#------------------------------------------------------------------------------
#$Date: 2015-05-08 18:28:47 +0300 (Fri, 08 May 2015) $
#$Revision: 135749 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220179.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_7220179
loop_
_publ_author_name
'Yeo, Chien Ing'
'Khoo, C.-H.'
'Chu, C.-W.'
'Chen, B.-J.'
'Chu, P.L.'
'Sim, J.-H.'
'Cheah, Y.-K.'
'Ahmad, Jimmy'
'Halim, Nadiah'
'Seng, Hoi-Ling'
'Ng, Soon'
'Otero-de-la-Roza, Alberto'
'Tiekink, Edward R. T.'
_publ_section_title
;
 The importance of Au…pi(aryl) interactions in the formation of
 spherical aggregates in binuclear phosphanegold(I) complexes of a bipodal
 thiocarbamate dianion: A combined crystallographic and computational
 study, and anti-microbial activity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05604G
_journal_year                    2015
_chemical_formula_moiety         'C22 H40 Au2 N2 O2 P2 S2'
_chemical_formula_sum            'C22 H40 Au2 N2 O2 P2 S2'
_chemical_formula_weight         884.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-12-29 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.244(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8843(6)
_cell_length_b                   11.6056(7)
_cell_length_c                   17.7118(10)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3118
_cell_measurement_theta_min      2.8925
_cell_volume                     1411.23(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15284
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    10.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+3.1030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2955
_reflns_number_total             3218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra05604g2.cif
_cod_data_source_block           1
_cod_database_code               7220179
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.176
_shelx_estimated_absorpt_t_max   0.415
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au Au 0.27921(2) 1.01446(2) 0.15650(2) 0.01345(7) Uani 1 1 d . .
S1 S 0.10142(15) 1.18002(9) 0.12753(6) 0.0155(2) Uani 1 1 d . .
P1 P 0.42610(16) 0.84909(9) 0.19798(6) 0.0143(2) Uani 1 1 d . .
N1 N 0.3455(5) 1.2220(3) 0.01272(19) 0.0160(7) Uani 1 1 d . .
O1 O 0.1491(4) 1.3633(2) 0.05126(16) 0.0176(6) Uani 1 1 d . .
C1 C 0.2182(6) 1.2525(3) 0.0561(2) 0.0135(8) Uani 1 1 d . .
C2 C 0.2331(7) 1.4325(4) -0.0056(2) 0.0208(9) Uani 1 1 d . .
H2A H 0.3737 1.4398 0.0067 0.031 Uiso 1 1 calc R U
H2B H 0.1732 1.5091 -0.0070 0.031 Uiso 1 1 calc R U
H2C H 0.2096 1.3954 -0.0552 0.031 Uiso 1 1 calc R U
C3 C 0.4181(6) 1.1090(4) 0.0097(2) 0.0145(8) Uani 1 1 d . .
C4 C 0.3039(7) 1.0185(4) -0.0209(2) 0.0161(9) Uani 1 1 d . .
H4 H 0.1698 1.0310 -0.0352 0.019 Uiso 1 1 calc R U
C5 C 0.6145(6) 1.0896(3) 0.0304(2) 0.0152(8) Uani 1 1 d . .
H5 H 0.6933 1.1506 0.0512 0.018 Uiso 1 1 calc R U
C11 C 0.3583(7) 0.8059(4) 0.2914(2) 0.0184(9) Uani 1 1 d . .
H11A H 0.2278 0.7698 0.2858 0.022 Uiso 1 1 calc R U
H11B H 0.4515 0.7466 0.3116 0.022 Uiso 1 1 calc R U
C12 C 0.3535(7) 0.9029(4) 0.3494(2) 0.0243(10) Uani 1 1 d . .
H12A H 0.4853 0.9336 0.3602 0.036 Uiso 1 1 calc R U
H12B H 0.3049 0.8730 0.3962 0.036 Uiso 1 1 calc R U
H12C H 0.2673 0.9645 0.3291 0.036 Uiso 1 1 calc R U
C21 C 0.3647(7) 0.7231(4) 0.1405(2) 0.0218(9) Uani 1 1 d . .
H21A H 0.4271 0.7299 0.0921 0.026 Uiso 1 1 calc R U
H21B H 0.4186 0.6538 0.1671 0.026 Uiso 1 1 calc R U
C22 C 0.1462(8) 0.7068(5) 0.1234(3) 0.0342(12) Uani 1 1 d . .
