#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010001.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_2010001
loop_
_publ_author_name
'Staples, R.J.'
'Wang, S.'
'Fackler, J.P. Jr '
'Grim, S.O.'
'de Laubenfels, E. '
_publ_section_title
;
 [Au(ⁿBuPPh₂){(Ph₂PS)₃C}].CH₃CN: an irregular
 three-coordinate AuI complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1242
_journal_page_last               1244
_journal_paper_doi               10.1107/S0108270194000570
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C53 H49 Au1 P4 S3 , C2 H3 N1'
_chemical_formula_sum            'C55 H52 Au N P4 S3'
_chemical_formula_weight         1144
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.934(2)
_cell_length_b                   27.355(5)
_cell_length_c                   12.147(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      22
_cell_volume                     4962.3(17)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3670
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.23
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_description       block
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2656
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.00150(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0440
_reflns_number_observed          2656
_reflns_number_total             3345
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            st1090.cif
_cod_data_source_block           st1090_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00150(F~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~) + 0.00150(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4962(2)
_cod_original_formula_sum        'C55 H52 Au1 N1 P4 S3'
_cod_database_code               2010001
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au(1) .50850(10) .69740(10) .94550(10) .0430(10)
P(1) .3946(2) .61010(10) .7682(3) .0300(10)
P(2) .5350(2) .61040(10) .5864(3) .0310(10)
P(3) .5831(2) .57930(10) .8258(3) .0330(10)
P(4) .6040(2) .75130(10) 1.0263(3) .0380(10)
S(1) .3808(2) .6517(2) .9075(3) .0430(10)
S(2) .4792(3) .5681(2) .4731(3) .055(2)
S(3) .6558(3) .6329(2) .8918(4) .0450(10)
C(1) .5038(9) .5976(4) .7236(10) .031(4)
C(11) .2825(9) .6150(5) .5846(12) .044(4)
C(12) .2250(11) .6411(6) .5089(15) .064(5)
C(13) .2182(10) .6907(5) .5137(13) .053(4)
C(14) .2625(11) .7163(6) .5942(14) .058(5)
C(15) .3159(9) .6923(5) .6704(13) .043(4)
C(16) .3271(8) .6417(4) .6640(11) .026(3)
C(21) .3408(10) .5161(5) .7241(12) .042(4)
C(22) .2918(10) .4734(6) .7403(13) .048(4)
C(23) .2283(11) .4721(6) .8231(14) .057(5)
C(24) .2199(11) .5087(6) .8931(15) .064(5)
C(25) .2704(10) .5511(5) .8795(13) .048(4)
C(26) .3315(9) .5542(5) .7923(12) .033(3)
C(31) .5250(9) .7097(5) .6411(12) .040(4)
C(32) .5148(11) .7593(5) .6222(13) .054(4)
C(33) .4906(11) .7740(6) .5195(13) .060(4)
C(34) .4804(11) .7412(6) .4367(16) .075(5)
