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_7013417
_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            'C14 H15 Au Cl N2 O4.5 S'
_chemical_formula_weight         547.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.695(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4444(1)
_cell_length_b                   10.1827(1)
_cell_length_c                   13.5174(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      1.70
_cell_volume                     1653.29(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames \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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10751
_diffrn_reflns_theta_full        29.46
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    9.210
_exptl_absorpt_correction_T_max  0.4552
_exptl_absorpt_correction_T_min  0.2552
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.068
_refine_diff_density_min         -2.130
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6919
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0089P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                6344
_reflns_number_total             6919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307610e.txt
_cod_data_source_block           jdr48
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1653.288(17)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C14 H15 Au Cl N2 O4.50 S'
_cod_database_code               7013417