#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323705.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_4323705
loop_
_publ_author_name
'José Vicente'
'María-Teresa Chicote'
'Pablo González-Herrero'
'Peter G. Jones'
_publ_section_title
;
 Complexes with S-Donor Ligands. 6.Synthesis of the First Family of
 (Trithiocarbonato)gold Complexes. Crystal Structure of
 [(PPh3)2N][AuCl2(CS3)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5735
_journal_page_last               5739
_journal_paper_doi               10.1021/ic970478c
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C37 H30 Au Cl2 N P2 S3'
_chemical_formula_weight         914.61
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.236(6)
_cell_angle_beta                 93.340(10)
_cell_angle_gamma                95.605(10)
_cell_formula_units_Z            2
_cell_length_a                   9.482(2)
_cell_length_b                   11.888(2)
_cell_length_c                   17.303(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4
_cell_volume                     1835.5(5)
_computing_cell_refinement       'Siemens XCANS'
_computing_data_collection       'Siemens XCANS'
_computing_data_reduction        'Siemens XCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω-scans
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6757
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.439
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       lath
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+0.6236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0970
_refine_ls_wR_factor_obs         0.0909
_reflns_number_observed          5084
_reflns_number_total             6344
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970478c.cif
_cod_data_source_block           raal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (7 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.6236P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.6236P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323705
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au Au 0.50721(3) 0.27240(2) 0.26384(2) 0.02599(9) Uani 1 d . .
S1 S 0.4330(2) 0.4173(2) 0.21533(12) 0.0392(5) Uani 1 d . .
S2 S 0.3165(2) 0.1797(2) 0.16950(12) 0.0423(5) Uani 1 d . .
S3 S 0.1643(2) 0.3418(2) 0.10078(14) 0.0517(6) Uani 1 d U .
Cl1 Cl 0.6851(2) 0.3977(2) 0.35740(13) 0.0565(6) Uani 1 d . .
Cl2 Cl 0.5529(2) 0.1077(2) 0.30263(11) 0.0376(4) Uani 1 d . .
C1 C 0.2923(8) 0.3157(6) 0.1554(4) 0.033(2) Uani 1 d U .
P1 P 0.1656(2) 0.80089(14) 0.23603(9) 0.0189(3) Uani 1 d U .
P2 P -0.0004(2) 1.00562(14) 0.27559(9) 0.0194(3) Uani 1 d U .
N N 0.1292(5) 0.9329(4) 0.2484(3) 0.0217(11) Uani 1 d U .
C11 C 0.0211(7) 0.6821(5) 0.1936(4) 0.0246(14) Uani 1 d DU .
C12 C -0.0590(7) 0.6354(6) 0.2427(4) 0.032(2) Uani 1 d DU .
H12 H -0.0355(7) 0.6642(6) 0.3002(4) 0.038 Uiso 1 calc R .
C13 C -0.1733(8) 0.5474(6) 0.2103(5) 0.041(2) Uani 1 d DU .
H13 H -0.2260(8) 0.5146(6) 0.2449(5) 0.049 Uiso 1 calc R .
C14 C -0.2096(8) 0.5078(6) 0.1262(4) 0.042(2) Uani 1 d DU .
H14 H -0.2867(8) 0.4469(6) 0.1029(4) 0.050 Uiso 1 calc R .
C15 C -0.1337(8) 0.5571(6) 0.0771(4) 0.037(2) Uani 1 d DU .
H15 H -0.1605(8) 0.5319(6) 0.0199(4) 0.045 Uiso 1 calc R .
C16 C -0.0187(7) 0.6430(6) 0.1102(4) 0.0301(15) Uani 1 d DU .
H16 H 0.0338(7) 0.6757(6) 0.0755(4) 0.036 Uiso 1 calc R .
C21 C 0.2990(6) 0.7728(5) 0.1650(3) 0.0220(13) Uani 1 d DU .
