#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179867 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/63/7016394.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_7016394
loop_
_publ_author_name
'Wetzel, Corinna'
'Kunz, Peter C.'
'Kassack, Matthias U.'
'Hamacher, Alexandra'
'Böhler, Philip'
'Watjen, Wim'
'Ott, Ingo'
'Rubbiani, Riccardo'
'Spingler, Bernhard'
_publ_section_title
;
 Gold(i) complexes of water-soluble diphos-type ligands: Synthesis,
 anticancer activity, apoptosis and thioredoxin reductase inhibition.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9212
_journal_page_last               9220
_journal_paper_doi               10.1039/c1dt10368g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C18 H24 Au2 Cl2 N8 P2'
_chemical_formula_weight         879.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                106.655(3)
_cell_angle_beta                 103.914(3)
_cell_angle_gamma                100.648(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7649(2)
_cell_length_b                   9.3598(3)
_cell_length_c                   9.7306(3)
_cell_measurement_reflns_used    5168
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.4652
_cell_measurement_theta_min      2.2930
_cell_volume                     632.71(4)
_computing_cell_refinement       'CrysAlisPro (Oxford, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       'ο oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7398
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    11.941
_exptl_absorpt_correction_T_max  0.7158
_exptl_absorpt_correction_T_min  0.2646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0264
_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/[σ²(Fo²)+(0.0382P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                3329
_reflns_number_total             3836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10368g.txt
_cod_data_source_block           kp051008
_cod_original_cell_volume        632.71(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 0.38435(3) 0.02585(2) 0.821032(18) 0.02098(6) Uani 1 1 d .
C4 C -0.0962(8) 0.0262(7) 0.7682(8) 0.0448(15) Uani 1 1 d .
H4A H -0.0089 -0.0372 0.7684 0.067 Uiso 1 1 calc R
H4B H -0.1140 0.0564 0.6784 0.067 Uiso 1 1 calc R
H4C H -0.2146 -0.0338 0.7669 0.067 Uiso 1 1 calc R
C5 C -0.1138(7) 0.2177(7) 1.0040(6) 0.0336(12) Uani 1 1 d .
H5A H -0.2348 0.1693 0.9998 0.040 Uiso 1 1 calc R
C2 C 0.1431(6) 0.2714(6) 0.9532(5) 0.0219(9) Uani 1 1 d .
C11 C 0.2430(10) 0.3312(7) 0.4868(6) 0.0396(14) Uani 1 1 d .
H11A H 0.2763 0.3454 0.4028 0.048 Uiso 1 1 calc R
C10 C 0.5404(9) 0.2933(8) 0.6264(6) 0.0429(15) Uani 1 1 d .
H10A H 0.5498 0.1984 0.6477 0.064 Uiso 1 1 calc R
H10B H 0.6255 0.3834 0.7111 0.064 Uiso 1 1 calc R
H10C H 0.5724 0.2897 0.5342 0.064 Uiso 1 1 calc R
C6 C 0.0016(8) 0.3515(7) 1.1101(6) 0.0323(12) Uani 1 1 d .
H6A H -0.0266 0.4127 1.1937 0.039 Uiso 1 1 calc R
C8 C 0.2491(7) 0.2972(6) 0.6986(5) 0.0241(10) Uani 1 1 d .
C12 C 0.0796(10) 0.3324(7) 0.5108(6) 0.0431(16) Uani 1 1 d .
H12A H -0.0229 0.3454 0.4441 0.052 Uiso 1 1 calc R
C1 C 0.5176(6) 0.4220(5) 0.9988(5) 0.0214(9) Uani 1 1 d .
H1A H 0.5421 0.4182 1.1021 0.026 Uiso 1 1 calc R
H1B H 0.6293 0.4141 0.9684 0.026 Uiso 1 1 calc R
N3 N -0.0228(6) 0.1659(5) 0.9044(5) 0.0285(9) Uani 1 1 d .
N7 N 0.1651(6) 0.3860(5) 1.0798(4) 0.0255(9) Uani 1 1 d .
N13 N 0.0822(7) 0.3119(6) 0.6460(5) 0.0345(11) Uani 1 1 d .
N9 N 0.3525(7) 0.3059(5) 0.6057(4) 0.0315(10) Uani 1 1 d .
P1 P 0.32656(17) 0.25666(14) 0.87121(12) 0.0194(2) Uani 1 1 d .
Cl1 Cl 0.4377(2) -0.21284(15) 0.75658(14) 0.0312(3) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
P1 Au1 Cl1 177.04(4) .
