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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100705.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_8100705
loop_
_publ_author_name
'Smyth, D. R.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of benzamide-2-thiolato(tri-o-tolylphosphine)gold
(I), C₂₈H₂₇AuNOPS
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              357
_journal_page_last               358
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C28 H27 Au N O P S '
_chemical_formula_structural     'C28 H27 Au N O P S'
_chemical_formula_sum            'C28 H27 Au N O P S'
_chemical_formula_weight         653.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.06(2)
_cell_angle_beta                 91.32(2)
_cell_angle_gamma                75.65(2)
_cell_formula_units_Z            2
_cell_length_a                   11.731(2)
_cell_length_b                   13.237(4)
_cell_length_c                   9.245(3)
_cell_measurement_temperature    173
_cell_volume                     1341.8(6)
_diffrn_ambient_temperature      173
_diffrn_orient_matrix_UB_11      0.04800
_diffrn_orient_matrix_UB_12      -0.01884
_diffrn_orient_matrix_UB_13      -0.09566
_diffrn_orient_matrix_UB_21      -0.06854
_diffrn_orient_matrix_UB_22      0.03996
_diffrn_orient_matrix_UB_23      -0.04624
_diffrn_orient_matrix_UB_31      0.02749
_diffrn_orient_matrix_UB_32      0.06766
_diffrn_orient_matrix_UB_33      0.03581
_exptl_crystal_density_diffrn    1.617
_cod_original_formula_sum        'C28 H27 Au1 N1 O1 P1 S1 '
_cod_database_code               8100705
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 0.037916(16) 0.173987(15) 0.34937(2) 0.02764(7) Uani 1 2 d . . .
S2 S -0.15706(11) 0.23399(11) 0.30401(16) 0.0344(3) Uani 1 2 d . . .
P1 P 0.22575(11) 0.10670(10) 0.40754(13) 0.0243(2) Uani 1 2 d . . .
O1 O -0.4598(4) 0.5192(4) 0.3185(6) 0.0600(13) Uani 1 2 d . . .
N1 N -0.3510(4) 0.4231(4) 0.4630(5) 0.0380(10) Uani 1 2 d . . .
H1a H -0.4080 0.4439 0.5327 0.046 Uiso 1 2 calc R . .
H1b H -0.2836 0.3794 0.4751 0.046 Uiso 1 2 calc R . .
C1' C -0.3666(5) 0.4578(4) 0.3397(7) 0.0367(12) Uani 1 2 d . . .
C1 C -0.2638(5) 0.4264(4) 0.2266(6) 0.0367(12) Uani 1 2 d . . .
C2 C -0.1663(5) 0.3356(5) 0.2084(6) 0.0336(11) Uani 1 2 d . . .
C3 C -0.0763(6) 0.3232(5) 0.1011(7) 0.0465(14) Uani 1 2 d . . .
H3 H -0.0086 0.2643 0.0891 0.056 Uiso 1 2 calc R . .
C4 C -0.0846(7) 0.3940(7) 0.0140(9) 0.071(2) Uani 1 2 d . . .
H4 H -0.0227 0.3836 -0.0570 0.085 Uiso 1 2 calc R . .
C5 C -0.1813(7) 0.4797(7) 0.0283(9) 0.071(2) Uani 1 2 d . . .
H5 H -0.1870 0.5279 -0.0333 0.086 Uiso 1 2 calc R . .
C6 C -0.2710(6) 0.4953(5) 0.1340(8) 0.0537(17) Uani 1 2 d . . .
H6 H -0.3384 0.5541 0.1430 0.064 Uiso 1 2 calc R . .
C11 C 0.3358(4) 0.1558(4) 0.3265(5) 0.0256(9) Uani 1 2 d . . .
C12 C 0.3198(5) 0.2673(4) 0.3397(5) 0.0314(11) Uani 1 2 d . . .
C13 C 0.4086(6) 0.2984(5) 0.2777(6) 0.0400(13) Uani 1 2 d . . .
H13 H 0.4006 0.3729 0.2863 0.048 Uiso 1 2 calc R . .
C14 C 0.5086(5) 0.2236(5) 0.2038(6) 0.0421(14) Uani 1 2 d . . .
H14 H 0.5675 0.2473 0.1627 0.050 Uiso 1 2 calc R . .
C15 C 0.5223(5) 0.1144(5) 0.1900(6) 0.0410(13) Uani 1 2 d . . .
H15 H 0.5901 0.0630 0.1388 0.049 Uiso 1 2 calc R . .
C16 C 0.4360(5) 0.0811(4) 0.2518(5) 0.0317(11) Uani 1 2 d . . .
H16 H 0.4453 0.0063 0.2431 0.038 Uiso 1 2 calc R . .
C17 C 0.2147(6) 0.3507(5) 0.4189(7) 0.0475(15) Uani 1 2 d . . .
