#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201851.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_7201851
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         'C29 H29 Au N O P S'
_chemical_formula_sum            'C29 H29 Au N O P S'
_chemical_formula_weight         667.53
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0501(10)
_cell_length_b                   14.5809(8)
_cell_length_c                   19.5329(10)
_cell_measurement_reflns_used    6380
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.4
_cell_volume                     5425.6(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43977
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.580
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         7940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.034
_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)+(0.0365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                5380
_reflns_number_total             7940
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b717198f.txt
_cod_data_source_block           (p-tol)3PAu(SC(OMe)=NC6H5)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               7201851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
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 -0.058544(7) -0.072585(10) -0.164906(7) 0.03575(5) Uani 1 1 d . . .
S1 S -0.13886(5) -0.11644(7) -0.08303(5) 0.0421(2) Uani 1 1 d . . .
P1 P 0.00500(5) -0.01943(7) -0.25443(5) 0.0360(2) Uani 1 1 d . . .
O1 O -0.16322(16) -0.2716(2) -0.02956(15) 0.0578(8) Uani 1 1 d . . .
N1 N -0.04609(19) -0.2536(2) -0.04454(18) 0.0510(9) Uani 1 1 d . . .
C1 C -0.1075(2) -0.2214(3) -0.05048(19) 0.0452(9) Uani 1 1 d . . .
C2 C 0.0139(2) -0.2022(3) -0.0608(2) 0.0448(9) Uani 1 1 d . . .
C3 C 0.0516(2) -0.2218(3) -0.1190(2) 0.0421(9) Uani 1 1 d . . .
H3 H 0.0348 -0.2662 -0.1498 0.051 Uiso 1 1 calc R . .
C4 C 0.1139(2) -0.1771(3) -0.1327(2) 0.0506(10) Uani 1 1 d . . .
H4 H 0.1389 -0.1914 -0.1728 0.061 Uiso 1 1 calc R . .
C5 C 0.1396(2) -0.1125(3) -0.0889(3) 0.0609(12) Uani 1 1 d . . .
H5 H 0.1827 -0.0835 -0.0979 0.073 Uiso 1 1 calc R . .
C6 C 0.1020(3) -0.0907(3) -0.0317(3) 0.0676(15) Uani 1 1 d . . .
H6 H 0.1184 -0.0448 -0.0019 0.081 Uiso 1 1 calc R . .
C7 C 0.0399(3) -0.1356(4) -0.0173(2) 0.0609(13) Uani 1 1 d . . .
H7 H 0.0150 -0.1206 0.0227 0.073 Uiso 1 1 calc R . .
C8 C -0.1478(3) -0.3615(3) -0.0026(3) 0.0792(17) Uani 1 1 d . . .
H8A H -0.1912 -0.3916 0.0105 0.119 Uiso 1 1 calc R . .
H8B H -0.1177 -0.3557 0.0373 0.119 Uiso 1 1 calc R . .
H8C H -0.1241 -0.3977 -0.0373 0.119 Uiso 1 1 calc R . .
C9 C -0.05236(19) 0.0191(3) -0.32286(18) 0.0371(8) Uani 1 1 d . . .
C10 C -0.0302(2) 0.0249(3) -0.39052(19) 0.0434(9) Uani 1 1 d . . .
H10 H 0.0152 0.0053 -0.4025 0.052 Uiso 1 1 calc R . .
C11 C -0.0744(2) 0.0593(3) -0.4401(2) 0.0499(11) Uani 1 1 d . . .
H11 H -0.0583 0.0638 -0.4855 0.060 Uiso 1 1 calc R . .
C12 C -0.1419(3) 0.0873(3) -0.4245(2) 0.0530(11) Uani 1 1 d . . .
C13 C -0.1638(2) 0.0809(3) -0.3580(2) 0.0504(11) Uani 1 1 d . . .
H13 H -0.2096 0.0996 -0.3467 0.061 Uiso 1 1 calc R . .
C14 C -0.1205(2) 0.0476(3) -0.3072(2) 0.0443(9) Uani 1 1 d . . .
H14 H -0.1368 0.0440 -0.2619 0.053 Uiso 1 1 calc R . .
C15 C 0.06210(19) -0.1048(3) -0.29308(19) 0.0373(8) Uani 1 1 d . . .
C16 C 0.1331(2) -0.0899(3) -0.3057(2) 0.0431(9) Uani 1 1 d . . .
H16 H 0.1530 -0.0322 -0.2967 0.052 Uiso 1 1 calc R . .
C17 C 0.1745(2) -0.1598(3) -0.33147(19) 0.0458(9) Uani 1 1 d . . .
H17 H 0.2222 -0.1485 -0.3404 0.055 Uiso 1 1 calc R . .
C18 C 0.1471(2) -0.2458(3) -0.34437(19) 0.0457(10) Uani 1 1 d . . .
C19 C 0.0761(2) -0.2620(3) -0.3321(2) 0.0510(11) Uani 1 1 d . . .
H19 H 0.0565 -0.3201 -0.3402 0.061 Uiso 1 1 calc R . .
