#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:53:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178922 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/51/4115115.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_4115115
loop_
_publ_author_name
'Young-A Lee'
'James E. McGarrah'
'Rene J. Lachicotte'
'Richard Eisenberg'
_publ_section_title
;
 Multiple Emissions and Brilliant White Luminescence from Gold(I)
 O,O'-Di(alkyl)dithiophosphate Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10662
_journal_page_last               10663
_journal_paper_doi               10.1021/ja0267876
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C4 H12 Au2 O4 P2 S4'
_chemical_formula_weight         708.25
_chemical_name_common            Au2{S2P(OMe)2}2
_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                105.365(2)
_cell_angle_beta                 97.975(2)
_cell_angle_gamma                103.545(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9799(10)
_cell_length_b                   9.5144(13)
_cell_length_c                   12.3951(18)
_cell_measurement_temperature    193(2)
_cell_volume                     753.74(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3457
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    20.201
_exptl_crystal_density_diffrn    3.121
_exptl_crystal_F_000             640
_refine_diff_density_max         4.008
_refine_diff_density_min         -3.169
_refine_diff_density_rms         0.479
_refine_ls_extinction_coef       0.0025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1139P)²+15.2642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                2078
_reflns_number_total             2162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0267876_s2_1.cif
_cod_data_source_block           sad
_cod_database_code               4115115
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
Au1 Au 0.50554(11) 0.51528(7) 0.63119(5) 0.0231(4) Uani 1 1 d .
Au2 Au 0.45157(12) 0.51193(8) 0.87415(6) 0.0290(4) Uani 1 1 d .
S1 S 0.2624(8) 0.6424(5) 0.6401(4) 0.0281(11) Uani 1 1 d .
S2 S 0.7430(8) 0.3859(6) 0.6433(4) 0.0287(11) Uani 1 1 d .
S3 S 0.6024(9) 0.7721(6) 0.9303(4) 0.0396(13) Uani 1 1 d .
S4 S 0.2812(10) 0.2579(6) 0.8003(4) 0.0413(14) Uani 1 1 d .
P1 P 0.3108(8) 0.7461(5) 0.5204(4) 0.0242(11) Uani 1 1 d .
P2 P 0.1863(8) 0.2096(6) 0.9361(4) 0.0272(11) Uani 1 1 d .
O1 O 0.526(2) 0.8573(14) 0.5486(11) 0.030(3) Uani 1 1 d .
O2 O 0.1686(19) 0.8552(14) 0.5268(11) 0.027(3) Uani 1 1 d .
O3 O 0.044(2) 0.3023(17) 0.9876(12) 0.043(4) Uani 1 1 d .
O4 O 0.047(2) 0.0408(16) 0.8888(11) 0.031(3) Uani 1 1 d .
C1 C 0.609(4) 0.973(2) 0.6630(17) 0.042(5) Uani 1 1 d .
H1A H 0.7457 1.0324 0.6653 0.062 Uiso 1 1 calc R
H1B H 0.6146 0.9216 0.7219 0.062 Uiso 1 1 calc R
H1C H 0.5229 1.0403 0.6774 0.062 Uiso 1 1 calc R
C2 C -0.043(4) 0.799(3) 0.505(2) 0.048(6) Uani 1 1 d .
H2A H -0.1023 0.8844 0.5130 0.071 Uiso 1 1 calc R
H2B H -0.0814 0.7460 0.5597 0.071 Uiso 1 1 calc R
H2C H -0.0927 0.7289 0.4269 0.071 Uiso 1 1 calc R
C3 C -0.140(3) 0.300(3) 0.916(2) 0.058(8) Uani 1 1 d .
H3A H -0.2086 0.3650 0.9625 0.087 Uiso 1 1 calc R
H3B H -0.2286 0.1961 0.8853 0.087 Uiso 1 1 calc R
H3C H -0.1075 0.3390 0.8533 0.087 Uiso 1 1 calc R
C4 C 0.116(4) -0.084(3) 0.835(2) 0.052(7) Uani 1 1 d .
H4A H 0.0046 -0.1783 0.8127 0.079 Uiso 1 1 calc R
H4B H 0.2266 -0.0918 0.8893 0.079 Uiso 1 1 calc R
H4C H 0.1630 -0.0688 0.7675 0.079 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'
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'
Au Au -2.0133 8.8022 '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
S2 Au1 S1 173.16(16) . .
S2 Au1 Au2 89.43(12) . .
S1 Au1 Au2 83.74(11) . .
S2 Au1 Au1 93.69(12) . 2_666
S1 Au1 Au1 93.03(11) . 2_666
Au2 Au1 Au1 171.39(4) . 2_666
S4 Au2 S3 173.34(19) . .
S4 Au2 Au1 89.31(12) . .
S3 Au2 Au1 85.80(13) . .
S4 Au2 Au2 91.96(13) . 2_667
S3 Au2 Au2 94.19(13) . 2_667
Au1 Au2 Au2 159.66(5) . 2_667
P1 S1 Au1 100.5(2) . .
P1 S2 Au1 100.7(2) 2_666 .
P2 S3 Au2 99.1(3) 2_667 .
P2 S4 Au2 102.6(3) . .
O1 P1 O2 103.3(7) . .
O1 P1 S1 113.0(6) . .
O2 P1 S1 106.2(5) . .
O1 P1 S2 107.5(6) . 2_666
O2 P1 S2 107.9(5) . 2_666
S1 P1 S2 117.7(3) . 2_666
O3 P2 O4 103.6(8) . .
O3 P2 S3 105.5(6) . 2_667
O4 P2 S3 108.8(6) . 2_667
O3 P2 S4 115.0(7) . .
O4 P2 S4 105.8(5) . .
S3 P2 S4 117.3(4) 2_667 .
C1 O1 P1 120.8(13) . .
C2 O2 P1 122.2(12) . .
C3 O3 P2 120.7(14) . .
C4 O4 P2 123.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S2 2.296(5) .
Au1 S1 2.302(5) .
Au1 Au2 3.0940(10) .
Au1 Au1 3.1758(13) 2_666
Au2 S4 2.296(5) .
Au2 S3 2.320(6) .
Au2 Au2 3.1786(14) 2_667
S1 P1 2.012(6) .
S2 P1 2.013(6) 2_666
S3 P2 2.000(7) 2_667
S4 P2 2.015(7) .
P1 O1 1.552(14) .
P1 O2 1.590(14) .
P1 S2 2.013(6) 2_666
P2 O3 1.568(17) .
P2 O4 1.576(15) .
P2 S3 2.000(7) 2_667
O1 C1 1.48(2) .
O2 C2 1.41(3) .
O3 C3 1.45(3) .
O4 C4 1.42(3) .
