#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:14:58 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/26/7702629.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_7702629
loop_
_publ_author_name
'Römbke, Patric'
'Schier, Annette'
'Schmidbaur, Hubert'
_publ_contact_author
;
Prof. Dr. H. Schmidbaur, Dr. A. Schier
Anorganisch-chemisches Institut
der Technischen Universität München
Lichtenbergstras̈e 4
D-85747 Garching
Germany
;
_publ_section_title
;
 Gold(I) organosulfinate and organosulfonate complexes
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2482
_journal_paper_doi               10.1039/b104001b
_journal_year                    2001
_chemical_formula_sum            'C26 H24 Au Cl2 O3 P S'
_chemical_formula_weight         715.35
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.590(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7637(2)
_cell_length_b                   16.5719(2)
_cell_length_c                   17.9879(2)
_cell_measurement_temperature    143(2)
_cell_volume                     5200.92(11)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       XPRESS
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41169
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    6.031
_exptl_absorpt_correction_T_max  0.5838
_exptl_absorpt_correction_T_min  0.1225
_exptl_absorpt_correction_type   'DELABS (Platon)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0276
_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)+(0.0129P)²+16.8731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                5331
_reflns_number_total             5720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104001b.txt
_cod_data_source_block           pat3_(Compound_1)
_cod_original_cell_volume        5200.91(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7702629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.468357(7) 0.307077(8) 0.155050(8) 0.03047(5) Uani 1 1 d .
P1 P 0.38403(5) 0.40589(5) 0.11050(5) 0.02680(18) Uani 1 1 d .
S1 S 0.57650(6) 0.17840(6) 0.12966(6) 0.0385(2) Uani 1 1 d .
O1 O 0.54392(17) 0.20962(16) 0.18820(17) 0.0440(7) Uani 1 1 d .
O2 O 0.5265(3) 0.19580(18) 0.0488(2) 0.0629(10) Uani 1 1 d .
O3 O 0.6539(2) 0.2040(2) 0.1506(3) 0.0789(13) Uani 1 1 d .
C1 C 0.5770(2) 0.0728(2) 0.1430(2) 0.0346(8) Uani 1 1 d .
C2 C 0.5823(3) 0.0235(3) 0.0831(3) 0.0559(12) Uani 1 1 d .
H2B H 0.5840 0.0462 0.0353 0.067 Uiso 1 1 calc R
C3 C 0.5851(3) -0.0593(3) 0.0936(3) 0.0611(13) Uani 1 1 d .
H3B H 0.5886 -0.0930 0.0524 0.073 Uiso 1 1 calc R
C4 C 0.5829(3) -0.0937(3) 0.1609(3) 0.0525(11) Uani 1 1 d .
C5 C 0.5767(3) -0.0446(3) 0.2196(3) 0.0650(14) Uani 1 1 d .
H5A H 0.5747 -0.0679 0.2670 0.078 Uiso 1 1 calc R
C6 C 0.5731(3) 0.0394(3) 0.2107(3) 0.0545(12) Uani 1 1 d .
H6A H 0.5681 0.0728 0.2514 0.065 Uiso 1 1 calc R
C7 C 0.5873(4) -0.1847(3) 0.1723(4) 0.0801(19) Uani 1 1 d .
H7A H 0.5915 -0.2105 0.1250 0.120 Uiso 1 1 calc R
H7B H 0.5409 -0.2039 0.1795 0.120 Uiso 1 1 calc R
H7C H 0.6323 -0.1984 0.2196 0.120 Uiso 1 1 calc R
C111 C 0.4249(2) 0.4946(2) 0.0828(2) 0.0301(7) Uani 1 1 d .
C112 C 0.3887(3) 0.5360(3) 0.0128(3) 0.0533(12) Uani 1 1 d .
H11A H 0.3411 0.5169 -0.0243 0.064 Uiso 1 1 calc R
C113 C 0.4213(3) 0.6053(3) -0.0039(3) 0.0604(14) Uani 1 1 d .
H11B H 0.3953 0.6339 -0.0520 0.072 Uiso 1 1 calc R
C114 C 0.4898(3) 0.6328(3) 0.0475(3) 0.0470(10) Uani 1 1 d .
H11C H 0.5120 0.6800 0.0352 0.056 Uiso 1 1 calc R
C115 C 0.5264(3) 0.5920(3) 0.1172(4) 0.0702(17) Uani 1 1 d .
