#------------------------------------------------------------------------------
#$Date: 2015-05-08 18:28:47 +0300 (Fri, 08 May 2015) $
#$Revision: 135749 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220180.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_7220180
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         'C46 H40 Au2 N2 O2 P2 S2'
_chemical_formula_sum            'C46 H40 Au2 N2 O2 P2 S2'
_chemical_formula_weight         1172.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                107.851(4)
_cell_angle_beta                 100.439(4)
_cell_angle_gamma                100.556(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9980(4)
_cell_length_b                   9.0501(4)
_cell_length_c                   14.2542(6)
_cell_measurement_reflns_used    6592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1920
_cell_measurement_theta_min      3.8630
_cell_volume                     1050.66(9)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12872
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.946
_exptl_absorpt_coefficient_mu    7.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0240
_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)+(0.0081P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4433
_reflns_number_total             4751
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5ra05604g2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1050.66(8)
_cod_database_code               7220180
_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   0.222
_shelx_estimated_absorpt_t_max   0.327
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au Au 0.51429(2) 0.46904(2) 0.22754(2) 0.01144(5) Uani 1 1 d . .
S1 S 0.29284(10) 0.25876(11) 0.16672(6) 0.01492(19) Uani 1 1 d . .
P1 P 0.72064(10) 0.68031(11) 0.31968(6) 0.01095(19) Uani 1 1 d . .
O1 O 0.2032(3) -0.0056(3) 0.01827(18) 0.0198(6) Uani 1 1 d . .
N1 N 0.3473(3) 0.1859(4) -0.0252(2) 0.0167(7) Uani 1 1 d . .
C1 C 0.2886(4) 0.1463(4) 0.0408(3) 0.0147(8) Uani 1 1 d . .
C2 C 0.1665(5) -0.1083(5) -0.0871(3) 0.0301(10) Uani 1 1 d . .
H2A H 0.1117 -0.0588 -0.1301 0.045 Uiso 1 1 calc R U
H2B H 0.0996 -0.2128 -0.0963 0.045 Uiso 1 1 calc R U
H2C H 0.2634 -0.1232 -0.1064 0.045 Uiso 1 1 calc R U
C3 C 0.4244(4) 0.3446(4) -0.0082(2) 0.0154(8) Uani 1 1 d . .
C4 C 0.3411(4) 0.4610(5) -0.0075(3) 0.0170(8) Uani 1 1 d . .
H4 H 0.2319 0.4347 -0.0130 0.020 Uiso 1 1 calc R U
C5 C 0.5839(4) 0.3858(5) -0.0011(3) 0.0179(8) Uani 1 1 d . .
H5 H 0.6420 0.3078 -0.0021 0.022 Uiso 1 1 calc R U
C11 C 0.8858(4) 0.7081(4) 0.2647(2) 0.0121(7) Uani 1 1 d . .
C12 C 0.9330(4) 0.5736(4) 0.2157(3) 0.0153(8) Uani 1 1 d . .
H12 H 0.8751 0.4700 0.2085 0.018 Uiso 1 1 calc R U
C13 C 1.0626(4) 0.5885(5) 0.1775(3) 0.0228(9) Uani 1 1 d . .
H13 H 1.0950 0.4959 0.1450 0.027 Uiso 1 1 calc R U
C14 C 1.1458(4) 0.7397(5) 0.1867(3) 0.0288(10) Uani 1 1 d . .
H14 H 1.2355 0.7506 0.1605 0.035 Uiso 1 1 calc R U
C15 C 1.0987(4) 0.8733(5) 0.2336(3) 0.0302(10) Uani 1 1 d . .
H15 H 1.1553 0.9764 0.2389 0.036 Uiso 1 1 calc R U
C16 C 0.9694(4) 0.8591(5) 0.2731(3) 0.0218(9) Uani 1 1 d . .
H16 H 0.9377 0.9520 0.3059 0.026 Uiso 1 1 calc R U
C21 C 0.8011(4) 0.6648(4) 0.4412(2) 0.0128(7) Uani 1 1 d . .
C22 C 0.9599(4) 0.7215(4) 0.4900(3) 0.0180(8) Uani 1 1 d . .
H22 H 1.0304 0.7661 0.4577 0.022 Uiso 1 1 calc R U
C23 C 1.0163(4) 0.7136(5) 0.5847(3) 0.0196(8) Uani 1 1 d . .
H23 H 1.1249 0.7522 0.6171 0.023 Uiso 1 1 calc R U
C24 C 0.9148(4) 0.6499(4) 0.6319(3) 0.0183(8) Uani 1 1 d . .
