#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009659.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_2009659
loop_
_publ_author_name
'Fackler Jr., J.P.'
'Staples, R.J.'
'Raptis, R.G.'
_publ_section_title
;
 (o-Methoxybenzenethiolato)(triphenylphosphine)gold(I) diethyl
 ether solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              523
_journal_page_last               525
_journal_paper_doi               10.1107/S0108270193008157
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C25 H22 Au1 O1 P1 S1,0.25(C4 H10 O)'
_chemical_formula_sum            'C26 H24.5 Au O1.25 P S'
_chemical_formula_weight         616.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                94.468(7)
_cell_angle_beta                 97.417(7)
_cell_angle_gamma                98.720(7)
_cell_formula_units_Z            4
_cell_length_a                   12.3190(10)
_cell_length_b                   18.236(2)
_cell_length_c                   10.8830(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      32
_cell_volume                     2384.5(4)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       Wycoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6415
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.32
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     535
_refine_ls_number_reflns         4596
_refine_ls_R_factor_obs          0.0266
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0041Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0271
_reflns_number_observed          4596
_reflns_number_total             6199
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            st1072.cif
_cod_data_source_block           st1072_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0041F~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~) + 0.0041F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C26 H24.5 Au1 O1.25 P1 S1'
_cod_database_code               2009659
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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) .23450(10) .04830(10) .01270(10) .0370(10)
Au(2) .06210(10) .37350(10) .62710(10) .0400(10)
S(1) .3515(2) .08060(10) .2006(2) .0490(10)
S(2) -.1222(2) .34690(10) .5443(2) .0560(10)
P(1) .13150(10) .02130(10) -.1799(2) .0350(10)
P(2) .2461(2) .39370(10) .6996(2) .0380(10)
O(1) .5407(4) .1595(3) .3712(5) .067(2)
O(2) -.2701(5) .3134(3) .7272(6) .082(3)
C(1) .6239(8) .1918(6) .4725(9) .114(5)
C(2) .4838(6) .1119(4) .1588(7) .044(3)
C(3) .5684(6) .1504(4) .2544(8) .053(3)
C(4) .6728(6) .1753(4) .2272(9) .069(4)
C(5) .6956(7) .1620(5) .1058(9) .079(4)