H11D H 0.5741 0.6112 0.1539 0.084 Uiso 1 1 calc R
C116 C 0.4944(3) 0.5227(3) 0.1344(3) 0.0606(14) Uani 1 1 d .
H11E H 0.5207 0.4942 0.1825 0.073 Uiso 1 1 calc R
C121 C 0.3048(2) 0.3753(2) 0.0208(2) 0.0303(7) Uani 1 1 d .
C122 C 0.2319(2) 0.4074(3) 0.0020(2) 0.0429(9) Uani 1 1 d .
H12A H 0.2219 0.4441 0.0375 0.051 Uiso 1 1 calc R
C123 C 0.1737(2) 0.3854(3) -0.0692(3) 0.0506(11) Uani 1 1 d .
H12B H 0.1238 0.4074 -0.0823 0.061 Uiso 1 1 calc R
C124 C 0.1877(3) 0.3320(3) -0.1206(2) 0.0457(10) Uani 1 1 d .
H12C H 0.1478 0.3176 -0.1692 0.055 Uiso 1 1 calc R
C125 C 0.2596(3) 0.2996(3) -0.1015(3) 0.0479(10) Uani 1 1 d .
H12D H 0.2692 0.2626 -0.1370 0.057 Uiso 1 1 calc R
C126 C 0.3180(2) 0.3203(2) -0.0308(2) 0.0397(9) Uani 1 1 d .
H12E H 0.3674 0.2968 -0.0175 0.048 Uiso 1 1 calc R
C131 C 0.34175(19) 0.4394(2) 0.1808(2) 0.0287(7) Uani 1 1 d .
C132 C 0.3174(2) 0.5194(2) 0.1805(2) 0.0371(8) Uani 1 1 d .
H13A H 0.3251 0.5578 0.1450 0.045 Uiso 1 1 calc R
C133 C 0.2817(2) 0.5419(3) 0.2331(3) 0.0449(10) Uani 1 1 d .
H13B H 0.2647 0.5959 0.2331 0.054 Uiso 1 1 calc R
C134 C 0.2710(2) 0.4862(3) 0.2848(3) 0.0479(10) Uani 1 1 d .
H13C H 0.2474 0.5024 0.3209 0.058 Uiso 1 1 calc R
C135 C 0.2941(2) 0.4070(3) 0.2848(2) 0.0433(9) Uani 1 1 d .
H13D H 0.2855 0.3689 0.3200 0.052 Uiso 1 1 calc R
C136 C 0.3299(2) 0.3835(2) 0.2333(2) 0.0334(8) Uani 1 1 d .
H13E H 0.3464 0.3293 0.2337 0.040 Uiso 1 1 calc R
C01 C 0.6427(5) 0.2044(4) -0.0565(6) 0.101(2) Uani 1 1 d .
H01A H 0.5861 0.2053 -0.0740 0.121 Uiso 1 1 calc R
H01B H 0.6643 0.2253 -0.0010 0.121 Uiso 1 1 calc R
Cl1 Cl 0.67337(15) 0.10583(12) -0.05833(14) 0.1143(7) Uani 1 1 d .
Cl2 Cl 0.6701(3) 0.26471(14) -0.11671(17) 0.1803(15) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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'
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_3
O1 Au1 P1 175.47(8) .
O1 Au1 Au1 75.34(8) 2_655
P1 Au1 Au1 108.90(2) 2_655
C131 P1 C111 106.38(16) .
C131 P1 C121 106.27(16) .
C111 P1 C121 105.85(16) .
C131 P1 Au1 114.40(11) .
C111 P1 Au1 112.43(11) .
C121 P1 Au1 110.95(11) .
O3 S1 O2 115.4(3) .
O3 S1 O1 110.7(2) .
O2 S1 O1 111.13(19) .
O3 S1 C1 107.76(19) .
O2 S1 C1 107.71(19) .
O1 S1 C1 103.36(18) .
S1 O1 Au1 118.61(16) .
C6 C1 C2 119.8(4) .
C6 C1 S1 121.6(3) .
C2 C1 S1 118.6(3) .
C3 C2 C1 119.3(4) .
C3 C2 H2B 120.3 .
C1 C2 H2B 120.3 .
C4 C3 C2 121.9(5) .