C(35) .4885(9) .6922(5) .4553(13) .056(4)
C(36) .5132(8) .6749(4) .5604(11) .036(3)
C(41) .7100(10) .6461(5) .6092(13) .045(4)
C(42) .8039(10) .6460(6) .5879(13) .049(4)
C(43) .8397(10) .6075(5) .5301(13) .050(4)
C(44) .7870(10) .5714(6) .4899(14) .051(4)
C(45) .6959(9) .5718(5) .5096(12) .038(4)
C(46) .6553(8) .6087(5) .5695(12) .031(3)
C(51) .4937(10) .4983(5) .9202(12) .049(4)
C(52) .4531(11) .4727(6) 1.0068(14) .062(5)
C(53) .4441(12) .4948(6) 1.1040(16) .066(5)
C(54) .4736(11) .5417(6) 1.1273(16) .067(5)
C(55) .5173(9) .5668(5) 1.0378(12) .045(4)
C(56) .5251(8) .5455(5) .9343(12) .037(3)
C(61) .7475(10) .5351(6) .7915(13) .051(4)
C(62) .8034(12) .4981(6) .7455(15) .062(5)
C(63) .7663(12) .4644(7) .6790(16) .071(5)
C(64) .6805(12) .4628(7) .6515(16) .070(5)
C(65) .6245(11) .4976(5) .6955(13) .050(4)
C(66) .6558(10) .5327(5) .7653(13) .046(4)
C(71) .4614(11) .8095(6) 1.0985(15) .061(5)
C(72) .4243(13) .8485(7) 1.1530(16) .074(6)
C(73) .4751(13) .8761(7) 1.2248(17) .079(6)
C(74) .5623(12) .8655(7) 1.2383(16) .069(5)
C(75) .6008(11) .8265(6) 1.1785(14) .052(4)
C(76) .5516(9) .7977(5) 1.1119(12) .039(4)
C(81) .6379(11) .6869(6) 1.1954(14) .058(5)
C(82) .6937(14) .6592(7) 1.2660(18) .085(6)
C(83) .7843(12) .6636(6) 1.2571(16) .069(5)
C(84) .8218(12) .6909(6) 1.1823(15) .071(5)
C(85) .7686(11) .7184(6) 1.1121(15) .055(5)
C(86) .6769(10) .7170(5) 1.1209(13) .045(4)
C(90) .6748(11) .7871(6) .9351(15) .061(5)
C(91) .7228(12) .7621(6) .8452(15) .074(6)
C(92) .759(2) .7937(12) .756(3) .071(11)
C(92b) .817(4) .7898(17) .808(5) .14(2)
C(93) .8330(18) .8311(10) .789(3) .039(8)
C(93b) .778(3) .8403(19) .782(5) .15(2)
N(1) .9722(19) .1192(10) .245(3) .203(12)
C(2s) .969(2) .1040(10) .339(3) .146(11)
C(1s) .968(3) .0814(12) .450(3) .26(2)
H(11) .2894 .5802 .5798 .054
H(12) .1913 .6232 .4549 .082
H(13) .1823 .7078 .4606 .060
H(14) .2565 .7512 .5978 .069
H(15) .3451 .7104 .7276 .054
H(21) .3817 .5183 .6634 .047
H(22) .3019 .4453 .6946 .057
H(23) .1898 .4441 .8299 .074
H(24) .1789 .5062 .9536 .082
H(25) .2634 .5780 .9295 .056
H(31) .5409 .6990 .7139 .049
H(32) .5247 .7827 .6799 .062
H(33) .4805 .8081 .5055 .071
H(34) .4674 .7527 .3637 .081
H(35) .4773 .6694 .3968 .067
H(41) .6841 .6722 .6514 .058
H(42) .8412 .6723 .6132 .057
H(43) .9031 .6061 .5181 .059
H(44) .8130 .5454 .4476 .060
H(45) .6597 .5458 .4810 .045
H(51) .4999 .4827 .8498 .060
H(52) .4321 .4399 .9963 .077
H(53) .4151 .4769 1.1619 .083
H(54) .4655 .5565 1.1983 .077
H(55) .5414 .5989 1.0499 .058
H(61) .7712 .5604 .8379 .063
H(62) .8662 .4973 .7616 .079
H(63) .8049 .4396 .6493 .085
H(64) .6581 .4381 .6024 .082
H(65) .5621 .4972 .6767 .060
H(71) .4248 .7901 1.0505 .072
H(72) .3626 .8566 1.1412 .088
H(73) .4484 .9027 1.2646 .097
H(74) .5982 .8843 1.2883 .087
H(75) .6638 .8203 1.1855 .068
H(81) .5739 .6844 1.2002 .079
H(82) .6680 .6376 1.3196 .096
