#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201857.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_7201857
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         'C27 H25 Au N O P S'
_chemical_formula_sum            'C27 H25 Au N O P S'
_chemical_formula_weight         639.48
_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                93.047(1)
_cell_angle_beta                 114.068(1)
_cell_angle_gamma                107.663(1)
_cell_formula_units_Z            2
_cell_length_a                   10.4994(7)
_cell_length_b                   10.7694(7)
_cell_length_c                   12.7755(8)
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.4
_cell_volume                     1230.54(14)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10423
_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    6.147
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.44
_refine_diff_density_min         -0.70
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.039
_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)+(0.0411P)²+1.0834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                6255
_reflns_number_total             7004
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b717198f.txt
_cod_data_source_block           Ph3PAu(SC(OMe)=NC6H4Me-3)
_cod_database_code               7201857
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 0.13142(2) 0.107162(16) 0.250111(13) 0.03864(7) Uani 1 1 d . . .
S1 S 0.1940(2) -0.02962(13) 0.37899(11) 0.0638(4) Uani 1 1 d . . .
P1 P 0.07582(12) 0.25436(10) 0.13718(8) 0.02903(19) Uani 1 1 d . . .
O1 O 0.2821(4) 0.2047(3) 0.5064(3) 0.0506(8) Uani 1 1 d . . .
N1 N 0.2796(5) 0.0409(4) 0.6112(3) 0.0438(9) Uani 1 1 d . . .
C1 C 0.2557(5) 0.0747(5) 0.5137(4) 0.0410(10) Uani 1 1 d . . .
C2 C 0.2452(5) -0.0956(5) 0.6190(3) 0.0379(9) Uani 1 1 d . . .
C3 C 0.3609(5) -0.1425(5) 0.6739(3) 0.0380(9) Uani 1 1 d . . .
H3 H 0.4604 -0.0847 0.7017 0.046 Uiso 1 1 calc R . .
C4 C 0.3313(5) -0.2734(5) 0.6883(4) 0.0397(9) Uani 1 1 d . . .
C4' C 0.4600(7) -0.3202(6) 0.7503(5) 0.0553(13) Uani 1 1 d . . .
H4'1 H 0.4745 -0.3239 0.8299 0.083 Uiso 1 1 calc R . .
H4'2 H 0.5502 -0.2586 0.7516 0.083 Uiso 1 1 calc R . .
H4'3 H 0.4378 -0.4081 0.7090 0.083 Uiso 1 1 calc R . .
C5 C 0.1847(6) -0.3581(5) 0.6468(4) 0.0465(11) Uani 1 1 d . . .
H5 H 0.1633 -0.4474 0.6548 0.056 Uiso 1 1 calc R . .
C6 C 0.0697(6) -0.3113(6) 0.5935(4) 0.0482(11) Uani 1 1 d . . .
H6 H -0.0296 -0.3691 0.5663 0.058 Uiso 1 1 calc R . .
C7 C 0.0986(5) -0.1815(6) 0.5796(4) 0.0470(11) Uani 1 1 d . . .
H7 H 0.0194 -0.1508 0.5435 0.056 Uiso 1 1 calc R . .
C8 C 0.3229(7) 0.2945(5) 0.6109(4) 0.0579(14) Uani 1 1 d . . .
H8A H 0.3386 0.3841 0.5962 0.087 Uiso 1 1 calc R . .
H8B H 0.4142 0.2922 0.6726 0.087 Uiso 1 1 calc R . .
H8C H 0.2436 0.2682 0.6348 0.087 Uiso 1 1 calc R . .
C9 C 0.1343(4) 0.4121(4) 0.2326(3) 0.0297(7) Uani 1 1 d . . .
C10 C 0.0486(5) 0.4925(4) 0.2103(4) 0.0343(8) Uani 1 1 d . . .
H10 H -0.0428 0.4663 0.1424 0.041 Uiso 1 1 calc R . .
C11 C 0.0967(6) 0.6108(4) 0.2871(4) 0.0404(10) Uani 1 1 d . . .
H11 H 0.0372 0.6638 0.2723 0.048 Uiso 1 1 calc R . .
C12 C 0.2320(6) 0.6505(4) 0.3855(4) 0.0441(11) Uani 1 1 d . . .
H12 H 0.2658 0.7315 0.4373 0.053 Uiso 1 1 calc R . .
C13 C 0.3174(6) 0.5720(5) 0.4078(4) 0.0499(12) Uani 1 1 d . . .
H13 H 0.4099 0.5998 0.4748 0.060 Uiso 1 1 calc R . .
C14 C 0.2692(5) 0.4525(5) 0.3330(4) 0.0403(10) Uani 1 1 d . . .
H14 H 0.3278 0.3986 0.3500 0.048 Uiso 1 1 calc R . .
