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_7016839
_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 N4 P S)'
_chemical_formula_sum            'C46 H48 Au2 N8 P2 S2'
_chemical_formula_weight         1232.92
_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
(compiled Feb 15 2011 20:38:53, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6764(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6538(2)
_cell_length_b                   18.3046(3)
_cell_length_c                   21.4734(4)
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      32.7797
_cell_measurement_theta_min      3.5767
_cell_volume                     4575.67(14)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega 70.00 96.00 1.0000 7.6000
omega____ theta____ kappa____ phi______ frames
- 26.2288 179.0000 120.0000 26

2 omega -36.00 -10.00 1.0000 7.6000
omega____ theta____ kappa____ phi______ frames
- 26.2288 0.0000 -120.0000 26

3 omega 32.00 95.00 1.0000 7.6000
omega____ theta____ kappa____ phi______ frames
- 26.2288 0.0000 -120.0000 63

4 omega -99.00 -31.00 1.0000 7.6000
omega____ theta____ kappa____ phi______ frames
- -27.9476 -37.0000 30.0000 68

5 omega -100.00 -11.00 1.0000 7.6000
omega____ theta____ kappa____ phi______ frames
- -27.9476 -37.0000 -60.0000 89

6 omega -65.00 -39.00 1.0000 7.6000
omega____ theta____ kappa____ phi______ frames
- -27.9476 179.0000 150.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0368088000
_diffrn_orient_matrix_UB_12      -0.0135458000
_diffrn_orient_matrix_UB_13      -0.0227397000
_diffrn_orient_matrix_UB_21      0.0394893000
_diffrn_orient_matrix_UB_22      -0.0119335000
_diffrn_orient_matrix_UB_23      0.0239805000
_diffrn_orient_matrix_UB_31      -0.0282803000
_diffrn_orient_matrix_UB_32      -0.0342969000
_diffrn_orient_matrix_UB_33      0.0006045000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14697
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.609
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.357
_refine_diff_density_min         -3.063
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                5182
_reflns_number_total             6675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10885a.txt
_cod_data_source_block           ams79m
_cod_original_cell_volume        4575.69(14)
_cod_database_code               7016839
_chemical_oxdiff_formula         C46H48N8P2S2Au1
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44