) no
C(20) C(19) C(24) 119.3(12) no
S(4) C(20) C(21) 118.8(9) no
C(20) C(21) C(22) 122.3(12) no
C(22) C(23) C(24) 120.2(15) no
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(1) P(1) . . 2.315(3) yes
Au(1) P(2) . . 2.311(3) yes
Au(2) S(1) . . 2.317(3) yes
Au(2) S(2) . . 2.311(3) yes
Au(2) S(1a) . . 2.317(3) no
Au(3) S(3) . . 2.319(4) yes
Au(3) S(3a) . . 2.319(4) no
S(1) C(1) . . 1.762(12) no
S(3) C(19) . . 1.778(13) no
P(1) C(7) . . 1.784(14) no
P(1) C(11) . . 1.893(19) no
P(2) C(15) . . 1.786(17) no
C(1) C(2) . . 1.402(18) no
C(2) C(6) . . 1.377(17) no
C(4) C(5) . . 1.34(3) no
C(7) C(8) . . 1.48(2) no
C(11) C(12) . . 1.33(3) no
C(15) C(16) . . 1.40(3) no
C(19) C(20) . . 1.362(16) no
C(20) C(21) . . 1.397(19) no
C(22) C(23) . . 1.39(2) no
Au(2) S(2a) . . 2.311(3) no
Au(3) S(4) . . 2.324(3) yes
Au(3) S(4a) . . 2.324(3) no
S(2) C(2) . . 1.786(12) no
S(4) C(20) . . 1.769(14) no
P(1) C(9) . . 1.833(19) no
P(2) C(13) . . 1.873(18) no
P(2) C(17) . . 1.70(2) no
C(1) C(3) . . 1.400(18) no
C(3) C(4) . . 1.36(2) no
C(5) C(6) . . 1.40(2) no
(9) C(10) . . 1.45(3) no
C(13) C(14) . . 1.44(3) no
C(17) C(18) . . 1.37(3) no
C(19) C(24) . . 1.41(2) no
C(21) C(22) . . 1.36(2) no
C(23) C(24) . . 1.39(2) no