C4 C3 H3B 119.0 .
C2 C3 H3B 119.0 .
C3 C4 C5 118.5(4) .
C3 C4 C7 121.4(5) .
C5 C4 C7 120.1(5) .
C4 C5 C6 121.1(5) .
C4 C5 H5A 119.4 .
C6 C5 H5A 119.4 .
C1 C6 C5 119.4(4) .
C1 C6 H6A 120.3 .
C5 C6 H6A 120.3 .
C4 C7 H7A 109.5 .
C4 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C4 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C116 C111 C112 118.5(4) .
C116 C111 P1 118.8(3) .
C112 C111 P1 122.7(3) .
C111 C112 C113 120.2(4) .
C111 C112 H11A 119.9 .
C113 C112 H11A 119.9 .
C114 C113 C112 121.0(4) .
C114 C113 H11B 119.5 .
C112 C113 H11B 119.5 .
C113 C114 C115 119.3(4) .
C113 C114 H11C 120.4 .
C115 C114 H11C 120.4 .
C114 C115 C116 120.2(4) .
C114 C115 H11D 119.9 .
C116 C115 H11D 119.9 .
C111 C116 C115 120.8(4) .
C111 C116 H11E 119.6 .
C115 C116 H11E 119.6 .
C126 C121 C122 119.4(4) .
C126 C121 P1 119.2(3) .
C122 C121 P1 121.4(3) .
C121 C122 C123 119.6(4) .
C121 C122 H12A 120.2 .
C123 C122 H12A 120.2 .
C124 C123 C122 120.5(4) .
C124 C123 H12B 119.7 .
C122 C123 H12B 119.7 .
C123 C124 C125 119.9(4) .
C123 C124 H12C 120.1 .
C125 C124 H12C 120.1 .
C124 C125 C126 120.4(4) .
C124 C125 H12D 119.8 .
C126 C125 H12D 119.8 .
C125 C126 C121 120.1(4) .
C125 C126 H12E 119.9 .
C121 C126 H12E 119.9 .
C136 C131 C132 119.7(3) .
C136 C131 P1 119.3(3) .
C132 C131 P1 121.0(3) .
C133 C132 C131 119.2(4) .
C133 C132 H13A 120.4 .
C131 C132 H13A 120.4 .
C134 C133 C132 120.3(4) .
C134 C133 H13B 119.8 .
C132 C133 H13B 119.8 .
C133 C134 C135 120.8(4) .
C133 C134 H13C 119.6 .
C135 C134 H13C 119.6 .
C134 C135 C136 119.7(4) .
C134 C135 H13D 120.1 .
C136 C135 H13D 120.1 .
C135 C136 C131 120.2(4) .
C135 C136 H13E 119.9 .
C131 C136 H13E 119.9 .
Cl2 C01 Cl1 111.3(4) .
Cl2 C01 H01A 109.4 .
Cl1 C01 H01A 109.4 .
Cl2 C01 H01B 109.4 .
Cl1 C01 H01B 109.4 .
H01A C01 H01B 108.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 O1 2.086(2) .
Au1 P1 2.2123(8) .
Au1 Au1 3.1770(3) 2_655
P1 C131 1.809(4) .
P1 C111 1.811(4) .
P1 C121 1.818(4) .
S1 O3 1.425(4) .
S1 O2 1.441(4) .
S1 O1 1.491(3) .
S1 C1 1.765(4) .
C1 C6 1.365(6) .
C1 C2 1.384(6) .
C2 C3 1.384(6) .
C2 H2B 0.9500 .
C3 C4 1.352(7) .
C3 H3B 0.9500 .
C4 C5 1.372(7) .
C4 C7 1.519(6) .
C5 C6 1.399(7) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C111 C116 1.373(5) .
C111 C112 1.375(5) .
C112 C113 1.385(6) .
C112 H11A 0.9500 .
C113 C114 1.357(6) .
C113 H11B 0.9500 .
C114 C115 1.367(7) .
C114 H11C 0.9500 .
C115 C116 1.383(6) .
C115 H11D 0.9500 .
C116 H11E 0.9500 .
C121 C126 1.386(5) .
C121 C122 1.388(5) .
C122 C123 1.392(6) .
C122 H12A 0.9500 .
C123 C124 1.373(6) .
C123 H12B 0.9500 .
C124 C125 1.373(7) .