C(6) .6175(7) .1242(5) .0134(9) .074(4)
C(7) .5097(7) .0987(4) .0398(8) .060(3)
C(8) -.3424(11) .2862(7) .8097(12) .162(8)
C(9) -.1837(6) .4120(4) .6345(6) .047(3)
C(10) -.2573(6) .3867(4) .7147(7) .058(3)
C(11) -.3109(7) .4382(5) .7769(10) .088(4)
C(12) -.2956(8) .5105(5) .7601(10) .095(5)
C(13) -.2243(9) .5377(5) .6874(9) .097(5)
C(14) -.1690(8) .4882(5) .6217(8) .077(4)
C(15) .0670(5) -.0751(3) -.2234(6) .033(2)
C(16) .0241(6) -.1146(4) -.1356(7) .056(3)
C(17) -.0250(7) -.1901(5) -.1674(10) .077(4)
C(18) -.0272(8) -.2257(5) -.2840(9) .077(4)
C(19) .0136(7) -.1869(4) -.3723(8) .068(4)
C(20) .0617(6) -.1116(4) -.3431(7) .052(3)
C(21) .2244(5) .0409(4) -.2934(6) .039(3)
C(22) .1956(7) .0768(4) -.3958(6) .053(3)
C(23) .2705(8) .0900(5) -.4781(7) .072(4)
C(24) .3741(7) .0670(5) -.4591(8) .071(4)
C(25) .4002(7) .0306(5) -.3599(7) .064(4)
C(26) .3262(6) .0178(4) -.2752(7) .052(3)
C(27) .0233(5) .0764(4) -.2127(6) .040(3)
C(28) .0500(6) .1532(4) -.1858(7) .055(3)
C(29) -.0244(7) .1993(5) -.2170(8) .067(4)
C(30) -.1314(7) .1668(5) -.2751(9) .083(4)
C(31) -.1607(7) .0906(5) -.2977(10) .087(5)
C(32) -.0834(6) .0456(4) -.2667(7) .060(3)
C(33) .3013(5) .4908(4) .7633(6) .040(3)
C(34) .2471(6) .5461(4) .7201(7) .054(3)
C(35) .2881(7) .6203(4) .7655(8) .062(3)
C(36) .3825(6) .6407(4) .8523(7) .050(3)
C(37) .4367(6) .5857(4) .8951(7) .053(3)
C(38) .3979(6) .5113(4) .8510(7) .050(3)
C(39) .2832(5) .3393(4) .8251(6) .039(2)
C(40) .2400(6) .3523(4) .9375(7) .046(3)
C(41) .2644(7) .3096(4) 1.0305(7) .060(3)
C(42) .3270(7) .2541(4) 1.0173(8) .067(3)
C(43) .3663(7) .2406(4) .9062(7) .062(3)
C(44) .3452(6) .2827(4) .8102(7) .053(3)
C(45) .3271(5) .3679(4) .5791(6) .039(2)
C(46) .4281(6) .4092(4) .5653(7) .055(3)
C(47) .4868(7) .3858(5) .4737(8) .067(4)
C(48) .4441(7) .3202(5) .3927(8) .067(4)
C(49) .3453(7) .2793(5) .4036(7) .066(4)
C(50) .2855(6) .3032(4) .4963(7) .052(3)
O(1s) -.029(2) .5234(19) 1.037(2) .184(10)
C(1s) -.039(2) .4548(16) 1.030(2) .241(11)
C(2s) -.0500(16) .3829(11) 1.0445(18) .228(9)
H(1a) .5913 .1945 .5480 .132
H(1b) .6549 .2411 .4565 .132
H(1c) .6813 .1616 .4812 .132
H(4) .7295 .2017 .2909 .086
H(5) .7684 .1799 .0870 .092
H(6) .6355 .1149 -.0690 .093
H(7) .4541 .0721 -.0250 .071
H(8a) -.3439 .2334 .8109 .176
H(8b) -.4158 .2957 .7826 .176
H(8c) -.3165 .3106 .8919 .176
H(11) -.3603 .4207 .8337 .103
H(12) -.3370 .5430 .8011 .106
H(13) -.2101 .5903 .6797 .112
H(14) -.1199 .5077 .5661 .094
H(16) .0272 -.0917 -.0525 .067
H(17) -.0582 -.2172 -.1059 .088
H(18) -.0573 -.2778 -.3018 .091
H(19) .0098 -.2105 -.4551 .079
H(20) .0917 -.0845 -.4066 .065
H(22) .1242 .0921 -.4104 .064
