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_7013709
_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(Hdamp-C1)(Am4Me)]Cl2.3H2O'
_chemical_formula_sum            'C17 H23 Au Cl2 N6 O3 S'
_chemical_formula_weight         659.34
_chemical_name_common
;
((2-dimethylammoniummethyl-phenyl) 2-pyridineformamide -N(4) -
methylthiosemicarbazonatogold(iii)) dichloride x 3H2O
;
_chemical_name_systematic
;
[(2-dimethylammoniummethyl-phenyl) 2-pyridineformamide -N(4)
-methylthiosemicarbazonatogold(III)] dichloride x 3H2O
;
_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                83.14(3)
_cell_angle_beta                 74.27(3)
_cell_angle_gamma                63.34(5)
_cell_formula_units_Z            2
_cell_length_a                   9.967(10)
_cell_length_b                   10.818(6)
_cell_length_c                   12.923(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.39
_cell_measurement_theta_min      7.23
_cell_volume                     1198.6(15)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4
_computing_data_reduction        HELENA
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       'omega 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6066
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.476
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         2.717
_refine_diff_density_min         -3.050
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4511
_reflns_number_total             5188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312978k.txt
_cod_data_source_block           ig4mauda
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Psi scan' changed to 'psi-scan'
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        1198.6(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013709