C22 C 0.3376(7) 0.6579(6) 0.1335(4) 0.0306(15) Uani 1 d DU .
H22 H 0.2893(7) 0.5936(6) 0.1468(4) 0.037 Uiso 1 calc R .
C23 C 0.4461(8) 0.6382(7) 0.0830(4) 0.043(2) Uani 1 d DU .
H23 H 0.4736(8) 0.5604(7) 0.0624(4) 0.052 Uiso 1 calc R .
C24 C 0.5147(8) 0.7305(7) 0.0621(4) 0.041(2) Uani 1 d DU .
H24 H 0.5881(8) 0.7158(7) 0.0264(4) 0.049 Uiso 1 calc R .
C25 C 0.4773(7) 0.8443(7) 0.0928(4) 0.037(2) Uani 1 d DU .
H25 H 0.5256(7) 0.9078(7) 0.0786(4) 0.044 Uiso 1 calc R .
C26 C 0.3692(7) 0.8660(6) 0.1445(4) 0.0297(15) Uani 1 d DU .
H26 H 0.3434(7) 0.9444(6) 0.1657(4) 0.036 Uiso 1 calc R .
C31 C 0.2382(7) 0.7828(5) 0.3292(4) 0.0243(14) Uani 1 d DU .
C32 C 0.2565(7) 0.6692(6) 0.3340(4) 0.032(2) Uani 1 d DU .
H32 H 0.2309(7) 0.6005(6) 0.2875(4) 0.038 Uiso 1 calc R .
C33 C 0.3117(8) 0.6575(7) 0.4065(4) 0.040(2) Uani 1 d DU .
H33 H 0.3229(8) 0.5805(7) 0.4098(4) 0.048 Uiso 1 calc R .
C34 C 0.3506(7) 0.7571(7) 0.4740(4) 0.039(2) Uani 1 d DU .
H34 H 0.3866(7) 0.7479(7) 0.5238(4) 0.046 Uiso 1 calc R .
C35 C 0.3378(8) 0.8691(7) 0.4702(4) 0.036(2) Uani 1 d DU .
H35 H 0.3675(8) 0.9372(7) 0.5167(4) 0.044 Uiso 1 calc R .
C36 C 0.2808(7) 0.8828(6) 0.3975(4) 0.0290(15) Uani 1 d DU .
H36 H 0.2712(7) 0.9604(6) 0.3948(4) 0.035 Uiso 1 calc R .
C41 C 0.0611(6) 1.1438(5) 0.3540(3) 0.0220(13) Uani 1 d DU .
C42 C 0.2038(7) 1.1878(6) 0.3674(4) 0.0264(14) Uani 1 d DU .
H42 H 0.2715(7) 1.1422(6) 0.3376(4) 0.032 Uiso 1 calc R .
C43 C 0.2479(8) 1.2987(6) 0.4246(4) 0.037(2) Uani 1 d DU .
H43 H 0.3459(8) 1.3293(6) 0.4332(4) 0.044 Uiso 1 calc R .
C44 C 0.1514(8) 1.3652(7) 0.4691(4) 0.043(2) Uani 1 d DU .
H44 H 0.1825(8) 1.4417(7) 0.5075(4) 0.052 Uiso 1 calc R .
C45 C 0.0089(8) 1.3199(6) 0.4574(4) 0.040(2) Uani 1 d DU .
H45 H -0.0580(8) 1.3643(6) 0.4889(4) 0.048 Uiso 1 calc R .
C46 C -0.0356(7) 1.2107(6) 0.4003(4) 0.0286(15) Uani 1 d DU .
H46 H -0.1336(7) 1.1802(6) 0.3922(4) 0.034 Uiso 1 calc R .
C51 C -0.0810(7) 1.0410(5) 0.1904(4) 0.0261(14) Uani 1 d DU .
C52 C -0.0907(9) 0.9578(7) 0.1136(4) 0.047(2) Uani 1 d DU .
