#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201858.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_7201858
loop_
_publ_author_name
'Kuan, Fong Sheen'
'Yei Ho, Soo'
'Tadbuppa, Primjira P.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Electronic and steric control over Au⋯Au, C--H⋯O and
 C--H⋯π interactions in the crystal structures of mononuclear
 triarylphosphinegold(i) carbonimidothioates: R3PAu[SC(OMe)=NR′]
 for R = Ph, o-tol, m-tol or p-tol, and
 R′ = Ph, o-tol, m-tol, p-tol or C6H4NO2-4
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              548
_journal_paper_doi               10.1039/b717198f
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C26 H23 Au N O P S, 0.5(C H Cl3)'
_chemical_formula_sum            'C26.5 H23.5 Au Cl1.5 N O P S'
_chemical_formula_weight         685.13
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.509(1)
_cell_angle_beta                 99.132(1)
_cell_angle_gamma                101.974(1)
_cell_formula_units_Z            2
_cell_length_a                   8.1461(4)
_cell_length_b                   13.6666(6)
_cell_length_c                   13.6850(6)
_cell_measurement_reflns_used    5384
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.7
_cell_volume                     1277.56(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12754
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.079
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.41
_refine_diff_density_min         -1.65
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+1.7853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                6664
_reflns_number_total             7360
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b717198f.txt
_cod_data_source_block           Ph3PAu(SC(OMe)=NC6H5).0.5CHCl3
_cod_original_formula_sum        'C26.50 H23.50 Au Cl1.50 N O P S'
_cod_database_code               7201858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.14897(2) 0.041371(15) 0.216506(16) 0.03643(8) Uani 1 1 d . . .
S1 S 0.14248(19) 0.21149(12) 0.36246(12) 0.0438(3) Uani 1 1 d . . .
P1 P 0.13490(16) -0.13037(11) 0.07169(11) 0.0326(2) Uani 1 1 d . . .
O1 O 0.4768(5) 0.2341(4) 0.4157(4) 0.0523(10) Uani 1 1 d . . .
N1 N 0.3902(7) 0.3478(5) 0.5652(4) 0.0459(11) Uani 1 1 d . . .
C1 C 0.3515(7) 0.2724(5) 0.4604(5) 0.0415(11) Uani 1 1 d . . .
C2 C 0.2581(8) 0.3876(5) 0.6123(5) 0.0451(12) Uani 1 1 d . . .
C3 C 0.1909(8) 0.3485(6) 0.6794(6) 0.0508(14) Uani 1 1 d . . .
H3 H 0.2284 0.2927 0.6905 0.061 Uiso 1 1 calc R . .
C4 C 0.0679(9) 0.3911(7) 0.7307(7) 0.0617(17) Uani 1 1 d . . .
H4 H 0.0208 0.3630 0.7750 0.074 Uiso 1 1 calc R . .
C5 C 0.0153(10) 0.4743(7) 0.7165(6) 0.0632(19) Uani 1 1 d . . .
H5 H -0.0670 0.5036 0.7517 0.076 Uiso 1 1 calc R . .
C6 C 0.0828(10) 0.5144(6) 0.6510(7) 0.0650(19) Uani 1 1 d . . .
H6 H 0.0461 0.5710 0.6411 0.078 Uiso 1 1 calc R . .
C7 C 0.2051(10) 0.4718(6) 0.5991(6) 0.0584(16) Uani 1 1 d . . .
H7 H 0.2518 0.5003 0.5549 0.070 Uiso 1 1 calc R . .
C8 C 0.6532(9) 0.2865(8) 0.4934(6) 0.0638(19) Uani 1 1 d . . .
H8A H 0.6827 0.3697 0.5311 0.096 Uiso 1 1 calc R . .
H8B H 0.7357 0.2627 0.4509 0.096 Uiso 1 1 calc R . .
H8C H 0.6589 0.2620 0.5501 0.096 Uiso 1 1 calc R . .
C9 C 0.2322(6) -0.2154(4) 0.1187(5) 0.0357(10) Uani 1 1 d . . .
C10 C 0.1806(7) -0.3358(5) 0.0525(5) 0.0388(10) Uani 1 1 d . . .
H10 H 0.0992 -0.3735 -0.0201 0.047 Uiso 1 1 calc R . .
C11 C 0.2490(8) -0.3994(5) 0.0936(6) 0.0444(12) Uani 1 1 d . . .
H11 H 0.2139 -0.4800 0.0486 0.053 Uiso 1 1 calc R . .