H24 H 0.9532 0.6464 0.6976 0.022 Uiso 1 1 calc R U
C25 C 0.7578(4) 0.5912(5) 0.5845(3) 0.0238(9) Uani 1 1 d . .
H25 H 0.6884 0.5456 0.6170 0.029 Uiso 1 1 calc R U
C26 C 0.7007(4) 0.5986(5) 0.4893(3) 0.0197(8) Uani 1 1 d . .
H26 H 0.5922 0.5580 0.4568 0.024 Uiso 1 1 calc R U
C31 C 0.6653(4) 0.8686(4) 0.3502(3) 0.0136(7) Uani 1 1 d . .
C32 C 0.6871(4) 0.9731(4) 0.4494(3) 0.0173(8) Uani 1 1 d . .
H32 H 0.7378 0.9499 0.5057 0.021 Uiso 1 1 calc R U
C33 C 0.6344(4) 1.1109(5) 0.4653(3) 0.0260(9) Uani 1 1 d . .
H33 H 0.6486 1.1816 0.5329 0.031 Uiso 1 1 calc R U
C34 C 0.5620(4) 1.1467(5) 0.3848(3) 0.0290(10) Uani 1 1 d . .
H34 H 0.5262 1.2417 0.3968 0.035 Uiso 1 1 calc R U
C35 C 0.5411(4) 1.0441(5) 0.2860(3) 0.0281(10) Uani 1 1 d . .
H35 H 0.4920 1.0696 0.2303 0.034 Uiso 1 1 calc R U
C36 C 0.5911(4) 0.9057(5) 0.2682(3) 0.0240(9) Uani 1 1 d . .
H36 H 0.5753 0.8352 0.2003 0.029 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 167.79(3) .
C1 S1 Au 107.37(12) .
C31 P1 C21 105.44(16) .
C31 P1 C11 106.00(16) .
C21 P1 C11 104.84(15) .
C31 P1 Au 111.99(11) .
C21 P1 Au 110.50(12) .
C11 P1 Au 117.19(12) .
C1 O1 C2 115.7(3) .
C1 N1 C3 122.3(3) .
N1 C1 O1 120.6(3) .
N1 C1 S1 131.3(3) .
O1 C1 S1 108.1(2) .
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 118.6(3) .
C5 C3 N1 120.3(3) .
C4 C3 N1 120.9(3) .
C5 C4 C3 120.7(3) 2_665
C5 C4 H4 119.7 2_665
C3 C4 H4 119.7 .
C4 C5 C3 120.8(3) 2_665
C4 C5 H5 119.6 2_665
C3 C5 H5 119.6 .
C12 C11 C16 119.2(3) .
C12 C11 P1 118.3(3) .
C16 C11 P1 122.4(3) .
C13 C12 C11 120.7(3) .
C13 C12 H12 119.6 .
C11 C12 H12 119.6 .
C12 C13 C14 119.7(4) .
C12 C13 H13 120.2 .
C14 C13 H13 120.2 .
C15 C14 C13 120.1(3) .
C15 C14 H14 120.0 .
C13 C14 H14 120.0 .
C14 C15 C16 120.4(4) .
C14 C15 H15 119.8 .
C16 C15 H15 119.8 .
C15 C16 C11 119.8(4) .
C15 C16 H16 120.1 .
C11 C16 H16 120.1 .
C26 C21 C22 118.5(3) .
C26 C21 P1 118.9(2) .
C22 C21 P1 122.5(3) .
C23 C22 C21 120.9(3) .
C23 C22 H22 119.5 .
C21 C22 H22 119.6 .
C24 C23 C22 119.8(3) .
C24 C23 H23 120.1 .
C22 C23 H23 120.1 .
C23 C24 C25 120.3(3) .
C23 C24 H24 119.8 .
C25 C24 H24 119.8 .
C24 C25 C26 120.1(3) .
C24 C25 H25 120.0 .
C26 C25 H25 120.0 .
C21 C26 C25 120.4(3) .
C21 C26 H26 119.8 .
C25 C26 H26 119.8 .
C32 C31 C36 119.3(3) .
C32 C31 P1 123.7(3) .
C36 C31 P1 116.9(3) .
C33 C32 C31 119.6(3) .
C33 C32 H32 120.2 .
C31 C32 H32 120.2 .
C34 C33 C32 120.9(4) .
C34 C33 H33 119.5 .
C32 C33 H33 119.5 .
C33 C34 C35 119.8(4) .
