Neutral Gold Complexes with Tridentate SNS Thiosemicarbazide Ligands
Pedro Ivo da Silva Maia; Hung Huy Nguyen; Daniela Ponader; Adelheid Hagenbach; Silke Bergemann; Ronald Gust; Victor Marcelo Deflon; Ulrich Abram; Inorganic Chemistry 51 (2012) 1604–1613; doi:10.1021/ic201905t

data_4328168
_publ_contact_author_address
;Freie Universit\"at Berlin, Institute of 
Chemistry and Biochemistry, Fabeckstr. 34-36,
 D-14195 Berlin, Germany
;
_publ_contact_author_email       abram@chemie.fu-berlin.de
_publ_contact_author_fax         '(#49) 30 83852676'
_publ_contact_author_name        'Ulrich Abram'
_publ_contact_author_phone       '(#49) 30 83854002'
_publ_section_title
;
 Neutral Gold Complexes with Tridentate SNS Thiosemicarbazide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1604
_journal_page_last               1613
_journal_paper_doi               10.1021/ic201905t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C20 H27 Au N6 S2'
_chemical_formula_sum            'C20 H27 Au N6 S2'
_chemical_formula_weight         612.56
_chemical_name_common            '[Au(AZPTSC)(CN)]'
_chemical_name_systematic
;
Cyanato(N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-
hexamethylenecarbothioamide)benzamidineto)gold(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.927(1)
_cell_length_b                   9.670(1)
_cell_length_c                   33.253(3)
_cell_measurement_reflns_used    11710
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      1.91
_cell_volume                     4478.3(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            13768
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    6.775
_exptl_absorpt_correction_T_max  0.4418
_exptl_absorpt_correction_T_min  0.1816
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.091
_refine_diff_density_max         3.663
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       0.0090(5)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                4268
_reflns_number_total             5927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201905t_si_001_1.cif
_cod_data_source_block           aul4cn
_cod_original_cell_volume        4478.4(7)
_cod_database_code               4328168