#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/95/2209531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209531
loop_
_publ_author_name
'Ulrike E. I. Horvath'
'Stephanie Cronje'
'Stefan D. Nogai'
'Helgard G. Raubenheimer'
_publ_section_title
;
 A second polymorph of
 (2-thiazolidinethionato)(triphenylphosphine)gold(I)
;
_journal_coeditor_code           HG2049
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1641
_journal_page_last               m1643
_journal_paper_doi               10.1107/S1600536806023166
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au (C3 H4 N S2) (C18 H15 P)]'
_chemical_formula_moiety         'C21 H19 Au N P S2'
_chemical_formula_sum            'C21 H19 Au N P S2'
_chemical_formula_weight         577.43
_chemical_name_systematic
;
(2-thiolidinethionato)(triphenylphosphine)gold(I)
;
_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                86.763(3)
_cell_angle_beta                 87.498(2)
_cell_angle_gamma                66.828(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8944(13)
_cell_length_b                   10.6804(16)
_cell_length_c                   11.4533(17)
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.722
_cell_measurement_theta_min      2.492
_cell_volume                     998.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-SEED (Atwood & Barbour, 2003; Barbour, 2001)
;
_computing_publication_material
;
X-SEED
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.662
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.3187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.391
_refine_diff_density_min         -1.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.049P)²+4.1532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3789
_reflns_number_total             4108
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2049.cif
_cod_data_source_block           I
_cod_database_code               2209531
_cod_database_fobs_code          2209531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Au Au1 0.28573(3) 0.38759(2) 0.078327(18) 0.01808(9) Uani d . 1
P P1 0.37744(18) 0.43714(15) 0.24274(13) 0.0180(3) Uani d . 1
S S1 0.2057(2) 0.33384(16) -0.09419(14) 0.0246(3) Uani d . 1
S S2 0.2837(3) 0.0811(2) 0.0644(2) 0.0526(5) Uani d . 1
N N1 0.2583(7) 0.0844(6) -0.1583(5) 0.0294(12) Uani d . 1
C C1 0.2497(7) 0.1602(6) -0.0739(5) 0.0227(12) Uani d . 1
C C3 0.3002(11) -0.0564(8) -0.1172(7) 0.0404(18) Uani d . 1
H H3 0.4120 -0.1133 -0.1452 0.048 Uiso calc R 1
H H4 0.2234 -0.0913 -0.1496 0.048 Uiso calc R 1
C C2 0.2918(11) -0.0672(10) 0.0142(8) 0.054(2) Uani d . 1
H H2 0.3896 -0.1440 0.0441 0.065 Uiso calc R 1
H H1 0.1933 -0.0833 0.0408 0.065 Uiso calc R 1
C C10 0.3140(7) 0.6174(6) 0.2676(5) 0.0195(11) Uani d . 1
C C15 0.1496(7) 0.7036(6) 0.2556(6) 0.0239(13) Uani d . 1
H H15 0.0737 0.6689 0.2303 0.029 Uiso calc R 1
C C14 0.0972(8) 0.8400(7) 0.2807(6) 0.0270(14) Uani d . 1
H H14 -0.0152 0.8980 0.2745 0.032 Uiso calc R 1
C C13 0.2073(8) 0.8921(6) 0.3146(6) 0.0268(13) Uani d . 1
H H13 0.1704 0.9852 0.3329 0.032 Uiso calc R 1
C C12 0.3729(8) 0.8074(7) 0.3219(6) 0.0299(14) Uani d . 1
H H12 0.4494 0.8436 0.3429 0.036 Uiso calc R 1
C C11 0.4258(7) 0.6707(6) 0.2986(6) 0.0248(13) Uani d . 1
H H11 0.5386 0.6133 0.3036 0.030 Uiso calc R 1
C C16 0.3130(7) 0.3641(6) 0.3728(5) 0.0189(11) Uani d . 1
C C21 0.2389(7) 0.4411(7) 0.4688(5) 0.0237(13) Uani d . 1
H H21 0.2162 0.5358 0.4666 0.028 Uiso calc R 1
C C20 0.1979(7) 0.3787(7) 0.5683(5) 0.0253(13) Uani d . 1
H H20 0.1471 0.4311 0.6340 0.030 Uiso calc R 1
C C19 0.2311(7) 0.2409(7) 0.5715(6) 0.0267(14) Uani d . 1
