Organometallic gold(iii) complexes with hybrid SNS-donating thiosemicarbazone ligands: cytotoxicity and anti-Trypanosoma cruzi activity.
Maia, P I da S; Carneiro, Z. A.; Lopes, C. D.; Oliveira, C. G.; Silva, J. S.; de Albuquerque, S.; Hagenbach, A.; Gust, R.; Deflon, V. M.; Abram, U.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2559–2571; doi:10.1039/c6dt04307k

data_7041829
_publ_section_title
;
 Organometallic gold(iii) complexes with hybrid SNS-donating
 thiosemicarbazone ligands: cytotoxicity and anti-Trypanosoma cruzi
 activity.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2559
_journal_page_last               2571
_journal_paper_doi               10.1039/c6dt04307k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H42 Au N6 S2, Cl, H2 O'
_chemical_formula_sum            'C28 H44 Au Cl N6 O S2'
_chemical_formula_weight         777.23
_chemical_name_common            '[Au(L1e)(Hdamp)]Cl.H2O'
_chemical_name_systematic
;\
(N-(N'',N''-diethylaminothiocarbonyl)-N'(N''',N'''-dipropylcarbothioamide)\
benzamidineto)(2-(dimethylamoniummethyl)phenyl-C1)gold(III) chloride
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-09 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.496(2)
_cell_angle_beta                 101.707(2)
_cell_angle_gamma                93.801(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0077(4)
_cell_length_b                   12.3387(4)
_cell_length_c                   24.8904(10)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.26
_cell_volume                     3210.3(2)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX 2'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44733
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    4.827
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.845
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         13131
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+54.4996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11144
_reflns_number_total             13131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04307k2.cif
_cod_data_source_block           AudampL5-Cl
_cod_depositor_comments
'Adding full bibliography for 7041829--7041831.cif.'
_cod_database_code               7041829
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.127
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              61735