C124 H12C 0.9500 .
C125 C126 1.383(6) .
C125 H12D 0.9500 .
C126 H12E 0.9500 .
C131 C136 1.399(5) .
C131 C132 1.401(5) .
C132 C133 1.394(6) .
C132 H13A 0.9500 .
C133 C134 1.376(6) .
C133 H13B 0.9500 .
C134 C135 1.382(6) .
C134 H13C 0.9500 .
C135 C136 1.385(5) .
C135 H13D 0.9500 .
C136 H13E 0.9500 .
C01 Cl2 1.688(7) .
C01 Cl1 1.737(7) .
C01 H01A 0.9900 .
C01 H01B 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
O1 Au1 P1 C131 137.0(12) .
Au1 Au1 P1 C131 -22.05(13) 2_655
O1 Au1 P1 C111 -101.5(12) .
Au1 Au1 P1 C111 99.43(13) 2_655
O1 Au1 P1 C121 16.8(12) .
Au1 Au1 P1 C121 -142.26(13) 2_655
O3 S1 O1 Au1 103.8(2) .
O2 S1 O1 Au1 -25.8(3) .
C1 S1 O1 Au1 -141.07(19) .
P1 Au1 O1 S1 41.6(13) .
Au1 Au1 O1 S1 -158.9(2) 2_655
O3 S1 C1 C6 97.7(4) .
O2 S1 C1 C6 -137.2(4) .
O1 S1 C1 C6 -19.5(4) .
O3 S1 C1 C2 -81.6(4) .
O2 S1 C1 C2 43.5(4) .
O1 S1 C1 C2 161.2(4) .
C6 C1 C2 C3 -1.2(7) .
S1 C1 C2 C3 178.1(4) .
C1 C2 C3 C4 -0.2(8) .
C2 C3 C4 C5 1.0(8) .
C2 C3 C4 C7 -179.0(5) .
C3 C4 C5 C6 -0.5(8) .
C7 C4 C5 C6 179.5(5) .
C2 C1 C6 C5 1.7(7) .
S1 C1 C6 C5 -177.6(4) .
C4 C5 C6 C1 -0.9(8) .
C131 P1 C111 C116 79.0(4) .
C121 P1 C111 C116 -168.3(4) .
Au1 P1 C111 C116 -47.0(4) .
C131 P1 C111 C112 -99.9(4) .
C121 P1 C111 C112 12.8(4) .
Au1 P1 C111 C112 134.1(3) .
C116 C111 C112 C113 -1.4(7) .
P1 C111 C112 C113 177.5(4) .
C111 C112 C113 C114 1.2(8) .
C112 C113 C114 C115 -0.9(8) .
C113 C114 C115 C116 0.8(9) .
C112 C111 C116 C115 1.4(8) .
P1 C111 C116 C115 -177.6(5) .
C114 C115 C116 C111 -1.1(9) .
C131 P1 C121 C126 -155.9(3) .
C111 P1 C121 C126 91.3(3) .
Au1 P1 C121 C126 -31.0(3) .
C131 P1 C121 C122 25.7(4) .
C111 P1 C121 C122 -87.2(3) .
Au1 P1 C121 C122 150.6(3) .
C126 C121 C122 C123 -1.5(6) .
P1 C121 C122 C123 176.9(3) .
C121 C122 C123 C124 0.3(7) .
C122 C123 C124 C125 0.5(7) .
C123 C124 C125 C126 -0.1(7) .
C124 C125 C126 C121 -1.2(6) .
C122 C121 C126 C125 2.0(6) .
P1 C121 C126 C125 -176.5(3) .
C111 P1 C131 C136 -157.7(3) .
C121 P1 C131 C136 89.8(3) .
Au1 P1 C131 C136 -33.0(3) .
C111 P1 C131 C132 25.4(3) .
C121 P1 C131 C132 -87.0(3) .
Au1 P1 C131 C132 150.2(3) .
C136 C131 C132 C133 0.1(5) .
P1 C131 C132 C133 176.9(3) .
C131 C132 C133 C134 0.3(6) .
C132 C133 C134 C135 -1.0(7) .
C133 C134 C135 C136 1.2(6) .
C134 C135 C136 C131 -0.8(6) .
C132 C131 C136 C135 0.1(5) .
P1 C131 C136 C135 -176.8(3) .