C12 C 0.3685(8) -0.3449(6) 0.2003(6) 0.0466(13) Uani 1 1 d . . .
H12 H 0.4134 -0.3884 0.2283 0.056 Uiso 1 1 calc R . .
C13 C 0.4213(8) -0.2269(6) 0.2651(6) 0.0515(14) Uani 1 1 d . . .
H13 H 0.5036 -0.1896 0.3373 0.062 Uiso 1 1 calc R . .
C14 C 0.3538(8) -0.1621(5) 0.2245(5) 0.0444(12) Uani 1 1 d . . .
H14 H 0.3912 -0.0813 0.2695 0.053 Uiso 1 1 calc R . .
C15 C 0.2321(6) -0.1185(4) -0.0342(4) 0.0335(9) Uani 1 1 d . . .
C16 C 0.2861(8) -0.2050(5) -0.1090(5) 0.0429(12) Uani 1 1 d . . .
H16 H 0.2733 -0.2731 -0.1053 0.052 Uiso 1 1 calc R . .
C17 C 0.3586(8) -0.1922(5) -0.1891(5) 0.0465(12) Uani 1 1 d . . .
H17 H 0.3979 -0.2505 -0.2380 0.056 Uiso 1 1 calc R . .
C18 C 0.3731(8) -0.0940(5) -0.1973(6) 0.0454(12) Uani 1 1 d . . .
H18 H 0.4199 -0.0864 -0.2529 0.054 Uiso 1 1 calc R . .
C19 C 0.3191(8) -0.0065(5) -0.1241(5) 0.0440(12) Uani 1 1 d . . .
H19 H 0.3291 0.0603 -0.1300 0.053 Uiso 1 1 calc R . .
C20 C 0.2498(7) -0.0183(5) -0.0416(5) 0.0398(11) Uani 1 1 d . . .
H20 H 0.2149 0.0415 0.0093 0.048 Uiso 1 1 calc R . .
C21 C -0.0889(6) -0.2259(4) -0.0057(5) 0.0345(9) Uani 1 1 d . . .
C22 C -0.1926(7) -0.2513(5) 0.0571(5) 0.0435(12) Uani 1 1 d . . .
H22 H -0.1469 -0.2187 0.1363 0.052 Uiso 1 1 calc R . .
C23 C -0.3645(8) -0.3254(6) 0.0018(7) 0.0540(15) Uani 1 1 d . . .
H23 H -0.4357 -0.3414 0.0440 0.065 Uiso 1 1 calc R . .
C24 C -0.4299(8) -0.3752(6) -0.1149(7) 0.0549(16) Uani 1 1 d . . .
H24 H -0.5443 -0.4270 -0.1524 0.066 Uiso 1 1 calc R . .
C25 C -0.3283(8) -0.3490(6) -0.1758(6) 0.0516(14) Uani 1 1 d . . .
H25 H -0.3749 -0.3812 -0.2549 0.062 Uiso 1 1 calc R . .
C26 C -0.1572(7) -0.2755(5) -0.1223(5) 0.0416(11) Uani 1 1 d . . .
H26 H -0.0878 -0.2595 -0.1653 0.050 Uiso 1 1 calc R . .
C27 C 0.008(2) 1.0409(15) 0.4812(12) 0.081(5) Uiso 0.50 1 d PD . .
H27 H 0.0676 1.1167 0.4922 0.097 Uiso 0.50 1 d PD . .
Cl1 Cl -0.1747(8) 0.9644(6) 0.3642(5) 0.1029(16) Uiso 0.50 1 d PD . .
Cl2 Cl 0.1567(11) 0.9568(8) 0.4457(8) 0.136(3) Uiso 0.50 1 d PD . .
Cl3 Cl -0.0374(16) 1.0629(11) 0.6064(9) 0.181(4) Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au S1 175.96(5) . . ?
C1 S1 Au 105.0(2) . . ?
C15 P1 C9 108.2(2) . . ?
C15 P1 C21 105.8(2) . . ?
C9 P1 C21 102.0(2) . . ?
C15 P1 Au 113.59(16) . . ?
C9 P1 Au 113.40(18) . . ?
C21 P1 Au 112.82(15) . . ?
C1 O1 C8 115.8(5) . . ?
C1 N1 C2 120.1(5) . . ?
N1 C1 O1 120.2(5) . . ?
N1 C1 S1 125.4(5) . . ?
O1 C1 S1 114.4(4) . . ?
C7 C2 C3 119.2(6) . . ?
C7 C2 N1 120.8(6) . . ?