H52 H -0.0533(9) 0.8843(7) 0.1062(4) 0.057 Uiso 1 calc R .
C53 C -0.1548(10) 0.9809(8) 0.0472(4) 0.058(2) Uani 1 d DU .
H53 H -0.1629(10) 0.9224(8) -0.0054(4) 0.070 Uiso 1 calc R .
C54 C -0.2062(9) 1.0869(7) 0.0568(5) 0.051(2) Uani 1 d DU .
H54 H -0.2499(9) 1.1024(7) 0.0109(5) 0.062 Uiso 1 calc R .
C55 C -0.1952(10) 1.1704(8) 0.1319(5) 0.053(2) Uani 1 d DU .
H55 H -0.2303(10) 1.2446(8) 0.1383(5) 0.064 Uiso 1 calc R .
C56 C -0.1330(9) 1.1482(7) 0.1993(4) 0.040(2) Uani 1 d DU .
H56 H -0.1262(9) 1.2069(7) 0.2517(4) 0.048 Uiso 1 calc R .
C61 C -0.1342(6) 0.9271(5) 0.3156(3) 0.0217(13) Uani 1 d DU .
C62 C -0.0995(7) 0.9148(6) 0.3921(4) 0.0277(15) Uani 1 d DU .
H62 H -0.0120(7) 0.9534(6) 0.4228(4) 0.033 Uiso 1 calc R .
C63 C -0.1924(8) 0.8464(6) 0.4230(4) 0.037(2) Uani 1 d DU .
H63 H -0.1700(8) 0.8396(6) 0.4754(4) 0.044 Uiso 1 calc R .
C64 C -0.3167(8) 0.7884(7) 0.3778(4) 0.041(2) Uani 1 d DU .
H64 H -0.3781(8) 0.7379(7) 0.3977(4) 0.049 Uiso 1 calc R .
C65 C -0.3537(7) 0.8033(7) 0.3029(5) 0.040(2) Uani 1 d DU .
H65 H -0.4423(7) 0.7660(7) 0.2731(5) 0.048 Uiso 1 calc R .
C66 C -0.2620(7) 0.8719(6) 0.2718(4) 0.0301(15) Uani 1 d DU .
H66 H -0.2868(7) 0.8811(6) 0.2203(4) 0.036 Uiso 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'
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Au S2 74.49(7) . . y
S1 Au Cl1 95.33(7) . . y
S2 Au Cl1 169.53(7) . . y
S1 Au Cl2 171.66(6) . . y
S2 Au Cl2 97.26(6) . . y
Cl1 Au Cl2 92.85(7) . . y
C1 S1 Au 90.1(2) . . y
C1 S2 Au 89.8(2) . . y
S3 C1 S2 126.8(4) . . y
S3 C1 S1 127.7(4) . . y
S2 C1 S1 105.4(4) . . y
N P1 C21 107.2(3) . . ?
N P1 C31 112.5(3) . . ?
C21 P1 C31 107.5(3) . . ?
N P1 C11 116.4(3) . . ?
C21 P1 C11 106.0(3) . . ?
C31 P1 C11 106.7(3) . . ?
N P2 C41 109.9(3) . . ?
N P2 C61 112.9(3) . . ?
C41 P2 C61 107.3(3) . . ?
N P2 C51 110.1(3) . . ?
C41 P2 C51 107.4(3) . . ?
C61 P2 C51 109.1(3) . . ?
P2 N P1 136.9(3) . . ?
C12 C11 C16 118.4(6) . . ?
C12 C11 P1 121.7(5) . . ?
C16 C11 P1 119.7(5) . . ?
C11 C12 C13 121.7(6) . . ?
C12 C13 C14 118.9(7) . . ?
C15 C14 C13 119.9(7) . . ?
C14 C15 C16 120.4(6) . . ?
C15 C16 C11 120.7(6) . . ?
C26 C21 C22 119.7(6) . . ?
C26 C21 P1 120.2(5) . . ?
