#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:57:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179872 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/68/7016840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016840
loop_
_publ_author_name
'Molter, Anja'
'Rust, Jörg'
'Lehmann, Christian W.'
'Deepa, Ganesh'
'Chiba, Peter'
'Mohr, Fabian'
_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       'ω 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/[σ²(Fo²)+(0.0231P)²+0.0000P] where P=(Fo²+2Fc²)/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
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au -0.027286(15) 0.016865(12) -0.321871(10) 0.01788(4) Uani 1 1 d .
P1 P -0.19719(10) -0.12123(8) -0.26699(6) 0.01550(17) Uani 1 1 d .
S2 S 0.42328(11) 0.36130(9) -0.32697(7) 0.0290(2) Uani 1 1 d .
C20 C -0.4243(4) -0.1480(3) -0.3283(3) 0.0168(7) Uani 1 1 d .
C21 C -0.4722(4) -0.1248(3) -0.4219(3) 0.0243(8) Uani 1 1 d .
H21 H -0.3862 -0.0929 -0.4535 0.029 Uiso 1 1 calc R
C30 C -0.1600(4) -0.2788(3) -0.2989(2) 0.0161(6) Uani 1 1 d .
C35 C -0.0743(4) -0.3238(3) -0.2242(3) 0.0202(7) Uani 1 1 d .
H35 H -0.0353 -0.2722 -0.1539 0.024 Uiso 1 1 calc R
C31 C -0.2154(5) -0.3542(3) -0.4012(3) 0.0308(9) Uani 1 1 d .
H31 H -0.2726 -0.3237 -0.4529 0.037 Uiso 1 1 calc R
C34 C -0.0452(4) -0.4424(3) -0.2511(3) 0.0256(8) Uani 1 1 d .
H34 H 0.0139 -0.4720 -0.1995 0.031 Uiso 1 1 calc R
C23 C -0.7694(4) -0.1915(3) -0.4233(3) 0.0302(9) Uani 1 1 d .
H23 H -0.8878 -0.2046 -0.4551 0.036 Uiso 1 1 calc R
C22 C -0.6446(4) -0.1474(3) -0.4704(3) 0.0298(8) Uani 1 1 d .
H22 H -0.6768 -0.1327 -0.5357 0.036 Uiso 1 1 calc R
C25 C -0.5513(4) -0.1960(4) -0.2834(3) 0.0317(9) Uani 1 1 d .
H25 H -0.5202 -0.2149 -0.2198 0.038 Uiso 1 1 calc R
C24 C -0.7228(4) -0.2162(4) -0.3315(3) 0.0364(10) Uani 1 1 d .
H24 H -0.8093 -0.2477 -0.3000 0.044 Uiso 1 1 calc R
C33 C -0.1023(5) -0.5183(4) -0.3536(3) 0.0362(9) Uani 1 1 d .
H33 H -0.0832 -0.6002 -0.3724 0.043 Uiso 1 1 calc R
C32 C -0.1883(5) -0.4731(4) -0.4289(3) 0.0420(11) Uani 1 1 d .
H32 H -0.2280 -0.5246 -0.4992 0.050 Uiso 1 1 calc R
C10 C -0.1825(4) -0.0758(3) -0.1267(2) 0.0184(7) Uani 1 1 d .
H10A H -0.2580 -0.0184 -0.1116 0.022 Uiso 1 1 calc R
H10B H -0.2277 -0.1524 -0.1078 0.022 Uiso 1 1 calc R
C11 C -0.0024(4) -0.0116(3) -0.0579(2) 0.0178(7) Uani 1 1 d .
H11A H 0.0390 0.0699 -0.0706 0.021 Uiso 1 1 calc R
H11B H 0.0766 -0.0650 -0.0768 0.021 Uiso 1 1 calc R
N1 N 0.1884(3) 0.3350(3) -0.2213(2) 0.0256(7) Uani 1 1 d .
S1 S 0.14860(11) 0.13477(8) -0.39603(7) 0.02523(19) Uani 1 1 d .
N2 N 0.0279(3) 0.2736(3) -0.2126(2) 0.0232(6) Uani 1 1 d .
N3 N -0.1822(4) 0.2601(3) -0.0101(2) 0.0302(7) Uani 1 1 d .
C5 C -0.1688(4) 0.2508(3) -0.1087(3) 0.0210(7) Uani 1 1 d .
C2 C 0.2351(4) 0.2809(3) -0.3019(3) 0.0203(7) Uani 1 1 d .
C3 C 0.0058(4) 0.3041(3) -0.1194(3) 0.0226(7) Uani 1 1 d .
C4 C 0.1438(5) 0.3865(4) -0.0257(3) 0.0349(9) Uani 1 1 d .
H4A H 0.1917 0.4662 -0.0381 0.052 Uiso 1 1 calc R
H4B H 0.2355 0.3438 -0.0128 0.052 Uiso 1 1 calc R
H4C H 0.0946 0.4036 0.0350 0.052 Uiso 1 1 calc R
C9 C -0.3379(5) 0.2124(4) 0.0017(3) 0.0404(10) Uani 1 1 d .
H9 H -0.3496 0.2173 0.0703 0.049 Uiso 1 1 calc R
C8 C -0.4828(5) 0.1564(4) -0.0794(4) 0.0420(11) Uani 1 1 d .
H8 H -0.5904 0.1236 -0.0665 0.050 Uiso 1 1 calc R
C1 C 0.4795(6) 0.5067(4) -0.2249(5) 0.0682(17) Uani 1 1 d .
