Synthesis, structural characterization and in vitro cytotoxicity of new Au(III) and Au(I) complexes with thioamides
Kouroulis, K. N.; Hadjikakou, S. K.; Kourkoumelis, N.; Kubicki, M.; Male, L.; Hursthouse, M.; Skoulika, S.; Metsios, A. K.; Tyurin, V. Y.; Dolganov, A. V.; Milaeva, E. R.; Hadjiliadis, N.; Dalton Transactions  (2009) 10446–10456; doi:10.1039/b909587j

data_7002944
_publ_section_title
;
 Synthesis, structural characterization and in vitro cytotoxicity of
 new Au(III) and Au(I) complexes with thioamides
;
_journal_coden_ASTM              DTARAF
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10446
_journal_page_last               10456
_journal_paper_doi               10.1039/b909587j
_journal_year                    2009
_chemical_formula_sum            'C25 H18 Au Cl N P S2'
_chemical_formula_weight         659.91
_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                89.145(3)
_cell_angle_beta                 76.610(4)
_cell_angle_gamma                83.837(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8981(4)
_cell_length_b                   11.0221(4)
_cell_length_c                   14.1845(6)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1345.45(10)
_computing_cell_refinement
;
CrysAlis RED Version 1.171.32.5
(Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD Version 1.171.32.5
(Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED Version 1.171.32.5
(Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'XP (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KUMA KM4CCD diffractometer'
_diffrn_measurement_method       \w-scan
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9926
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    5.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.006
_refine_diff_density_min         -3.069
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                3939
_reflns_number_total             4736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B909587J.txt
_cod_data_source_block           7
_cod_database_code               7002944