Electronic and steric control over Au⋯Au, C‒H⋯O and C‒H⋯π interactions in the crystal structures of mononuclear triarylphosphinegold(i) carbonimidothioates: R3PAu[SC(OMe)=NR′] for R = Ph, o-tol, m-tol or p-tol, and R′ = Ph, o-tol, m-tol, p-tol or C6H4NO2-4
Kuan, Fong Sheen; Yei Ho, Soo; Tadbuppa, Primjira P.; Tiekink, Edward R. T.; CrystEngComm 10 (2008) 548–; doi:10.1039/b717198f

data_7201856
_publ_section_title
;
 Electronic and steric control over Au&#x22EF;Au, C--H&#x22EF;O and
 C--H&#x22EF;\p interactions in the crystal structures of mononuclear
 triarylphosphinegold(i) carbonimidothioates: R3PAu[SC(OMe)=NR&#x2032;]
 for R&#x2009;=&#x2009;Ph, o-tol, m-tol or p-tol, and
 R&#x2032;&#x2009;=&#x2009;Ph, o-tol, m-tol, p-tol or C6H4NO2-4
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              548
_journal_paper_doi               10.1039/b717198f
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C27 H25 Au N O P S, 0.25(C H4 O)'
_chemical_formula_sum            'C27.25 H26 Au N O1.25 P S'
_chemical_formula_weight         647.49
_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                117.394(2)
_cell_angle_beta                 98.515(2)
_cell_angle_gamma                101.882(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1340(6)
_cell_length_b                   13.8225(11)
_cell_length_c                   13.8274(11)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.7
_cell_volume                     1296.92(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10940
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.834
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             633
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.19
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                6298
_reflns_number_total             7427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b717198f.txt
_cod_data_source_block           Ph3PAu(SC(OMe)=NC6H4Me-2).0.25MeOH
_cod_original_cell_volume        1296.92(17)
_cod_database_code               7201856