#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:40:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201856.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_7201856
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, 0.25(C H4 O)'
_chemical_formula_sum            'C27.25 H26 Au N O1.25 P S'
_chemical_formula_weight         647.49
_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                117.394(2)
_cell_angle_beta                 98.515(2)
_cell_angle_gamma                101.882(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1340(6)
_cell_length_b                   13.8225(11)
_cell_length_c                   13.8274(11)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.7
_cell_volume                     1296.92(18)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10940
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.834
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             633
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.19
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.040
_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)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                6298
_reflns_number_total             7427
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b717198f.txt
_cod_data_source_block           Ph3PAu(SC(OMe)=NC6H4Me-2).0.25MeOH
_cod_original_cell_volume        1296.92(17)
_cod_database_code               7201856
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 -0.14069(3) -0.031690(17) -0.212367(16) 0.03026(8) Uani 1 1 d . . .
S1 S -0.12643(19) -0.19360(14) -0.36450(12) 0.0387(3) Uani 1 1 d . . .
P1 P -0.13450(17) 0.13453(12) -0.06348(11) 0.0253(3) Uani 1 1 d . . .
O1 O -0.4547(6) -0.2080(5) -0.4209(4) 0.0476(12) Uani 1 1 d . . .
N1 N -0.3648(7) -0.3218(5) -0.5691(4) 0.0430(13) Uani 1 1 d . . .
C1 C -0.3295(8) -0.2492(6) -0.4651(5) 0.0373(13) Uani 1 1 d . . .
C2 C -0.2350(8) -0.3646(6) -0.6168(5) 0.0387(13) Uani 1 1 d . . .
C3 C -0.1930(9) -0.4543(6) -0.6095(5) 0.0451(15) Uani 1 1 d . . .
C3' C -0.2694(12) -0.5015(7) -0.5464(7) 0.064(2) Uani 1 1 d . . .
H3'1 H -0.2320 -0.4435 -0.4665 0.096 Uiso 1 1 calc R . .
H3'2 H -0.2314 -0.5669 -0.5567 0.096 Uiso 1 1 calc R . .
H3'3 H -0.3959 -0.5259 -0.5738 0.096 Uiso 1 1 calc R . .
C4 C -0.0739(10) -0.4976(7) -0.6657(6) 0.056(2) Uani 1 1 d . . .
H4 H -0.0438 -0.5582 -0.6622 0.068 Uiso 1 1 calc R . .
C5 C 0.0007(10) -0.4547(7) -0.7261(6) 0.0548(19) Uani 1 1 d . . .
H5 H 0.0798 -0.4867 -0.7636 0.066 Uiso 1 1 calc R . .
C6 C -0.0393(10) -0.3643(8) -0.7324(7) 0.0563(19) Uani 1 1 d . . .
H6 H 0.0140 -0.3338 -0.7725 0.068 Uiso 1 1 calc R . .
C7 C -0.1587(10) -0.3201(7) -0.6786(6) 0.0473(16) Uani 1 1 d . . .
H7 H -0.1891 -0.2600 -0.6833 0.057 Uiso 1 1 calc R . .
C8 C -0.6254(9) -0.2480(9) -0.5009(6) 0.071(3) Uani 1 1 d . . .
H8A H -0.7048 -0.2138 -0.4606 0.106 Uiso 1 1 calc R . .
H8B H -0.6716 -0.3308 -0.5381 0.106 Uiso 1 1 calc R . .
H8C H -0.6135 -0.2259 -0.5574 0.106 Uiso 1 1 calc R . .
C9 C -0.2342(7) 0.2189(5) -0.1085(4) 0.0277(10) Uani 1 1 d . . .
C10 C -0.1810(7) 0.3380(5) -0.0437(5) 0.0331(11) Uani 1 1 d . . .
H10 H -0.0940 0.3765 0.0260 0.040 Uiso 1 1 calc R . .
C11 C -0.2562(8) 0.3998(6) -0.0819(6) 0.0397(13) Uani 1 1 d . . .
H11 H -0.2199 0.4803 -0.0384 0.048 Uiso 1 1 calc R . .
C12 C -0.3837(8) 0.3433(6) -0.1833(6) 0.0458(16) Uani 1 1 d . . .
H12 H -0.4339 0.3856 -0.2091 0.055 Uiso 1 1 calc R . .
C13 C -0.4388(9) 0.2258(7) -0.2476(6) 0.0468(16) Uani 1 1 d . . .
H13 H -0.5268 0.1880 -0.3167 0.056 Uiso 1 1 calc R . .
C14 C -0.3646(7) 0.1626(5) -0.2104(5) 0.0352(12) Uani 1 1 d . . .
H14 H -0.4026 0.0821 -0.2541 0.042 Uiso 1 1 calc R . .
C15 C 0.0865(6) 0.2296(5) 0.0171(4) 0.0269(10) Uani 1 1 d . . .
C16 C 0.1484(8) 0.2790(6) 0.1327(5) 0.0393(13) Uani 1 1 d . . .
H16 H 0.0757 0.2623 0.1735 0.047 Uiso 1 1 calc R . .
C17 C 0.3176(9) 0.3535(7) 0.1893(6) 0.055(2) Uani 1 1 d . . .
H17 H 0.3586 0.3865 0.2683 0.067 Uiso 1 1 calc R . .
C18 C 0.4248(9) 0.3793(6) 0.1325(7) 0.055(2) Uani 1 1 d . . .
