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_4328172
_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         'C18 H23 Au N6 O S3'
_chemical_formula_sum            'C18 H23 Au N6 O S3'
_chemical_formula_weight         632.57
_chemical_name_common            '[Au(MORTSC)(SCN)]'
_chemical_name_systematic
;
(N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-morpholinecarbothioamide)
benzamidineto)(thiocyanato)gold(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.41(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.833(1)
_cell_length_b                   8.2302(6)
_cell_length_c                   22.484(2)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.62
_cell_volume                     2179.9(3)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13047
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    7.059
_exptl_absorpt_correction_T_max  0.7088
_exptl_absorpt_correction_T_min  0.2120
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.923
_refine_diff_density_min         -2.941
_refine_diff_density_rms         0.624
_refine_ls_extinction_coef       0.0155(8)
_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   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0559
_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^)+(0.1050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                3832
_reflns_number_total             5836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201905t_si_001_5.cif
_cod_data_source_block           aul3scn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328172