H1A H 0.3877 0.5504 -0.2330 0.102 Uiso 1 1 calc R
H1B H 0.5874 0.5597 -0.2281 0.102 Uiso 1 1 calc R
H1C H 0.4944 0.4897 -0.1575 0.102 Uiso 1 1 calc R
C6 C -0.3089(4) 0.1974(3) -0.1939(3) 0.0269(8) Uani 1 1 d .
H6 H -0.2951 0.1941 -0.2618 0.032 Uiso 1 1 calc R
C7 C -0.4683(5) 0.1490(4) -0.1794(3) 0.0348(9) Uani 1 1 d .
H7 H -0.5656 0.1115 -0.2369 0.042 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Au1 S1 172.09(3) . .
C20 P1 Au1 112.03(11) . .
C20 P1 C30 103.72(14) . .
C20 P1 C10 105.19(14) . .
C30 P1 Au1 113.97(10) . .
C30 P1 C10 105.35(15) . .
C10 P1 Au1 115.51(11) . .
C2 S2 C1 101.22(19) . .
C21 C20 P1 120.1(2) . .
C21 C20 C25 119.1(3) . .
C25 C20 P1 120.7(3) . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.6(3) . .
C22 C21 H21 119.7 . .
C35 C30 P1 122.1(2) . .
C31 C30 P1 118.7(3) . .
C31 C30 C35 119.2(3) . .
C30 C35 H35 119.6 . .
C34 C35 C30 120.8(3) . .
C34 C35 H35 119.6 . .
C30 C31 H31 119.7 . .
C32 C31 C30 120.6(4) . .
C32 C31 H31 119.7 . .
C35 C34 H34 120.0 . .
C35 C34 C33 119.9(3) . .
C33 C34 H34 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C24 C23 C22 120.0(3) . .
C21 C22 H22 120.2 . .
C23 C22 C21 119.6(3) . .
C23 C22 H22 120.2 . .
C20 C25 H25 120.1 . .
C24 C25 C20 119.8(4) . .
C24 C25 H25 120.1 . .
C23 C24 C25 120.8(3) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C34 C33 H33 120.3 . .
C34 C33 C32 119.4(3) . .
C32 C33 H33 120.3 . .
C31 C32 C33 120.1(4) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
P1 C10 H10A 108.5 . .
P1 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C11 C10 P1 115.2(2) . .
C11 C10 H10A 108.5 . .
C11 C10 H10B 108.5 . .
C10 C11 C11 112.1(3) . 2
C10 C11 H11A 109.2 . .
C10 C11 H11B 109.2 . .
C11 C11 H11A 109.2 2 .
C11 C11 H11B 109.2 2 .
H11A C11 H11B 107.9 . .
C2 N1 N2 114.9(3) . .
C2 S1 Au1 105.19(12) . .
C3 N2 N1 113.9(3) . .
C9 N3 C5 116.6(3) . .
N3 C5 C3 115.4(3) . .
N3 C5 C6 122.5(3) . .
C6 C5 C3 122.1(3) . .
N1 C2 S2 117.8(2) . .
N1 C2 S1 132.0(3) . .
S1 C2 S2 110.22(19) . .
N2 C3 C5 115.6(3) . .
N2 C3 C4 124.0(3) . .
C5 C3 C4 120.4(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C9 H9 117.9 . .
N3 C9 C8 124.2(4) . .
C8 C9 H9 117.9 . .
C9 C8 H8 120.7 . .
C7 C8 C9 118.7(4) . .
C7 C8 H8 120.7 . .
S2 C1 H1A 109.5 . .
S2 C1 H1B 109.5 . .
S2 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C5 C6 H6 120.2 . .
C7 C6 C5 119.6(3) . .
C7 C6 H6 120.2 . .
C8 C7 C6 118.3(4) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2519(8) .
Au1 S1 2.3135(8) .
P1 C20 1.821(3) .
P1 C30 1.827(3) .
P1 C10 1.834(3) .
S2 C2 1.765(3) .
S2 C1 1.786(4) .
C20 C21 1.375(5) .
C20 C25 1.390(5) .
C21 H21 0.9500 .
C21 C22 1.386(5) .
C30 C35 1.391(5) .
C30 C31 1.383(5) .
C35 H35 0.9500 .
C35 C34 1.380(5) .
C31 H31 0.9500 .
C31 C32 1.377(5) .
C34 H34 0.9500 .
C34 C33 1.387(5) .
C23 H23 0.9500 .
C23 C22 1.381(5) .
C23 C24 1.360(6) .
C22 H22 0.9500 .
C25 H25 0.9500 .
C25 C24 1.382(5) .
C24 H24 0.9500 .
C33 H33 0.9500 .
C33 C32 1.400(6) .
C32 H32 0.9500 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.521(4) .
C11 C11 1.532(6) 2
C11 H11A 0.9900 .
C11 H11B 0.9900 .
N1 N2 1.400(4) .
N1 C2 1.282(4) .
S1 C2 1.744(3) .
N2 C3 1.292(4) .
N3 C5 1.353(4) .
N3 C9 1.337(5) .
C5 C3 1.485(5) .
C5 C6 1.387(5) .
C3 C4 1.499(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C9 H9 0.9500 .
C9 C8 1.382(6) .
C8 H8 0.9500 .
C8 C7 1.380(6) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C6 H6 0.9500 .
C6 C7 1.381(5) .
C7 H7 0.9500 .