H(23) .2523 .1162 -.5492 .090
H(24) .4259 .0769 -.5169 .082
H(25) .4702 .0132 -.3474 .078
H(26) .3459 -.0073 -.2034 .062
H(28) .1228 .1744 -.1444 .065
H(29) -.0045 .2524 -.1995 .080
H(30) -.1845 .1982 -.2997 .096
H(31) -.2347 .0689 -.3349 .101
H(32) -.1037 -.0076 -.2824 .071
H(34) .1818 .5339 .6591 .066
H(35) .2490 .6584 .7354 .074
H(36) .4092 .6922 .8813 .061
H(37) .5019 .5982 .9562 .065
H(38) .4377 .4734 .8807 .059
H(40) .1948 .3902 .9477 .056
H(41) .2371 .3186 1.1081 .070
H(42) .3429 .2247 1.0848 .081
H(43) .4090 .2012 .8963 .073
H(44) .3733 .2732 .7332 .065
H(46) .4574 .4539 .6192 .068
H(47) .5571 .4142 .4649 .082
H(48) .4857 .3047 .3293 .076
H(49) .3167 .2348 .3490 .081
H(50) .2146 .2749 .5035 .061
H(1sa) -.1175 .4506 1.0302 .341
H(1sb) -.0013 .4646 1.1137 .341
H(2sa) -.1071 .3663 1.0929 .284
H(2sb) .0198 .3727 1.0837 .284
H(2sc) -.0672 .3570 .9624 .284
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
S(1) Au(1) P(1) 175.20(10) yes
Au(1) S(1) C(2) 105.0(2) yes
Au(1) P(1) C(15) 116.8(2) yes
C(15) P(1) C(21) 104.4(3) yes
C(15) P(1) C(27) 106.0(3) yes
Au(2) P(2) C(33) 113.9(2) yes
C(33) P(2) C(39) 104.2(3) yes
C(33) P(2) C(45) 108.2(3) yes
C(1) O(1) C(3) 119.7(6) yes
S(1) C(2) C(3) 117.8(6) yes
C(3) C(2) C(7) 119.0(7) yes
O(1) C(3) C(4) 122.8(7) yes
C(3) C(4) C(5) 119.4(7) yes
C(5) C(6) C(7) 119.5(9) yes
S(2) C(9) C(10) 120.2(6) yes
C(10) C(9) C(14) 116.3(8) yes
O(2) C(10) C(11) 125.1(8) yes
C(10) C(11) C(12) 122.4(9) yes
C(12) C(13) C(14) 118.9(9) yes
P(1) C(15) C(16) 118.6(5) yes
S(2) Au(2) P(2) 176.20(10) yes
Au(2) S(2) C(9) 103.0(2) yes
Au(1) P(1) C(21) 107.4(2) yes
Au(1) P(1) C(27) 115.5(2) yes
C(21) P(1) C(27) 105.7(3) yes
Au(2) P(2) C(39) 113.7(2) yes
Au(2) P(2) C(45) 111.4(2) yes
C(39) P(2) C(45) 104.7(3) yes
C(8) O(2) C(10) 117.3(8) yes
S(1) C(2) C(7) 123.2(5) yes
O(1) C(3) C(2) 117.0(6) yes
C(2) C(3) C(4) 120.2(8) yes
C(4) C(5) C(6) 121.8(8) yes
C(2) C(7) C(6) 120.2(7) yes
S(2) C(9) C(14) 123.3(6) yes
O(2) C(10) C(9) 115.8(7) yes
C(9) C(10) C(11) 119.1(8) yes
C(11) C(12) C(13) 120.8(10) yes
C(9) C(14) C(13) 122.3(9) yes
P(1) C(15) C(20) 123.3(5) yes
C(16) C(15) C(20) 118.0(6) no
C(16) C(17) C(18) 122.1(9) no
C(18) C(19) C(20) 119.7(8) no
P(1) C(21) C(22) 121.9(6) yes
C(22) C(21) C(26) 120.0(7) no
C(22) C(23) C(24) 121.1(8) no
C(24) C(25) C(26) 120.1(8) no
P(1) C(27) C(28) 118.1(5) yes
C(28) C(27) C(32) 119.0(7) no
C(28) C(29) C(30) 118.1(8) no
C(30) C(31) C(32) 119.6(8) no
P(2) C(33) C(34) 118.1(5) yes
C(34) C(33) C(38) 118.4(6) no
C(34) C(35) C(36) 122.7(8) no
C(36) C(37) C(38) 120.4(6) no
P(2) C(39) C(40) 117.8(5) yes
C(40) C(39) C(44) 120.4(7) no
