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_7016841
_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         'C28 H28 Au N4 P S'
_chemical_formula_sum            'C28 H28 Au N4 P S'
_chemical_formula_weight         680.54
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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-alpha
(compiled Jun 27 2011 15:38:31, GUI svn.r3676)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.015(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.6881(5)
_cell_length_b                   12.9308(3)
_cell_length_c                   18.0223(4)
_cell_measurement_reflns_used    7248
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      32.8354
_cell_measurement_theta_min      3.0111
_cell_volume                     5452.1(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_computing_structure_solution
'SHELXS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
1 omega 56.00 81.00 1.0000 110.0000
omega____ theta____ kappa____ phi______ frames
- 26.2288 179.0000 120.0000 25

2 omega 39.00 96.00 1.0000 110.0000
omega____ theta____ kappa____ phi______ frames
- 26.2288 0.0000 -180.0000 57

3 omega -30.00 -3.00 1.0000 110.0000
omega____ theta____ kappa____ phi______ frames
- 26.2288 0.0000 -180.0000 27

4 omega -58.00 38.00 1.0000 110.0000
omega____ theta____ kappa____ phi______ frames
- -27.7913 77.0000 30.0000 96

5 omega -98.00 -2.00 1.0000 110.0000
omega____ theta____ kappa____ phi______ frames
- -27.7913 -77.0000 -90.0000 96
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0113611000
_diffrn_orient_matrix_UB_12      -0.0478720000
_diffrn_orient_matrix_UB_13      -0.0099321000
_diffrn_orient_matrix_UB_21      0.0167508000
_diffrn_orient_matrix_UB_22      0.0263772000
_diffrn_orient_matrix_UB_23      -0.0233518000
_diffrn_orient_matrix_UB_31      0.0225718000
_diffrn_orient_matrix_UB_32      0.0045129000
_diffrn_orient_matrix_UB_33      0.0307351000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19703
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         32.91
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
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    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.137
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         9033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                5316
_reflns_number_total             9033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10885a.txt
_cod_data_source_block           ams60
_cod_database_code               7016841
_chemical_oxdiff_formula         C28H28N4S1Au1
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44