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
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.; RSC Adv.  (2015) –; doi:10.1039/C5RA05604G

data_7220180
_publ_section_title
;
 The importance of Au&#x2026;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       '\w 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/[\s^2^(Fo^2^)+(0.0081P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(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_estimated_absorpt_t_min   0.222
_shelx_estimated_absorpt_t_max   0.327
_shelx_res_checksum              44917