Synthesis, characterization, and biological activities of 2-phenylpyridine gold(iii) complexes with thiolate ligandsElectronic supplementary information (ESI) available: ESMS data. See http://www.rsc.org/suppdata/dt/b3/b307610e/
Fan, Daming; Yang, Chang-Tong; Ranford, John D.; Vittal, Jagadese J.; Foo Lee, Peng; Dalton Transactions  (2003) 3376–; doi:10.1039/b307610e

data_7013419
_publ_section_title
;
 Synthesis, characterization, and biological activities of
 2-phenylpyridine gold(iii) complexes with thiolate ligandsElectronic
 supplementary information (ESI) available: ESMS data. See
 http://www.rsc.org/suppdata/dt/b3/b307610e/
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3376
_journal_paper_doi               10.1039/b307610e
_journal_year                    2003
_chemical_formula_sum            'C13 H8 Au N3 S2'
_chemical_formula_weight         467.31
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.948(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.745(1)
_cell_length_b                   5.7751(3)
_cell_length_c                   9.2660(5)
_cell_measurement_reflns_used    4682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.31
_cell_volume                     1361.53(11)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6286
_diffrn_reflns_theta_full        29.49
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    11.098
_exptl_absorpt_correction_T_max  0.6652
_exptl_absorpt_correction_T_min  0.3370
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular rod, cut'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.082(16)
_refine_ls_extinction_coef       0.00051(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0204P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2741
_reflns_number_total             3302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307610e.txt
_cod_data_source_block           9982
_cod_original_cell_volume        1361.5(1)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7013419