C(40) C(41) C(42) 122.1(8) no
C(42) C(43) C(44) 120.7(8) no
P(2) C(45) C(46) 122.6(5) yes
C(46) C(45) C(50) 118.5(7) no
C(46) C(47) C(48) 120.7(7) no
C(48) C(49) C(50) 118.8(7) no
C(1s) O(1s) O(1sa) 53.(3) yes
O(1s) C(1s) C(2s) 169.(3) yes
C(15) C(16) C(17) 119.3(7) no
C(17) C(18) C(19) 119.1(8) no
C(15) C(20) C(19) 121.7(7) no
P(1) C(21) C(26) 118.1(5) yes
C(21) C(22) C(23) 118.8(8) no
C(23) C(24) C(25) 119.4(8) no
C(21) C(26) C(25) 120.5(7) no
P(1) C(27) C(32) 122.9(5) yes
C(27) C(28) C(29) 121.7(7) no
C(29) C(30) C(31) 120.9(9) no
C(27) C(32) C(31) 120.5(7) no
P(2) C(33) C(38) 123.5(6) yes
C(33) C(34) C(35) 119.3(7) no
C(35) C(36) C(37) 118.1(7) no
C(33) C(38) C(37) 121.2(7) no
P(2) C(39) C(44) 121.7(6) yes
C(39) C(40) C(41) 117.9(7) no
C(41) C(42) C(43) 119.5(8) no
C(39) C(44) C(43) 119.3(7) no
P(2) C(45) C(50) 118.9(5) yes
C(45) C(46) C(47) 119.8(7) no
C(47) C(48) C(49) 120.6(8) no
C(45) C(50) C(49) 121.5(7) no
C(1s) O(1s) C(1sa) 108.(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) S(1) 2.324(2) yes
Au(2) S(2) 2.296(2) yes
S(1) C(2) 1.773(7) yes
P(1) C(15) 1.816(6) yes
P(1) C(27) 1.803(7) yes
P(2) C(39) 1.802(7) yes
O(1) C(1) 1.427(10) yes
O(2) C(8) 1.410(15) yes
C(2) C(3) 1.430(9) yes
C(3) C(4) 1.375(11) yes
C(5) C(6) 1.361(11) yes
C(9) C(10) 1.392(11) yes
C(10) C(11) 1.408(13) yes
C(12) C(13) 1.324(15) yes
C(15) C(16) 1.355(10) no
C(16) C(17) 1.414(11) no
C(18) C(19) 1.342(13) no
C(21) C(22) 1.371(10) no
C(22) C(23) 1.376(12) no
C(24) C(25) 1.341(12) no
Au(1) P(1) 2.283(2) yes
Au(2) P(2) 2.266(2) yes
S(2) C(9) 1.797(8) yes
P(1) C(21) 1.808(7) yes
P(2) C(33) 1.845(6) yes
P(2) C(45) 1.822(7) yes
O(1) C(3) 1.363(10) yes
O(2) C(10) 1.341(10) yes
C(2) C(7) 1.385(11) yes
C(4) C(5) 1.397(14) yes
C(6) C(7) 1.413(12) yes
C(9) C(14) 1.394(12) yes
C(11) C(12) 1.333(14) yes
C(13) C(14) 1.415(15) yes
C(15) C(20) 1.405(10) no
C(17) C(18) 1.375(14) no
C(19) C(20) 1.404(10) no
C(21) C(26) 1.377(11) no
C(23) C(24) 1.398(14) no
C(25) C(26) 1.386(12) no
C(27) C(28) 1.388(10) no
C(28) C(29) 1.364(12) no
C(30) C(31) 1.376(13) no
C(33) C(34) 1.371(11) no
C(34) C(35) 1.397(10) no
C(36) C(37) 1.367(11) no
C(39) C(40) 1.414(10) no
C(40) C(41) 1.355(11) no
C(42) C(43) 1.377(12) no
C(45) C(46) 1.386(10) no
C(46) C(47) 1.382(12) no
C(48) C(49) 1.351(12) no
O(1s) C(1s) 1.23(4) yes
C(27) C(32) 1.384(9) no
C(29) C(30) 1.406(11) no
C(31) C(32) 1.375(13) no
C(33) C(38) 1.408(9) no
C(35) C(36) 1.383(10) no
C(37) C(38) 1.393(10) no
C(39) C(44) 1.385(11) no
C(41) C(42) 1.372(12) no
C(43) C(44) 1.366(12) no
C(45) C(50) 1.414(9) no
C(47) C(48) 1.418(11) no
C(49) C(50) 1.404(12) no
C(1s) C(2s) 1.32(4) yes