C22 C21 P1 120.0(5) . . ?
C23 C22 C21 119.8(7) . . ?
C24 C23 C22 120.4(7) . . ?
C23 C24 C25 120.3(7) . . ?
C24 C25 C26 120.1(7) . . ?
C21 C26 C25 119.7(6) . . ?
C36 C31 C32 118.9(6) . . ?
C36 C31 P1 119.9(5) . . ?
C32 C31 P1 121.1(5) . . ?
C33 C32 C31 120.1(6) . . ?
C34 C33 C32 120.2(7) . . ?
C35 C34 C33 120.9(6) . . ?
C34 C35 C36 119.8(6) . . ?
C31 C36 C35 120.1(6) . . ?
C42 C41 C46 119.1(6) . . ?
C42 C41 P2 120.6(5) . . ?
C46 C41 P2 120.2(5) . . ?
C41 C42 C43 119.7(6) . . ?
C44 C43 C42 120.9(7) . . ?
C43 C44 C45 119.6(7) . . ?
C46 C45 C44 119.8(7) . . ?
C45 C46 C41 120.9(6) . . ?
C56 C51 C52 118.8(6) . . ?
C56 C51 P2 122.5(5) . . ?
C52 C51 P2 118.7(5) . . ?
C51 C52 C53 120.3(7) . . ?
C54 C53 C52 120.3(7) . . ?
C55 C54 C53 119.9(7) . . ?
C54 C55 C56 120.5(7) . . ?
C51 C56 C55 120.1(7) . . ?
C66 C61 C62 119.8(6) . . ?
C66 C61 P2 122.8(5) . . ?
C62 C61 P2 117.2(5) . . ?
C63 C62 C61 120.0(6) . . ?
C64 C63 C62 119.9(6) . . ?
C63 C64 C65 120.3(7) . . ?
C66 C65 C64 120.2(6) . . ?
C61 C66 C65 119.7(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au S1 2.289(2) . y
Au S2 2.300(2) . y
Au Cl1 2.316(2) . y
Au Cl2 2.329(2) . y
S1 C1 1.748(7) . y
S2 C1 1.743(7) . y
S3 C1 1.608(7) . y
P1 N 1.591(5) . ?
P1 C21 1.797(6) . ?
P1 C31 1.798(6) . ?
P1 C11 1.807(6) . ?
P2 N 1.581(5) . ?
P2 C41 1.790(6) . ?
P2 C61 1.799(6) . ?
P2 C51 1.804(6) . ?
C11 C12 1.376(9) . ?
C11 C16 1.388(8) . ?
C12 C13 1.388(9) . ?
C13 C14 1.393(10) . ?
C14 C15 1.373(10) . ?
C15 C16 1.379(9) . ?
C21 C26 1.389(8) . ?
C21 C22 1.396(8) . ?
C22 C23 1.379(9) . ?
C23 C24 1.376(10) . ?
C24 C25 1.379(10) . ?
C25 C26 1.390(9) . ?
C31 C36 1.396(8) . ?
C31 C32 1.405(9) . ?
C32 C33 1.384(9) . ?
C33 C34 1.378(9) . ?
C34 C35 1.370(10) . ?
C35 C36 1.403(8) . ?
C41 C42 1.382(8) . ?
C41 C46 1.394(8) . ?
C42 C43 1.386(8) . ?
C43 C44 1.378(10) . ?
C44 C45 1.384(10) . ?
C45 C46 1.372(8) . ?
C51 C56 1.377(9) . ?
C51 C52 1.378(9) . ?
C52 C53 1.383(9) . ?
C53 C54 1.361(11) . ?
C54 C55 1.357(10) . ?
C55 C56 1.385(9) . ?
C61 C66 1.379(8) . ?
C61 C62 1.400(8) . ?
C62 C63 1.382(9) . ?
C63 C64 1.368(10) . ?
C64 C65 1.392(9) . ?
C65 C66 1.379(9) . ?
