Synthesis, structures and anti-malaria activity of some gold(i) phosphine complexes containing seleno- and thiosemicarbazonato ligands.
Molter, Anja; Rust, Jörg; Lehmann, Christian W.; Deepa, Ganesh; Chiba, Peter; Mohr, Fabian; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9810–9820; doi:10.1039/c1dt10885a

data_7016840
_publ_section_title
;
 Synthesis, structures and anti-malaria activity of some gold(i)
 phosphine complexes containing seleno- and thiosemicarbazonato
 ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9810
_journal_page_last               9820
_journal_paper_doi               10.1039/c1dt10885a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '2(C23 H24 Au N3 P S2)'
_chemical_formula_sum            'C46 H48 Au2 N6 P2 S4'
_chemical_formula_weight         1269.02
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-07
_audit_creation_method
;
Olex2 1.1
(compiled Feb 15 2011 20:38:53, GUI svn.r3494)
;
_cell_angle_alpha                104.614(4)
_cell_angle_beta                 100.524(3)
_cell_angle_gamma                101.158(4)
_cell_formula_units_Z            1
_cell_length_a                   8.1598(3)
_cell_length_b                   11.3329(6)
_cell_length_c                   13.6971(6)
_cell_measurement_reflns_used    7113
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.3554
_cell_measurement_theta_min      2.8240
_cell_volume                     1166.19(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details
;
1 omega -8.00 54.00 1.0000 1.5100
omega____ theta____ kappa____ phi______ frames
- 17.9787 77.0000 -60.0000 62

2 omega 27.00 78.00 1.0000 1.5100
omega____ theta____ kappa____ phi______ frames
- 17.9787 -129.0000 -153.0000 51

3 omega -42.00 48.00 1.0000 1.5100
omega____ theta____ kappa____ phi______ frames
- -19.6975 37.0000 -120.0000 90

4 omega -71.00 -3.00 1.0000 1.5100
omega____ theta____ kappa____ phi______ frames
- -19.6975 129.0000 -26.0000 68

5 omega -96.00 -67.00 1.0000 1.5100
omega____ theta____ kappa____ phi______ frames
- -19.6975 179.0000 -30.0000 29

6 omega -92.00 22.00 1.0000 1.5100
omega____ theta____ kappa____ phi______ frames
- -19.6975 0.0000 30.0000 114
;
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0344838635
_diffrn_orient_matrix_UB_12      0.0411826182
_diffrn_orient_matrix_UB_13      -0.0242967861
_diffrn_orient_matrix_UB_21      -0.0034050813
_diffrn_orient_matrix_UB_22      -0.0407163604
_diffrn_orient_matrix_UB_23      -0.0494865218
_diffrn_orient_matrix_UB_31      -0.0844723515
_diffrn_orient_matrix_UB_32      -0.0333235195
_diffrn_orient_matrix_UB_33      -0.0025942692
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9583
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.3554
_diffrn_reflns_theta_min         2.8240
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                4745
_reflns_number_total             5374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10885a.txt
_cod_data_source_block           ams113c
_cod_original_cell_volume        1166.19(9)
_cod_database_code               7016840
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32