H(83) .8218 .6460 1.3076 .090
H(84) .8858 .6920 1.1758 .093
H(85) .7960 .7386 1.0569 .069
H(90a) .7191 .8027 .9802 .073
H(90b) .6373 .8115 .9017 .073
H(91a) .7723 .7449 .8772 .088
H(91b) .6822 .7392 .8123 .088
H(92a) .7656 .7846 .6800 .075
H(92b) .7034 .7808 .7837 .075
H(92c) .8041 .7829 .8838 .167
H(92d) .8610 .7670 .7815 .167
H(93a) .8649 .8383 .7221 .075
H(93b) .8352 .7966 .8028 .075
H(93c) .8600 .8484 .8489 .075
H(93d) .7758 .8739 .7593 .149
H(93e) .7476 .8366 .8510 .149
H(93f) .7489 .8204 .7272 .149
H(1sa) .9105 .0863 .4835 .068
H(1sb) 1.0133 .0964 .4953 .068
H(1sc) .9766 .0470 .4443 .068
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(4) Au(1) S(1) 161.40(10) yes
S(1) Au(1) S(3) 104.60(10) yes
S(1) P(1) C(16) 104.6(4) yes
S(1) P(1) C(26) 106.3(5) yes
C(16) P(1) C(26) 102.9(6) yes
S(2) P(2) C(36) 111.7(5) yes
S(2) P(2) C(46) 108.9(5) yes
(36) P(2) C(46) 100.5(6) yes
S(3) P(3) C(56) 109.9(5) yes
S(3) P(3) C(66) 110.6(5) yes
C(56) P(3) C(66) 102.6(7) yes
Au(1) P(4) C(86) 108.0(5) yes
Au(1) P(4) C(90) 116.8(6) yes
C(76) P(4) C(90) 108.1(7) yes
Au(1) S(3) P(3) 97.2(2) yes
P(1) C(1) P(3) 117.2(7) yes
C(12) C(11) C(16) 118.1(13) no
C(12) C(13) C(14) 120.1(15) no
C(14) C(15) C(16) 120.1(14) no
P(1) C(16) C(15) 119.7(10) yes
P(4) Au(1) S(3) 90.90(10) yes
S(1) P(1) C(1) 117.2(4) yes
C(1) P(1) C(16) 113.0(6) yes
C(1) P(1) C(26) 111.6(6) yes
S(2) P(2) C(1) 115.4(5) yes
C(1) P(2) C(36) 107.9(6) yes
C(1) P(2) C(46) 111.4(7) yes
S(3) P(3) C(1) 115.8(4) yes
C(1) P(3) C(56) 109.2(6) yes
C(1) P(3) C(66) 108.0(7) yes
Au(1) P(4) C(76) 115.4(5) yes
C(76) P(4) C(86) 104.7(7) yes
C(76) P(4) C(90) 102.9(7) yes
Au(1) S(1) P(1) 112.3(2) yes
P(1) C(1) P(2) 119.9(7) yes
P(2) C(1) P(3) 122.4(8) yes
C(11) C(12) C(13) 120.5(15) no
C(13) C(14) C(15) 120.8(15) no
P(1) C(16) C(11) 119.8(10) yes
C(11) C(16) C(15) 120.3(12) no
C(22) C(21) C(26) 120.7(14) no
C(22) C(23) C(24) 120.8(16) no
C(24) C(25) C(26) 119.6(14) no
P(1) C(26) C(25) 120.7(10) yes
C(32) C(31) C(36) 123.0(14) no
C(32) C(33) C(34) 121.0(16) no
C(34) C(35) C(36) 120.2(14) no
P(2) C(36) C(35) 121.9(10) yes
C(42) C(41) C(46) 120.8(13) no
C(42) C(43) C(44) 121.2(15) no
C(44) C(45) C(46) 121.9(13) no
P(2) C(46) C(45) 120.9(10) yes
C(52) C(51) C(56) 121.3(14) no
C(52) C(53) C(54) 124.7(17) no
C(54) C(55) C(56) 121.3(3) no
P(3) C(56) C(55) 118.6(10) yes
C(62) C(61) C(66) 116.6(14) no
C(62) C(63) C(64) 124.9(18) no
C(64) C(65) C(66) 121.3(15) no
P(3) C(66) C(65) 122.4(12) yes
C(72) C(71) C(76) 120.9(16) no
C(72) C(73) C(74) 119.4(18) no
C(74) C(75) C(76) 121.9(15) no
P(4) C(76) C(75) 121.1(11) yes
C(82) C(81) C(86) 118.4(16) no
C(82) C(83) C(84) 122.1(19) no
C(84) C(85) C(86) 120.5(16) no
P(4) C(86) C(85) 121.8(12) yes
P(4) C(90) C(91) 119.0(12) yes
C(21) C(22) C(23) 119.1(15) no
C(23) C(24) C(25) 120.3(16) no
P(1) C(26) C(21) 120.0(11) yes
C(21) C(26) C(25) 119.2(13) no
C(31) C(32) C(33) 118.2(14) no