C3 C2 N1 119.8(6) . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.4(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 120.1(7) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.6(5) . . ?
C10 C9 P1 121.4(4) . . ?
C14 C9 P1 119.9(4) . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 119.1(5) . . ?
C16 C15 P1 122.8(4) . . ?
C20 C15 P1 118.1(4) . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 120.2(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C21 C22 119.5(5) . . ?
C26 C21 P1 123.2(4) . . ?
C22 C21 P1 117.3(4) . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C21 C26 C25 120.0(6) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
Cl3 C27 C27 72.6(13) 2_576 2_576 ?
Cl3 C27 Cl3 128.3(12) 2_576 . ?
C27 C27 Cl3 55.7(10) 2_576 . ?
Cl3 C27 Cl1 70.3(8) 2_576 . ?
C27 C27 Cl1 97.0(15) 2_576 . ?
Cl3 C27 Cl1 113.1(10) . . ?
Cl3 C27 Cl2 126.8(13) 2_576 2_576 ?
C27 C27 Cl2 67.4(11) 2_576 2_576 ?
Cl1 C27 Cl2 81.2(8) . 2_576 ?
C27 C27 Cl2 66.4(11) 2_576 . ?
Cl3 C27 Cl2 112.8(10) . . ?
Cl1 C27 Cl2 104.3(9) . . ?
Cl2 C27 Cl2 133.8(10) 2_576 . ?
Cl3 C27 H27 119(10) 2_576 . ?
C27 C27 H27 150(10) 2_576 . ?
Cl3 C27 H27 107(10) . . ?
Cl1 C27 H27 113(10) . . ?
Cl2 C27 H27 113(10) 2_576 . ?
Cl2 C27 H27 107(10) . . ?
Cl3 Cl1 C27 48.8(6) 2_576 . ?
Cl3 Cl2 C27 69.1(9) 2_576 2_576 ?
Cl3 Cl2 C27 55.3(10) 2_576 . ?
C27 Cl2 C27 46.2(10) 2_576 . ?
Cl2 Cl3 C27 90.7(11) 2_576 2_576 ?
Cl2 Cl3 Cl1 151.5(12) 2_576 2_576 ?
C27 Cl3 Cl1 60.9(7) 2_576 2_576 ?
Cl2 Cl3 C27 77.5(10) 2_576 . ?
C27 Cl3 C27 51.7(12) 2_576 . ?
Cl1 Cl3 C27 82.4(7) 2_576 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P1 2.2613(12) . ?
Au S1 2.3101(13) . ?
S1 C1 1.755(6) . ?
P1 C15 1.810(5) . ?
P1 C9 1.811(5) . ?
P1 C21 1.821(5) . ?
O1 C1 1.351(7) . ?
O1 C8 1.455(8) . ?
N1 C1 1.273(7) . ?
N1 C2 1.421(7) . ?
C2 C7 1.382(9) . ?
C2 C3 1.380(9) . ?
C3 C4 1.392(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.373(11) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(12) . ?
C5 H5 0.9400 . ?
C6 C7 1.390(10) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.402(7) . ?
C9 C14 1.383(8) . ?
C10 C11 1.385(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.383(9) . ?
C11 H11 0.9400 . ?
C12 C13 1.374(9) . ?
C12 H12 0.9400 . ?
C13 C14 1.393(9) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.384(7) . ?
C15 C20 1.397(7) . ?
C16 C17 1.384(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.379(8) . ?
C17 H17 0.9400 . ?
C18 C19 1.383(8) . ?
C18 H18 0.9400 . ?
C19 C20 1.396(8) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.383(8) . ?
C21 C22 1.395(7) . ?
C22 C23 1.397(9) . ?
C22 H22 0.9400 . ?
C23 C24 1.380(11) . ?
C23 H23 0.9400 . ?
C24 C25 1.368(10) . ?
C24 H24 0.9400 . ?
C25 C26 1.387(9) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 Cl3 1.488(19) 2_576 ?
C27 C27 1.41(3) 2_576 ?
C27 Cl3 1.719(15) . ?
C27 Cl1 1.727(15) . ?
C27 Cl2 1.797(18) 2_576 ?
C27 Cl2 1.810(14) . ?
C27 H27 0.980 . ?
Cl1 Cl3 1.862(13) 2_576 ?
Cl2 Cl3 1.013(13) 2_576 ?
Cl2 C27 1.797(18) 2_576 ?
Cl3 Cl2 1.013(13) 2_576 ?
Cl3 C27 1.488(19) 2_576 ?
Cl3 Cl1 1.862(13) 2_576 ?