H22A H 0.0814 0.7078 0.1709 0.051 Uiso 1 1 calc R U
H22B H 0.1218 0.6327 0.0979 0.051 Uiso 1 1 calc R U
H22C H 0.0948 0.7693 0.0906 0.051 Uiso 1 1 calc R U
C31 C 0.6912(6) 0.8503(4) 0.2016(2) 0.0186(9) Uani 1 1 d . .
H31A H 0.7401 0.7793 0.2275 0.022 Uiso 1 1 calc R U
H31B H 0.7314 0.8476 0.1491 0.022 Uiso 1 1 calc R U
C32 C 0.7894(7) 0.9534(4) 0.2415(3) 0.0283(10) Uani 1 1 d . .
H32A H 0.7246 1.0244 0.2233 0.043 Uiso 1 1 calc R U
H32B H 0.9268 0.9559 0.2305 0.043 Uiso 1 1 calc R U
H32C H 0.7799 0.9464 0.2962 0.043 Uiso 1 1 calc R U
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
P1 Au S1 172.13(4) .
C1 S1 Au 107.07(14) .
C21 P1 C31 102.6(2) .
C21 P1 C11 102.9(2) .
C31 P1 C11 107.1(2) .
C21 P1 Au 114.88(16) .
C31 P1 Au 115.26(14) .
C11 P1 Au 112.89(14) .
C1 N1 C3 123.5(4) .
C1 O1 C2 114.2(3) .
N1 C1 O1 118.7(4) .
N1 C1 S1 132.8(3) .
O1 C1 S1 108.5(3) .
O1 C2 H2A 109.5 .
O1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
O1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C5 C3 C4 119.2(4) .
C5 C3 N1 118.9(4) .
C4 C3 N1 121.6(4) .
C5 C4 C3 120.3(4) 3_675
C5 C4 H4 119.8 3_675
C3 C4 H4 119.8 .
C4 C5 C3 120.5(4) 3_675
C4 C5 H5 119.7 3_675
C3 C5 H5 119.7 .
C12 C11 P1 115.4(3) .
C12 C11 H11A 108.4 .
P1 C11 H11A 108.4 .
C12 C11 H11B 108.4 .
P1 C11 H11B 108.4 .
H11A C11 H11B 107.5 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C22 C21 P1 113.4(3) .
C22 C21 H21A 108.9 .
P1 C21 H21A 108.9 .
C22 C21 H21B 108.9 .
P1 C21 H21B 108.9 .
H21A C21 H21B 107.7 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C32 C31 P1 115.6(3) .
C32 C31 H31A 108.4 .
P1 C31 H31A 108.4 .
C32 C31 H31B 108.4 .
P1 C31 H31B 108.4 .
H31A C31 H31B 107.4 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au P1 2.2663(10) .
Au S1 2.3152(10) .
S1 C1 1.762(4) .
P1 C21 1.814(4) .
P1 C31 1.822(4) .
P1 C11 1.822(4) .
N1 C1 1.258(5) .
N1 C3 1.405(5) .
O1 C1 1.372(5) .
O1 C2 1.442(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C5 1.393(6) .
C3 C4 1.397(6) .
C4 C5 1.390(6) 3_675
C4 H4 0.9500 .
C5 C4 1.390(6) 3_675
C5 H5 0.9500 .
C11 C12 1.526(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C21 C22 1.524(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C31 C32 1.522(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C3 N1 C1 O1 -176.2(4) .
C3 N1 C1 S1 4.5(7) .
C2 O1 C1 N1 0.7(5) .
C2 O1 C1 S1 -179.9(3) .
Au S1 C1 N1 14.8(5) .
Au S1 C1 O1 -164.6(2) .
C1 N1 C3 C5 -116.4(5) .
C1 N1 C3 C4 70.4(6) .
C5 C3 C4 C5 0.1(6) 3_675
N1 C3 C4 C5 173.2(4) 3_675
C4 C3 C5 C4 -0.1(7) 3_675
N1 C3 C5 C4 -173.4(4) 3_675
C21 P1 C11 C12 -167.9(4) .
C31 P1 C11 C12 84.4(4) .
Au P1 C11 C12 -43.4(4) .
C31 P1 C21 C22 -175.7(3) .
C11 P1 C21 C22 73.2(4) .
Au P1 C21 C22 -49.9(4) .
C21 P1 C31 C32 175.3(3) .
C11 P1 C31 C32 -76.8(4) .
Au P1 C31 C32 49.7(4) .
