#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300733.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_4300733
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic052032z
_journal_year                    2006
_chemical_formula_sum            'C24 H35 Au B N6 P S3'
_chemical_formula_weight         742.54
_chemical_name_common            '[Au(PhTm)(PEt3)]'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9270(4)
_cell_length_b                   14.4549(4)
_cell_length_c                   14.5183(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2922.72(13)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.687
_cod_database_code               4300733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
S3 S 0.81327(16) 1.27005(15) 0.17163(15) 0.0363(5) Uani 1 1 d . . .
C21 C 0.7509(5) 0.5802(5) -0.0004(10) 0.0438(17) Uani 1 1 d . . .
H21A H 0.71 0.6197 0.0392 0.053 Uiso 1 1 calc R . .
H21B H 0.7327 0.5926 -0.0651 0.053 Uiso 1 1 calc R . .
N6 N 0.6232(5) 1.2335(4) 0.1579(4) 0.0283(13) Uani 1 1 d . . .
N5 N 0.7116(4) 1.1264(4) 0.0949(3) 0.0238(12) Uani 1 1 d . . .
C13 C 0.8528(5) 1.1542(5) -0.0194(4) 0.0233(16) Uani 1 1 d . . .
C14 C 0.9517(6) 1.1631(5) -0.0260(4) 0.0341(19) Uani 1 1 d . . .
H14 H 0.9915 1.123 0.009 0.041 Uiso 1 1 calc R . .
C20 C 0.9246(8) 0.5564(8) -0.1610(6) 0.053(3) Uani 1 1 d . . .
H20A H 0.9646 0.5146 -0.1977 0.079 Uiso 1 1 calc R . .
H20B H 0.9392 0.6207 -0.1774 0.079 Uiso 1 1 calc R . .
H20C H 0.8567 0.5437 -0.1735 0.079 Uiso 1 1 calc R . .
C9 C 0.7148(6) 1.2085(5) 0.1393(5) 0.0264(16) Uani 1 1 d . . .
C22 C 0.7285(7) 0.4786(6) 0.0213(9) 0.061(3) Uani 1 1 d . . .
H22A H 0.6599 0.467 0.0116 0.092 Uiso 1 1 calc R . .
H22B H 0.7452 0.4655 0.0856 0.092 Uiso 1 1 calc R . .
H22C H 0.7661 0.4385 -0.0194 0.092 Uiso 1 1 calc R . .
C23 C 0.9071(6) 0.5808(8) 0.1323(6) 0.043(2) Uani 1 1 d . . .
H23A H 0.8915 0.5145 0.1409 0.051 Uiso 1 1 calc R . .
H23B H 0.9772 0.5882 0.1408 0.051 Uiso 1 1 calc R . .
C10 C 0.6162(5) 1.1023(5) 0.0846(4) 0.0282(16) Uani 1 1 d . . .
H10 H 0.5933 1.048 0.055 0.034 Uiso 1 1 calc R . .
C15 C 0.9941(7) 1.2292(6) -0.0826(6) 0.040(2) Uani 1 1 d . . .
H15 H 1.0621 1.2327 -0.0865 0.048 Uiso 1 1 calc R . .
C19 C 0.9446(7) 0.5417(6) -0.0615(5) 0.040(2) Uani 1 1 d . . .
H19A H 1.0138 0.553 -0.0501 0.048 Uiso 1 1 calc R . .
H19B H 0.9314 0.4761 -0.0463 0.048 Uiso 1 1 calc R . .
C2 C 0.8644(6) 1.0430(6) 0.2093(5) 0.0331(18) Uani 1 1 d . . .
H2 H 0.8249 1.0856 0.2416 0.04 Uiso 1 1 calc R . .
C11 C 0.5614(6) 1.1674(5) 0.1228(5) 0.0318(17) Uani 1 1 d . . .
H11 H 0.4933 1.1682 0.1254 0.038 Uiso 1 1 calc R . .
C12 C 0.5934(6) 1.3163(6) 0.2092(6) 0.0368(19) Uani 1 1 d . . .
H12A H 0.6121 1.3098 0.274 0.055 Uiso 1 1 calc R . .
H12B H 0.5235 1.3233 0.2049 0.055 Uiso 1 1 calc R . .
H12C H 0.6246 1.371 0.1829 0.055 Uiso 1 1 calc R . .
C8 C 0.6449(7) 0.7848(5) -0.0818(6) 0.038(2) Uani 1 1 d . . .
H8A H 0.6927 0.7393 -0.1019 0.057 Uiso 1 1 calc R . .
H8B H 0.5924 0.7872 -0.1267 0.057 Uiso 1 1 calc R . .
H8C H 0.6195 0.7668 -0.0215 0.057 Uiso 1 1 calc R . .
C18 C 0.7976(6) 1.2185(5) -0.0718(5) 0.0335(18) Uani 1 1 d . . .