N3 C4 H4A 109.5 .
N3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
N3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C6 C5 N3 106.8(5) .
C6 C5 H5A 126.6 .
N3 C5 H5A 126.6 .
N7 C2 N3 112.3(4) .
N7 C2 P1 121.7(4) .
N3 C2 P1 125.8(4) .
C12 C11 N9 107.4(5) .
C12 C11 H11A 126.3 .
N9 C11 H11A 126.3 .
N9 C10 H10A 109.5 .
N9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
N9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C5 C6 N7 110.4(4) .
C5 C6 H6A 124.8 .
N7 C6 H6A 124.8 .
N13 C8 N9 113.1(4) .
N13 C8 P1 123.5(4) .
N9 C8 P1 123.3(4) .
C11 C12 N13 110.3(5) .
C11 C12 H12A 124.9 .
N13 C12 H12A 124.9 .
C1 C1 P1 113.5(4) 2_667
C1 C1 H1A 108.9 2_667
P1 C1 H1A 108.9 .
C1 C1 H1B 108.9 2_667
P1 C1 H1B 108.9 .
H1A C1 H1B 107.7 .
C2 N3 C5 106.3(4) .
C2 N3 C4 127.5(4) .
C5 N3 C4 126.1(5) .
C2 N7 C6 104.2(4) .
C8 N13 C12 104.0(5) .
C8 N9 C11 105.2(5) .
C8 N9 C10 128.2(4) .
C11 N9 C10 126.6(5) .
C2 P1 C8 104.1(2) .
C2 P1 C1 104.2(2) .
C8 P1 C1 106.5(2) .
C2 P1 Au1 114.24(17) .
C8 P1 Au1 110.52(16) .
C1 P1 Au1 116.32(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2284(12) .
Au1 Cl1 2.2848(12) .
C4 N3 1.470(7) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.355(8) .
C5 N3 1.363(6) .
C5 H5A 0.9500 .
C2 N7 1.331(6) .
C2 N3 1.352(6) .
C2 P1 1.800(5) .
C11 C12 1.346(9) .
C11 N9 1.370(7) .
C11 H11A 0.9500 .
C10 N9 1.455(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C6 N7 1.373(7) .
C6 H6A 0.9500 .
C8 N13 1.322(6) .
C8 N9 1.355(6) .
C8 P1 1.814(5) .
C12 N13 1.379(7) .
C12 H12A 0.9500 .
C1 C1 1.529(9) 2_667
C1 P1 1.817(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N3 C5 C6 N7 0.0(6) .
N9 C11 C12 N13 1.5(7) .
N7 C2 N3 C5 1.2(6) .
P1 C2 N3 C5 176.1(4) .
N7 C2 N3 C4 178.9(5) .
P1 C2 N3 C4 -6.3(8) .
C6 C5 N3 C2 -0.7(6) .
C6 C5 N3 C4 -178.4(5) .
N3 C2 N7 C6 -1.2(6) .
P1 C2 N7 C6 -176.3(4) .
C5 C6 N7 C2 0.7(6) .
N9 C8 N13 C12 -0.4(6) .
P1 C8 N13 C12 -176.5(4) .
C11 C12 N13 C8 -0.7(7) .
N13 C8 N9 C11 1.2(6) .
P1 C8 N9 C11 177.4(4) .
N13 C8 N9 C10 -179.4(5) .
P1 C8 N9 C10 -3.2(8) .
C12 C11 N9 C8 -1.6(6) .
C12 C11 N9 C10 179.0(6) .
N7 C2 P1 C8 -111.1(4) .
N3 C2 P1 C8 74.5(5) .
N7 C2 P1 C1 0.3(4) .
N3 C2 P1 C1 -174.1(4) .
N7 C2 P1 Au1 128.2(4) .
N3 C2 P1 Au1 -46.1(5) .
N13 C8 P1 C2 -7.8(5) .
N9 C8 P1 C2 176.4(4) .
N13 C8 P1 C1 -117.5(5) .
N9 C8 P1 C1 66.7(5) .
N13 C8 P1 Au1 115.3(4) .
N9 C8 P1 Au1 -60.5(5) .
C1 C1 P1 C2 -66.0(5) 2_667
C1 C1 P1 C8 43.6(5) 2_667
C1 C1 P1 Au1 167.3(4) 2_667
Cl1 Au1 P1 C2 111.1(10) .
Cl1 Au1 P1 C8 -5.8(10) .
Cl1 Au1 P1 C1 -127.3(9) .
