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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/8/10/07/8100710.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_8100710
loop_
_publ_author_name
'Smyth, D. R.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of bis(benzamide-2-thiolato)(μ₂-bis(diphenylphosphino)
ethane)digold(I), C₄₀H₃₆Au₂N₂O₂P₂S₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              361
_journal_page_last               362
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C40 H36 Au2 N2 O2 P2 S2 '
_chemical_formula_structural     'C40 H36 Au2 N2 O2 P2 S2'
_chemical_formula_sum            'C40 H36 Au2 N2 O2 P2 S2'
_chemical_formula_weight         1096.74
_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                107.54(2)
_cell_angle_beta                 113.578(18)
_cell_angle_gamma                84.84(2)
_cell_formula_units_Z            1
_cell_length_a                   10.673(2)
_cell_length_b                   11.078(2)
_cell_length_c                   9.066(2)
_cell_measurement_temperature    173.2
_cell_volume                     936.2(4)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.945
_cod_original_formula_sum        'C40 H36 Au2 N2 O2 P2 S2 '
_cod_database_code               8100710
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 0.206033(19) 0.467821(17) 0.14226(2) 0.02370(6) Uani 1 2 d . . .
S2 S 0.03204(13) 0.31580(12) -0.02712(15) 0.0298(3) Uani 1 2 d . . .
P1 P 0.38772(12) 0.60136(11) 0.31062(15) 0.0213(2) Uani 1 2 d . . .
O1 O 0.0860(5) 0.3488(4) 0.5103(5) 0.0505(12) Uani 1 2 d . . .
N1 N -0.0361(5) 0.4131(4) 0.2833(6) 0.0421(12) Uani 1 2 d . . .
H1a H -0.0679 0.4773 0.3416 0.051 Uiso 1 2 calc R . .
H1b H -0.0607 0.4006 0.1747 0.051 Uiso 1 2 calc R . .
C1 C 0.0961(5) 0.2205(5) 0.2543(6) 0.0288(11) Uani 1 2 d . . .
C2 C 0.0918(5) 0.2046(5) 0.0927(6) 0.0288(11) Uani 1 2 d . . .
C3 C 0.1401(5) 0.0916(5) 0.0143(7) 0.0354(12) Uani 1 2 d . . .
H3 H 0.1390 0.0804 -0.0943 0.042 Uiso 1 2 calc R . .
C4 C 0.1885(6) -0.0025(5) 0.0896(8) 0.0421(14) Uani 1 2 d . . .
H4 H 0.2188 -0.0788 0.0332 0.050 Uiso 1 2 calc R . .
C5 C 0.1928(6) 0.0150(5) 0.2511(8) 0.0402(13) Uani 1 2 d . . .
H5 H 0.2276 -0.0488 0.3060 0.048 Uiso 1 2 calc R . .
C6 C 0.1469(5) 0.1245(5) 0.3297(7) 0.0362(12) Uani 1 2 d . . .
H6 H 0.1498 0.1352 0.4390 0.043 Uiso 1 2 calc R . .
C7 C 0.0480(5) 0.3359(5) 0.3582(6) 0.0309(11) Uani 1 2 d . . .
C11 C 0.4619(5) 0.6556(4) 0.1937(6) 0.0243(10) Uani 1 2 d . . .
C12 C 0.3746(5) 0.6839(5) 0.0480(6) 0.0325(11) Uani 1 2 d . . .
H12 H 0.2785 0.6749 0.0129 0.039 Uiso 1 2 calc R . .
C13 C 0.4270(7) 0.7254(5) -0.0473(7) 0.0438(14) Uani 1 2 d . . .
H13 H 0.3667 0.7449 -0.1468 0.053 Uiso 1 2 calc R . .
C14 C 0.5659(6) 0.7381(5) 0.0030(7) 0.0384(13) Uani 1 2 d . . .
H14 H 0.6017 0.7677 -0.0610 0.046 Uiso 1 2 calc R . .
C15 C 0.6533(6) 0.7083(5) 0.1454(7) 0.0355(12) Uani 1 2 d . . .
H15 H 0.7493 0.7154 0.1781 0.043 Uiso 1 2 calc R . .
C16 C 0.6027(5) 0.6683(5) 0.2409(6) 0.0294(11) Uani 1 2 d . . .
H16 H 0.6642 0.6490 0.3401 0.035 Uiso 1 2 calc R . .
C21 C 0.3530(5) 0.7406(4) 0.4554(5) 0.0233(9) Uani 1 2 d . . .
C22 C 0.2273(5) 0.7494(5) 0.4698(6) 0.0298(11) Uani 1 2 d . . .
H22 H 0.1595 0.6834 0.4036 0.036 Uiso 1 2 calc R . .
C23 C 0.2019(6) 0.8547(5) 0.5807(7) 0.0385(13) Uani 1 2 d . . .
H23 H 0.1165 0.8607 0.5917 0.046 Uiso 1 2 calc R . .
C24 C 0.2988(6) 0.9507(5) 0.6752(7) 0.0401(13) Uani 1 2 d . . .
H24 H 0.2796 1.0233 0.7501 0.048 Uiso 1 2 calc R . .
C25 C 0.4242(6) 0.9432(5) 0.6629(7) 0.0407(13) Uani 1 2 d . . .
H25 H 0.4915 1.0096 0.7304 0.049 Uiso 1 2 calc R . .
C26 C 0.4516(5) 0.8382(5) 0.5516(6) 0.0331(11) Uani 1 2 d . . .
H26 H 0.5371 0.8330 0.5410 0.040 Uiso 1 2 calc R . .
C31 C 0.5265(5) 0.5275(4) 0.4484(6) 0.0249(10) Uani 1 2 d . . .
H31a H 0.5638 0.4589 0.3799 0.030 Uiso 1 2 calc R . .
H31b H 0.6011 0.5912 0.5257 0.030 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 2.2507(14) . ?
Au S2 2.3163(14) . ?
S2 C2 1.794(5) . ?
P1 C11 1.803(5) . ?
P1 C21 1.818(5) . ?
P1 C31 1.828(4) . ?
O1 C7 1.238(6) . ?
N1 C7 1.312(6) . ?
C1 C6 1.390(7) . ?
C1 C2 1.404(7) . ?
C1 C7 1.526(7) . ?
C2 C3 1.406(7) . ?
C3 C4 1.368(8) . ?
C4 C5 1.400(9) . ?
C5 C6 1.367(7) . ?
C11 C12 1.387(6) . ?
C11 C16 1.396(7) . ?
C12 C13 1.394(8) . ?
C13 C14 1.372(9) . ?
C14 C15 1.373(8) . ?
C15 C16 1.374(7) . ?
C21 C22 1.391(7) . ?
C21 C26 1.393(7) . ?
C22 C23 1.379(7) . ?
C23 C24 1.370(8) . ?
C24 C25 1.380(8) . ?
C25 C26 1.387(7) . ?
C31 C31 1.548(9) 2_666 ?
