Stable gold(III) complexes with thiosemicarbazone derivatives.
Santos, Isabel Garcia; Hagenbach, Adelheid; Abram, Ulrich; Dalton transactions (Cambridge, England : 2003)  (2004) 677–682; doi:10.1039/b312978k

data_7013712
_publ_section_title
;
 Stable gold(III) complexes with thiosemicarbazone derivatives.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              677
_journal_page_last               682
_journal_paper_doi               10.1039/b312978k
_journal_year                    2004
_chemical_formula_moiety         '[Au(Amhexim)Cl]Cl * MeOH'
_chemical_formula_sum            'C14 H22 Au Cl2 N5 O S'
_chemical_formula_weight         576.29
_chemical_name_common
;
Chloro(2-pyridineformamide(N-3-
hexamethylene)thiosemicarbazonato)gold(iii) chloride
;
_chemical_name_systematic
;
Chloro{2-pyridineformamide(N-3-hexamethylene)thiosemicarbazonato}gold(III)
chloride
;
_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                 100.91(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.594(2)
_cell_length_b                   9.266(1)
_cell_length_c                   17.738(3)
_cell_measurement_reflns_used    2.8
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      30.4
_cell_volume                     1871.2(5)
_computing_cell_refinement       'BRUKER CCD'
_computing_data_collection       'BRUKER CCD'
_computing_data_reduction        SAINT
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.802
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'BRUKER CCD'
_diffrn_measurement_method       'Omega and Phi 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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7513
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.019
_refine_diff_density_min         -5.773
_refine_diff_density_rms         0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1192P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                3731
_reflns_number_total             4592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312978k.txt
_cod_data_source_block           auhexim
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013712