C(33) C(34) C(35) 121.1(17) no
P(2) C(36) C(31) 121.5(10) yes
C(31) C(36) C(35) 116.5(12) no
C(41) C(42) C(43) 118.4(14) no
C(43) C(44) C(45) 120.2(14) no
P(2) C(46) C(41) 121.6(10) yes
C(41) C(46) C(45) 117.4(12) no
C(51) C(52) C(53) 118.8(16) no
C(53) C(54) C(55) 115.5(16) no
P(3) C(56) C(51) 122.9(11) yes
C(51) C(56) C(55) 118.3(13) no
C(61) C(62) C(63) 118.8(16) no
C(63) C(64) C(65) 117.8(17) no
P(3) C(66) C(61) 117.0(12) yes
C(61) C(66) C(65) 120.6(14) no
C(71) C(72) C(73) 120.6(18) no
C(73) C(74) C(75) 119.6(17) no
P(4) C(76) C(71) 120.7(12) yes
C(71) C(76) C(75) 117.5(14) no
C(81) C(82) C(83) 119.4(18) no
C(83) C(84) C(85) 119.6(17) no
P(4) C(86) C(81) 118.2(12) yes
C(81) C(86) C(85) 119.8(15) no
C(90) C(91) C(92) 116.6(18) no
C(90) C(91) C(92b) 114.(2) no
C(91) C(92) C(93) 117.(3) no
C(91) C(92b) C(93) 131.(4) no
C(91) C(92b) C(93b) 98.(4) no
C(93) C(92b) C(93b) 34.(3) no
C(92) C(91) C(92b) 40.(2) no
C(91) C(92) C(93b) 117.(4) no
C(92) C(92b) C(93) 87.(4) no
C(92) C(92b) C(93b) 59.(4) no
N(1) C(2s) C(1s) 175.(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) P(4) 2.275(4) yes
Au(1) S(3) 2.894(4) yes
P(1) C(1) 1.753(14) yes
P(1) C(26) 1.818(13) yes
P(2) C(1) 1.765(13) yes
P(2) C(46) 1.809(12) yes
P(3) C(1) 1.787(13) yes
P(3) C(66) 1.830(16) yes
P(4) C(86) 1.840(16) yes
C(11) C(12) 1.45(2) no
C(12) C(13) 1.36(2) no
C(14) C(15) 1.39(2) no
C(21) C(22) 1.39(2) no
C(22) C(23) 1.38(2) no
C(24) C(25) 1.39(2) no
C(31) C(32) 1.39(2) no
C(32) C(33) 1.36(2) no
C(34) C(35) 1.37(2) no
C(41) C(42) 1.43(2) no
C(42) C(43) 1.38(2) no
Au(1) S(1) 2.326(4) yes
P(1) S(1) 2.051(6) yes
P(1) C(16) 1.835(13) yes
P(2) S(2) 1.982(5) yes
P(2) C(36) 1.823(13) yes
P(3) S(3) 1.993(5) yes
P(3) C(56) 1.829(14) yes
P(4) C(76) 1.818(15) yes
P(4) C(90) 1.818(17) yes
C(11) C(16) 1.381(19) no
C(13) C(14) 1.37(2) no
C(15) C(16) 1.395(19) no
C(21) C(26) 1.34(2) no
C(23) C(24) 1.32(2) no
C(25) C(26) 1.40(2) no
C(31) C(36) 1.377(19) no
C(33) C(34) 1.36(3) no
C(35) C(36) 1.41(2) no
C(41) C(46) 1.395(19) no
C(43) C(44) 1.35(2) no
C(44) C(45) 1.38(2) no
C(51) C(52) 1.40(2) no
C(52) C(53) 1.33(3) no
C(54) C(55) 1.44(2) no
C(61) C(62) 1.43(2) no
C(62) C(63) 1.35(3) no
C(64) C(65) 1.38(2) no
C(71) C(72) 1.37(3) no
C(72) C(73) 1.38(3) no
C(74) C(75) 1.41(2) no
C(81) C(82) 1.42(3) no
C(82) C(83) 1.36(3) no
C(84) C(85) 1.39(3) no
C(90) C(91) 1.47(3) no
C(91) C(92b) 1.66(5) no
C(92) C(93b) 1.34(6) no
C(92b) C(93b) 1.54(7) no
C(2s) C(1s) 1.49(5) yes
C(45) C(46) 1.383(19) no
C(51) C(56) 1.386(19) no
C(53) C(54) 1.39(2) no
C(55) C(56) 1.39(2) no
C(61) C(66) 1.41(2) no
C(63) C(64) 1.33(3) no
C(65) C(66) 1.36(2) no
C(71) C(76) 1.40(2) no
C(73) C(74) 1.35(3) no
C(75) C(76) 1.35(2) no
C(81) C(86) 1.36(2) no
C(83) C(84) 1.30(3) no
C(85) C(86) 1.38(2) no
C(91) C(92) 1.49(4) no
C(92) C(93) 1.56(4) no
C(92b) C(93) 1.18(6) no
N(1) C(2s) 1.21(4) yes