C33 C34 H34 120.1 .
C35 C34 H34 120.1 .
C36 C35 C34 120.4(4) .
C36 C35 H35 119.8 .
C34 C35 H35 119.8 .
C35 C36 C31 120.0(4) .
C35 C36 H36 120.0 .
C31 C36 H36 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au P1 2.2593(9) .
Au S1 2.3058(9) .
S1 C1 1.761(3) .
P1 C31 1.809(4) .
P1 C21 1.809(3) .
P1 C11 1.814(3) .
O1 C1 1.356(4) .
O1 C2 1.443(4) .
N1 C1 1.268(4) .
N1 C3 1.401(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C5 1.392(5) .
C3 C4 1.400(5) .
C4 C5 1.384(5) 2_665
C4 H4 0.9500 .
C5 C4 1.384(5) 2_665
C5 H5 0.9500 .
C11 C12 1.388(5) .
C11 C16 1.392(5) .
C12 C13 1.376(5) .
C12 H12 0.9500 .
C13 C14 1.389(5) .
C13 H13 0.9500 .
C14 C15 1.373(5) .
C14 H14 0.9500 .
C15 C16 1.384(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C26 1.388(5) .
C21 C22 1.393(4) .
C22 C23 1.382(4) .
C22 H22 0.9500 .
C23 C24 1.374(5) .
C23 H23 0.9500 .
C24 C25 1.376(5) .
C24 H24 0.9500 .
C25 C26 1.388(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.395(5) .
C31 C36 1.402(5) .
C32 C33 1.383(5) .
C32 H32 0.9500 .
C33 C34 1.371(5) .
C33 H33 0.9500 .
C34 C35 1.386(6) .
C34 H34 0.9500 .
C35 C36 1.374(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
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 174.2(3) .
C3 N1 C1 S1 -4.6(5) .
C2 O1 C1 N1 -8.4(5) .
C2 O1 C1 S1 170.6(2) .
Au S1 C1 N1 -25.7(4) .
Au S1 C1 O1 155.37(19) .
C1 N1 C3 C5 113.9(4) .
C1 N1 C3 C4 -72.2(4) .
C5 C3 C4 C5 -0.6(5) 2_665
N1 C3 C4 C5 -174.7(3) 2_665
C4 C3 C5 C4 0.6(5) 2_665
N1 C3 C5 C4 174.7(3) 2_665
C31 P1 C11 C12 -167.4(3) .
C21 P1 C11 C12 81.4(3) .
Au P1 C11 C12 -41.5(3) .
C31 P1 C11 C16 14.9(3) .
C21 P1 C11 C16 -96.4(3) .
Au P1 C11 C16 140.7(3) .
C16 C11 C12 C13 1.3(5) .
P1 C11 C12 C13 -176.5(3) .
C11 C12 C13 C14 -1.0(5) .
C12 C13 C14 C15 -0.1(6) .
C13 C14 C15 C16 0.8(6) .
C14 C15 C16 C11 -0.4(6) .
C12 C11 C16 C15 -0.6(5) .
P1 C11 C16 C15 177.1(3) .
C31 P1 C21 C26 86.4(3) .
C11 P1 C21 C26 -161.9(3) .
Au P1 C21 C26 -34.8(3) .
C31 P1 C21 C22 -91.5(3) .
C11 P1 C21 C22 20.1(3) .
Au P1 C21 C22 147.3(3) .
C26 C21 C22 C23 -0.7(5) .
P1 C21 C22 C23 177.3(3) .
C21 C22 C23 C24 -0.3(6) .
C22 C23 C24 C25 1.2(6) .
C23 C24 C25 C26 -1.1(6) .
C22 C21 C26 C25 0.8(6) .
P1 C21 C26 C25 -177.2(3) .
C24 C25 C26 C21 0.0(6) .
C21 P1 C31 C32 0.8(3) .
C11 P1 C31 C32 -110.0(3) .
Au P1 C31 C32 121.0(3) .
C21 P1 C31 C36 -176.6(3) .
C11 P1 C31 C36 72.5(3) .
Au P1 C31 C36 -56.4(3) .
C36 C31 C32 C33 0.4(5) .
P1 C31 C32 C33 -177.0(3) .
C31 C32 C33 C34 -0.5(5) .
C32 C33 C34 C35 -0.1(6) .
C33 C34 C35 C36 0.7(6) .
C34 C35 C36 C31 -0.8(6) .
C32 C31 C36 C35 0.2(5) .
P1 C31 C36 C35 177.8(3) .