C20 C 0.0344(2) -0.1902(3) -0.3073(2) 0.0482(10) Uani 1 1 d . . .
H20 H -0.0138 -0.2005 -0.3002 0.058 Uiso 1 1 calc R . .
C21 C 0.06100(18) 0.0765(2) -0.23333(19) 0.0358(8) Uani 1 1 d . . .
C22 C 0.0883(2) 0.1358(3) -0.28230(19) 0.0393(8) Uani 1 1 d . . .
H22 H 0.0762 0.1277 -0.3286 0.047 Uiso 1 1 calc R . .
C23 C 0.13273(19) 0.2063(3) -0.2640(2) 0.0416(9) Uani 1 1 d . . .
H23 H 0.1507 0.2452 -0.2981 0.050 Uiso 1 1 calc R . .
C24 C 0.15144(19) 0.2208(3) -0.1965(2) 0.0438(9) Uani 1 1 d . . .
C25 C 0.1248(2) 0.1604(3) -0.1474(2) 0.0458(10) Uani 1 1 d . . .
H25 H 0.1375 0.1677 -0.1012 0.055 Uiso 1 1 calc R . .
C26 C 0.0802(2) 0.0903(3) -0.16579(19) 0.0404(9) Uani 1 1 d . . .
H26 H 0.0625 0.0510 -0.1318 0.048 Uiso 1 1 calc R . .
C27 C -0.1887(3) 0.1282(4) -0.4792(3) 0.0815(17) Uani 1 1 d . . .
H27A H -0.1714 0.1105 -0.5241 0.122 Uiso 1 1 calc R . .
H27B H -0.1883 0.1945 -0.4754 0.122 Uiso 1 1 calc R . .
H27C H -0.2362 0.1057 -0.4734 0.122 Uiso 1 1 calc R . .
C28 C 0.1929(2) -0.3226(3) -0.3708(3) 0.0642(13) Uani 1 1 d . . .
H28A H 0.2175 -0.3023 -0.4116 0.096 Uiso 1 1 calc R . .
H28B H 0.1639 -0.3752 -0.3819 0.096 Uiso 1 1 calc R . .
H28C H 0.2267 -0.3396 -0.3359 0.096 Uiso 1 1 calc R . .
C29 C 0.1987(3) 0.2997(3) -0.1770(2) 0.0633(13) Uani 1 1 d . . .
H29A H 0.2316 0.3114 -0.2138 0.095 Uiso 1 1 calc R . .
H29B H 0.2242 0.2843 -0.1356 0.095 Uiso 1 1 calc R . .
H29C H 0.1704 0.3540 -0.1690 0.095 Uiso 1 1 calc R . .
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'
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 170.56(4) . . ?
C1 S1 Au 105.45(14) . . ?
C21 P1 C9 106.50(17) . . ?
C21 P1 C15 105.75(17) . . ?
C9 P1 C15 105.45(17) . . ?
C21 P1 Au 113.87(13) . . ?
C9 P1 Au 110.66(12) . . ?
C15 P1 Au 113.97(13) . . ?
C1 O1 C8 116.2(4) . . ?
C1 N1 C2 122.3(4) . . ?
N1 C1 O1 119.9(4) . . ?
N1 C1 S1 131.9(3) . . ?
O1 C1 S1 108.2(3) . . ?
C3 C2 C7 117.8(4) . . ?
C3 C2 N1 120.1(4) . . ?
C7 C2 N1 121.9(4) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 121.0(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
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 118.2(3) . . ?
C10 C9 P1 122.4(3) . . ?
C14 C9 P1 119.4(3) . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 C27 120.5(4) . . ?
C13 C12 C27 121.2(5) . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 118.5(4) . . ?
C20 C15 P1 118.2(3) . . ?
C16 C15 P1 123.2(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 C28 121.1(4) . . ?
C19 C18 C28 119.6(4) . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C15 C20 C19 121.8(4) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C26 C21 C22 117.8(3) . . ?
C26 C21 P1 119.1(3) . . ?
C22 C21 P1 123.0(3) . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 C29 120.7(4) . . ?
C25 C24 C29 121.6(4) . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C21 C26 C25 121.4(4) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 2.2635(9) . ?
Au S1 2.3039(10) . ?
S1 C1 1.762(4) . ?
P1 C21 1.806(4) . ?
P1 C9 1.815(4) . ?
P1 C15 1.818(4) . ?
O1 C1 1.352(5) . ?
O1 C8 1.444(5) . ?
N1 C1 1.266(5) . ?
N1 C2 1.403(5) . ?
C2 C3 1.375(5) . ?
C2 C7 1.383(6) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.365(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.365(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.380(7) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.390(5) . ?
C9 C14 1.396(5) . ?
C10 C11 1.378(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.367(6) . ?
C12 C27 1.514(6) . ?
C13 C14 1.379(6) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.381(6) . ?
C15 C16 1.392(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.381(6) . ?
C17 H17 0.9400 . ?
C18 C19 1.394(6) . ?
C18 C28 1.511(6) . ?
C19 C20 1.400(6) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.384(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.397(6) . ?
C24 C29 1.510(6) . ?
C25 C26 1.376(6) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