H18 H 0.5390 0.4303 0.1719 0.066 Uiso 1 1 calc R . .
C19 C 0.3652(8) 0.3304(6) 0.0171(7) 0.0489(16) Uani 1 1 d . . .
H19 H 0.4394 0.3479 -0.0226 0.059 Uiso 1 1 calc R . .
C20 C 0.1966(8) 0.2555(6) -0.0418(6) 0.0400(13) Uani 1 1 d . . .
H20 H 0.1568 0.2223 -0.1209 0.048 Uiso 1 1 calc R . .
C21 C -0.2367(6) 0.1186(4) 0.0379(4) 0.0263(10) Uani 1 1 d . . .
C22 C -0.2944(8) 0.2049(5) 0.1122(5) 0.0371(12) Uani 1 1 d . . .
H22 H -0.2853 0.2717 0.1080 0.045 Uiso 1 1 calc R . .
C23 C -0.3654(8) 0.1918(6) 0.1925(5) 0.0406(13) Uani 1 1 d . . .
H23 H -0.4058 0.2495 0.2419 0.049 Uiso 1 1 calc R . .
C24 C -0.3770(8) 0.0949(6) 0.2001(5) 0.0390(13) Uani 1 1 d . . .
H24 H -0.4244 0.0865 0.2549 0.047 Uiso 1 1 calc R . .
C25 C -0.3182(8) 0.0097(6) 0.1265(6) 0.0388(13) Uani 1 1 d . . .
H25 H -0.3250 -0.0561 0.1321 0.047 Uiso 1 1 calc R . .
C26 C -0.2497(7) 0.0206(5) 0.0449(5) 0.0309(11) Uani 1 1 d . . .
H26 H -0.2121 -0.0382 -0.0055 0.037 Uiso 1 1 calc R . .
C27 C -0.851(4) 0.021(2) -0.386(3) 0.059(9) Uani 0.25 1 d P . .
H27A H -0.7370 0.0105 -0.3758 0.088 Uiso 0.25 1 calc PR . .
H27B H -0.9297 -0.0266 -0.3675 0.088 Uiso 0.25 1 calc PR . .
H27C H -0.8403 0.1010 -0.3368 0.088 Uiso 0.25 1 calc PR . .
O2 O -0.914(3) -0.008(2) -0.492(2) 0.091(11) Uani 0.25 1 d P . .
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 175.51(5) . . ?
C1 S1 Au 105.0(2) . . ?
C21 P1 C15 105.7(2) . . ?
C21 P1 C9 108.0(2) . . ?
C15 P1 C9 103.2(2) . . ?
C21 P1 Au 114.72(18) . . ?
C15 P1 Au 112.44(17) . . ?
C9 P1 Au 111.94(18) . . ?
C1 O1 C8 116.3(5) . . ?
C1 N1 C2 121.1(5) . . ?
N1 C1 O1 120.4(5) . . ?
N1 C1 S1 126.0(5) . . ?
O1 C1 S1 113.5(4) . . ?
C7 C2 C3 120.8(6) . . ?
C7 C2 N1 118.3(6) . . ?
C3 C2 N1 120.7(6) . . ?
C2 C3 C4 117.4(7) . . ?
C2 C3 C3' 121.9(7) . . ?
C4 C3 C3' 120.7(7) . . ?
C3 C3' H3'1 109.5 . . ?
C3 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C3 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C5 C4 C3 122.1(7) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.8(8) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 120.2(7) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
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 119.6(5) . . ?
C10 C9 P1 121.5(4) . . ?
C14 C9 P1 119.0(4) . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 119.7(6) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C16 C15 C20 119.0(5) . . ?
C16 C15 P1 123.3(4) . . ?
C20 C15 P1 117.7(4) . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 121.1(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.8(7) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 119.8(5) . . ?
C22 C21 P1 121.3(4) . . ?
C26 C21 P1 118.8(4) . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.7(5) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 O2 O2 110(4) . 2_354 ?
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 2.2558(13) . ?
Au S1 2.3009(15) . ?
S1 C1 1.751(6) . ?
P1 C21 1.805(5) . ?
P1 C15 1.813(5) . ?
P1 C9 1.820(5) . ?
O1 C1 1.356(7) . ?
O1 C8 1.457(8) . ?
N1 C1 1.261(8) . ?
N1 C2 1.416(8) . ?
C2 C7 1.406(10) . ?
C2 C3 1.394(10) . ?
C3 C4 1.391(10) . ?
C3 C3' 1.446(11) . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C3' H3'3 0.9700 . ?
C4 C5 1.369(12) . ?
C4 H4 0.9400 . ?
C5 C6 1.391(11) . ?
C5 H5 0.9400 . ?
C6 C7 1.383(10) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.391(8) . ?
C9 C14 1.388(7) . ?
C10 C11 1.385(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.370(10) . ?
C11 H11 0.9400 . ?
C12 C13 1.372(10) . ?
C12 H12 0.9400 . ?
C13 C14 1.389(8) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.374(8) . ?
C15 C20 1.395(8) . ?
C16 C17 1.387(9) . ?
C16 H16 0.9400 . ?
C17 C18 1.355(12) . ?
C17 H17 0.9400 . ?
C18 C19 1.372(11) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(9) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.395(7) . ?
C21 C26 1.386(8) . ?
C22 C23 1.389(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9400 . ?
C24 C25 1.387(9) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(8) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 O2 1.31(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
O2 O2 1.46(6) 2_354 ?