H17a H 0.2257 0.4228 0.4265 0.071 Uiso 1 2 calc R . .
H17b H 0.2046 0.3422 0.5196 0.071 Uiso 1 2 calc R . .
H17c H 0.1444 0.3418 0.3625 0.071 Uiso 1 2 calc R . .
C21 C 0.2735(4) -0.0401(4) 0.3468(5) 0.0256(9) Uani 1 2 d . . .
C22 C 0.2546(4) -0.0976(4) 0.1999(5) 0.0283(10) Uani 1 2 d . . .
C23 C 0.2917(5) -0.2095(4) 0.1620(6) 0.0353(11) Uani 1 2 d . . .
H23 H 0.2788 -0.2491 0.0642 0.042 Uiso 1 2 calc R . .
C24 C 0.3472(5) -0.2654(4) 0.2625(7) 0.0382(12) Uani 1 2 d . . .
H24 H 0.3713 -0.3421 0.2335 0.046 Uiso 1 2 calc R . .
C25 C 0.3670(5) -0.2093(4) 0.4044(6) 0.0372(12) Uani 1 2 d . . .
H25 H 0.4064 -0.2470 0.4730 0.045 Uiso 1 2 calc R . .
C26 C 0.3294(5) -0.0975(4) 0.4469(6) 0.0311(11) Uani 1 2 d . . .
H26 H 0.3417 -0.0592 0.5458 0.037 Uiso 1 2 calc R . .
C27 C 0.1987(5) -0.0425(4) 0.0831(5) 0.0351(12) Uani 1 2 d . . .
H27a H 0.2061 -0.0958 -0.0144 0.053 Uiso 1 2 calc R . .
H27b H 0.2385 0.0132 0.0764 0.053 Uiso 1 2 calc R . .
H27c H 0.1152 -0.0089 0.1111 0.053 Uiso 1 2 calc R . .
C31 C 0.2474(4) 0.1411(4) 0.6089(5) 0.0275(10) Uani 1 2 d . . .
C32 C 0.1688(5) 0.1258(4) 0.7105(5) 0.0304(10) Uani 1 2 d . . .
C33 C 0.1918(5) 0.1514(4) 0.8622(6) 0.0369(12) Uani 1 2 d . . .
H33 H 0.1397 0.1417 0.9317 0.044 Uiso 1 2 calc R . .
C34 C 0.2870(5) 0.1902(5) 0.9147(6) 0.0406(13) Uani 1 2 d . . .
H34 H 0.3002 0.2067 1.0190 0.049 Uiso 1 2 calc R . .
C35 C 0.3641(5) 0.2051(5) 0.8156(6) 0.0388(12) Uani 1 2 d . . .
H35 H 0.4301 0.2322 0.8515 0.047 Uiso 1 2 calc R . .
C36 C 0.3441(5) 0.1801(4) 0.6625(5) 0.0321(11) Uani 1 2 d . . .
H36 H 0.3971 0.1899 0.5942 0.039 Uiso 1 2 calc R . .
C37 C 0.0651(5) 0.0799(6) 0.6614(7) 0.0455(14) Uani 1 2 d . . .
H37a H 0.0349 0.0593 0.7446 0.068 Uiso 1 2 calc R . .
H37b H 0.0895 0.0160 0.5763 0.068 Uiso 1 2 calc R . .
H37c H 0.0031 0.1343 0.6313 0.068 Uiso 1 2 calc R . .
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 2.2714(13) . ?
Au S2 2.2950(14) . ?
S2 C2 1.774(6) . ?
P1 C21 1.820(5) . ?
P1 C31 1.826(5) . ?
P1 C11 1.835(5) . ?
O1 C1' 1.236(7) . ?
N1 C1' 1.329(7) . ?
C1' C1 1.518(8) . ?
C1 C6 1.392(8) . ?
C1 C2 1.415(8) . ?
C2 C3 1.415(7) . ?
C3 C4 1.371(10) . ?
C4 C5 1.372(11) . ?
C5 C6 1.392(9) . ?
C11 C16 1.394(7) . ?
C11 C12 1.413(7) . ?
C12 C13 1.395(7) . ?
C12 C17 1.491(8) . ?
C13 C14 1.390(9) . ?
C14 C15 1.386(9) . ?
C15 C16 1.388(7) . ?
C21 C26 1.398(7) . ?
C21 C22 1.416(7) . ?
C22 C23 1.387(7) . ?
C22 C27 1.507(7) . ?
C23 C24 1.388(8) . ?
C24 C25 1.375(8) . ?
C25 C26 1.386(7) . ?
C31 C36 1.389(7) . ?
C31 C32 1.416(7) . ?
C32 C33 1.392(7) . ?
C32 C37 1.501(7) . ?
C33 C34 1.370(8) . ?
C34 C35 1.384(8) . ?
C35 C36 1.395(7) . ?