H18 H 0.7296 1.217 -0.0671 0.04 Uiso 1 1 calc R . .
C4 C 1.0484(7) 0.8701(7) 0.1868(6) 0.048(2) Uani 1 1 d . . .
H4A H 1.0229 0.8077 0.1769 0.072 Uiso 1 1 calc R . .
H4B H 1.0753 0.8745 0.2491 0.072 Uiso 1 1 calc R . .
H4C H 1.0989 0.8828 0.1415 0.072 Uiso 1 1 calc R . .
C16 C 0.9379(8) 1.2899(6) -0.1334(6) 0.047(2) Uani 1 1 d . . .
H16 H 0.9673 1.3358 -0.1707 0.056 Uiso 1 1 calc R . .
C24 C 0.8553(7) 0.6369(8) 0.2047(6) 0.056(3) Uani 1 1 d . . .
H24A H 0.8753 0.6163 0.2661 0.084 Uiso 1 1 calc R . .
H24B H 0.7859 0.6284 0.1978 0.084 Uiso 1 1 calc R . .
H24C H 0.8712 0.7026 0.197 0.084 Uiso 1 1 calc R . .
C17 C 0.8400(8) 1.2833(6) -0.1295(6) 0.045(3) Uani 1 1 d . . .
H17 H 0.8011 1.3229 -0.1661 0.054 Uiso 1 1 calc R . .
Au1 Au 0.907111(18) 0.768166(16) 0.00020(2) 0.03003(8) Uani 1 1 d . . .
S1 S 0.96379(13) 0.91963(11) -0.01144(16) 0.0286(4) Uani 1 1 d . . .
P1 P 0.87487(15) 0.61514(13) 0.01560(15) 0.0336(5) Uani 1 1 d . . .
N4 N 0.6896(5) 0.8752(4) -0.0750(4) 0.0236(14) Uani 1 1 d . . .
S2 S 0.70073(17) 0.87232(17) 0.11190(14) 0.0369(5) Uani 1 1 d . . .
C5 C 0.7161(4) 0.9176(4) 0.0041(7) 0.0264(13) Uani 1 1 d . . .
N3 N 0.7543(4) 1.0016(4) -0.0191(3) 0.0231(14) Uani 1 1 d . . .
B1 B 0.7970(6) 1.0787(5) 0.0432(5) 0.0217(16) Uani 1 1 d . . .
N2 N 0.9717(4) 0.9373(4) 0.1764(4) 0.0296(14) Uani 1 1 d . . .
C7 C 0.7116(6) 0.9314(5) -0.1493(5) 0.0284(16) Uani 1 1 d . . .
H7 H 0.7006 0.9179 -0.2125 0.034 Uiso 1 1 calc R . .
C3 C 0.9292(6) 0.9857(6) 0.2472(5) 0.037(2) Uani 1 1 d . . .
H3 H 0.9433 0.9797 0.311 0.044 Uiso 1 1 calc R . .
N1 N 0.8649(4) 1.0291(4) 0.1145(4) 0.0222(12) Uani 1 1 d . . .
C1 C 0.9309(5) 0.9641(5) 0.0965(5) 0.0261(16) Uani 1 1 d . . .
C6 C 0.7508(6) 1.0076(5) -0.1155(5) 0.0284(16) Uani 1 1 d . . .
H6 H 0.7731 1.0585 -0.151 0.034 Uiso 1 1 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
S3 C9 1.700(8) . ?
C21 C22 1.534(11) . ?
C21 P1 1.813(7) . ?
N6 C9 1.354(10) . ?
N6 C11 1.383(10) . ?
N6 C12 1.469(10) . ?
N5 C9 1.352(9) . ?
N5 C10 1.382(9) . ?
N5 B1 1.568(9) . ?
C13 C14 1.386(11) . ?
C13 C18 1.426(10) . ?
C13 B1 1.620(10) . ?
C14 C15 1.393(11) . ?
C20 C19 1.486(12) . ?
C23 C24 1.512(13) . ?
C23 P1 1.821(8) . ?
C10 C11 1.332(10) . ?
C15 C16 1.387(14) . ?
C19 P1 1.825(8) . ?
C2 C3 1.342(12) . ?
C2 N1 1.391(8) . ?
C8 N4 1.451(10) . ?
C18 C17 1.388(12) . ?
C4 N2 1.452(10) . ?
C16 C17 1.369(16) . ?
Au1 P1 2.2682(19) . ?
Au1 S1 2.3335(17) . ?
S1 C1 1.755(7) . ?
N4 C5 1.353(11) . ?
N4 C7 1.386(9) . ?
S2 C5 1.710(10) . ?
C5 N3 1.368(8) . ?
N3 C6 1.402(8) . ?
N3 B1 1.553(9) . ?
B1 N1 1.573(9) . ?
N2 C1 1.348(9) . ?
N2 C3 1.378(10) . ?
C7 C6 1.324(10) . ?
N1 C1 1.340(9) . ?