C15 C -0.1203(4) 0.2136(4) 0.0393(3) 0.0302(8) Uani 1 1 d . . .
C16 C -0.1718(5) 0.2140(5) -0.0797(4) 0.0388(9) Uani 1 1 d . . .
H16 H -0.1043 0.2344 -0.1124 0.047 Uiso 1 1 calc R . .
C17 C -0.3219(5) 0.1845(5) -0.1496(4) 0.0451(11) Uani 1 1 d . . .
H17 H -0.3563 0.1839 -0.2301 0.054 Uiso 1 1 calc R . .
C18 C -0.4214(5) 0.1561(5) -0.1030(4) 0.0443(10) Uani 1 1 d . . .
H18 H -0.5233 0.1376 -0.1512 0.053 Uiso 1 1 calc R . .
C19 C -0.3722(5) 0.1545(5) 0.0150(4) 0.0456(11) Uani 1 1 d . . .
H19 H -0.4409 0.1347 0.0467 0.055 Uiso 1 1 calc R . .
C20 C -0.2227(5) 0.1818(5) 0.0864(4) 0.0391(9) Uani 1 1 d . . .
H20 H -0.1898 0.1791 0.1662 0.047 Uiso 1 1 calc R . .
C21 C 0.1697(4) 0.2891(4) 0.0447(3) 0.0324(8) Uani 1 1 d . . .
C22 C 0.2339(5) 0.4180(5) 0.0342(4) 0.0398(9) Uani 1 1 d . . .
H22 H 0.2306 0.4898 0.0769 0.048 Uiso 1 1 calc R . .
C23 C 0.3027(6) 0.4414(6) -0.0387(5) 0.0511(12) Uani 1 1 d . . .
H23 H 0.3481 0.5291 -0.0440 0.061 Uiso 1 1 calc R . .
C24 C 0.3043(6) 0.3358(7) -0.1036(5) 0.0600(15) Uani 1 1 d . . .
H24 H 0.3499 0.3517 -0.1538 0.072 Uiso 1 1 calc R . .
C25 C 0.2394(6) 0.2070(7) -0.0950(5) 0.0614(16) Uani 1 1 d . . .
H25 H 0.2396 0.1352 -0.1400 0.074 Uiso 1 1 calc R . .
C26 C 0.1739(5) 0.1839(5) -0.0199(4) 0.0460(11) Uani 1 1 d . . .
H26 H 0.1320 0.0963 -0.0126 0.055 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 175.12(4) . . ?
C1 S1 Au 101.58(15) . . ?
C21 P1 C9 105.74(19) . . ?
C21 P1 C15 104.91(17) . . ?
C9 P1 C15 106.12(18) . . ?
C21 P1 Au 115.31(14) . . ?
C9 P1 Au 108.00(13) . . ?
C15 P1 Au 115.97(13) . . ?
C1 O1 C8 116.1(4) . . ?
C1 N1 C2 120.5(4) . . ?
N1 C1 O1 120.0(4) . . ?
N1 C1 S1 127.0(4) . . ?
O1 C1 S1 112.9(3) . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 N1 121.4(4) . . ?
C3 C2 N1 119.4(4) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 C4' 121.3(5) . . ?
C3 C4 C4' 119.3(5) . . ?
C4 C4' H4'1 109.5 . . ?
C4 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C4 C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 119.9(5) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
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 . . ?
C14 C9 C10 118.9(4) . . ?
C14 C9 P1 118.3(3) . . ?
C10 C9 P1 122.7(3) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.0(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 119.2(4) . . ?
C16 C15 P1 122.5(3) . . ?
C20 C15 P1 118.3(3) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P1 119.2(4) . . ?
C22 C21 P1 121.6(3) . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.5(5) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.7 . . ?
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 2.2479(10) . ?
Au S1 2.2968(12) . ?
S1 C1 1.757(4) . ?
P1 C21 1.811(4) . ?
P1 C9 1.812(4) . ?
P1 C15 1.814(4) . ?
O1 C1 1.359(5) . ?
O1 C8 1.430(6) . ?
N1 C1 1.263(5) . ?
N1 C2 1.423(6) . ?
C2 C7 1.390(7) . ?
C2 C3 1.392(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.383(7) . ?
C4 C4' 1.514(7) . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C4' H4'3 0.9700 . ?
C5 C6 1.382(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.375(7) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C14 1.387(6) . ?
C9 C10 1.390(5) . ?
C10 C11 1.383(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(7) . ?
C11 H11 0.9400 . ?
C12 C13 1.370(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.391(5) . ?
C15 C20 1.399(6) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.368(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.383(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.381(7) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.388(6) . ?
C21 C22 1.388(6) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.380(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.380(9) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