H H19 0.2040 0.1989 0.6399 0.032 Uiso calc R 1
C C18 0.3037(8) 0.1632(7) 0.4759(6) 0.0273(14) Uani d . 1
H H18 0.3262 0.0685 0.4785 0.033 Uiso calc R 1
C C17 0.3431(8) 0.2253(7) 0.3763(6) 0.0258(13) Uani d . 1
H H17 0.3910 0.1731 0.3099 0.031 Uiso calc R 1
C C4 0.5993(7) 0.3671(6) 0.2478(6) 0.0219(12) Uani d . 1
C C9 0.6864(8) 0.3740(6) 0.1449(6) 0.0243(13) Uani d . 1
H H9 0.6295 0.4100 0.0744 0.029 Uiso calc R 1
C C8 0.8553(8) 0.3286(7) 0.1449(7) 0.0315(15) Uani d . 1
H H8 0.9139 0.3346 0.0749 0.038 Uiso calc R 1
C C7 0.9384(8) 0.2748(7) 0.2468(7) 0.0329(16) Uani d . 1
H H7 1.0542 0.2436 0.2467 0.039 Uiso calc R 1
C C6 0.8538(8) 0.2658(7) 0.3493(7) 0.0334(16) Uani d . 1
H H6 0.9118 0.2276 0.4189 0.040 Uiso calc R 1
C C5 0.6829(8) 0.3132(7) 0.3502(6) 0.0265(13) Uani d . 1
H H5 0.6245 0.3084 0.4207 0.032 Uiso calc R 1
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'
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
P1 Au1 S1 176.96(5)
C10 P1 C4 105.1(3)
C10 P1 C16 106.0(3)
C4 P1 C16 104.7(3)
C10 P1 Au1 115.7(2)
C4 P1 Au1 112.7(2)
C16 P1 Au1 111.82(19)
C1 S1 Au1 103.2(2)
C2 S2 C1 92.4(4)
C1 N1 C3 111.3(6)
N1 C1 S2 116.2(5)
N1 C1 S1 122.7(5)
S2 C1 S1 121.0(4)
N1 C3 C2 110.7(7)
N1 C3 H3 109.5
C2 C3 H3 109.5
N1 C3 H4 109.5
C2 C3 H4 109.5
H3 C3 H4 108.1
C3 C2 S2 107.7(6)
C3 C2 H2 110.2
S2 C2 H2 110.2
C3 C2 H1 110.2
S2 C2 H1 110.2
H2 C2 H1 108.5
C11 C10 C15 119.6(6)
C11 C10 P1 121.3(5)
C15 C10 P1 119.0(5)
C14 C15 C10 119.8(6)
C14 C15 H15 120.1
C10 C15 H15 120.1
C13 C14 C15 120.5(6)
C13 C14 H14 119.8
C15 C14 H14 119.8
C14 C13 C12 119.8(6)
C14 C13 H13 120.1
C12 C13 H13 120.1
C11 C12 C13 120.1(6)
C11 C12 H12 119.9
C13 C12 H12 119.9
C12 C11 C10 120.1(6)
C12 C11 H11 120.0
C10 C11 H11 120.0
C21 C16 C17 119.6(6)
C21 C16 P1 122.1(5)
C17 C16 P1 118.3(5)
C16 C21 C20 119.8(6)
C16 C21 H21 120.1
C20 C21 H21 120.1
C19 C20 C21 120.1(6)
C19 C20 H20 120.0
C21 C20 H20 120.0
C20 C19 C18 120.7(6)
C20 C19 H19 119.7
C18 C19 H19 119.7
C19 C18 C17 119.3(6)
C19 C18 H18 120.3
C17 C18 H18 120.3
C18 C17 C16 120.5(6)
C18 C17 H17 119.7
C16 C17 H17 119.7
C5 C4 C9 119.6(6)
C5 C4 P1 122.5(5)
C9 C4 P1 117.8(5)
C8 C9 C4 120.4(6)
C8 C9 H9 119.8
C4 C9 H9 119.8
C7 C8 C9 119.9(6)
C7 C8 H8 120.1
C9 C8 H8 120.1
C8 C7 C6 120.4(6)
C8 C7 H7 119.8
C6 C7 H7 119.8
C7 C6 C5 120.0(6)
C7 C6 H6 120.0
C5 C6 H6 120.0
C4 C5 C6 119.7(6)
C4 C5 H5 120.2
C6 C5 H5 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 P1 2.2535(15)
Au1 S1 2.3051(15)
P1 C10 1.817(6)
P1 C4 1.816(6)
P1 C16 1.817(6)
S1 C1 1.741(6)
S2 C2 1.689(11)
S2 C1 1.733(7)
N1 C1 1.277(8)
N1 C3 1.455(9)
C3 C2 1.503(11)
C3 H3 0.9900
C3 H4 0.9900
C2 H2 0.9900
C2 H1 0.9900
C10 C11 1.392(8)
C10 C15 1.396(8)
C15 C14 1.387(9)
C15 H15 0.9500
C14 C13 1.380(9)
C14 H14 0.9500
C13 C12 1.396(9)
C13 H13 0.9500
C12 C11 1.384(9)
C12 H12 0.9500
C11 H11 0.9500
C16 C21 1.390(8)
C16 C17 1.397(9)
C21 C20 1.394(9)
C21 H21 0.9500
C20 C19 1.381(10)
C20 H20 0.9500
C19 C18 1.387(9)
C19 H19 0.9500
C18 C17 1.388(9)
C18 H18 0.9500
C17 H17 0.9500
C4 C5 1.387(9)
C4 C9 1.397(8)
C9 C8 1.385(9)
C9 H9 0.9500
C8 C7 1.380(10)
C8 H8 0.9500
C7 C6 1.385(11)
C7 H7 0.9500
C6 C5 1.401(9)
C6 H6 0.9500
C5 H5 0.9500
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
C3 N1 C1 S2 -1.5(8)
C3 N1 C1 S1 178.8(5)
C2 S2 C1 N1 -6.3(6)
C2 S2 C1 S1 173.4(5)
Au1 S1 C1 N1 -163.6(5)
Au1 S1 C1 S2 16.7(4)
C1 N1 C3 C2 10.1(9)
N1 C3 C2 S2 -14.1(9)
C1 S2 C2 C3 11.1(6)
C4 P1 C10 C11 -7.4(6)
C16 P1 C10 C11 103.1(5)
Au1 P1 C10 C11 -132.4(5)
C4 P1 C10 C15 172.7(5)
C16 P1 C10 C15 -76.8(5)
Au1 P1 C10 C15 47.7(5)
C11 C10 C15 C14 -3.5(9)
P1 C10 C15 C14 176.3(5)
C10 C15 C14 C13 1.7(10)
C15 C14 C13 C12 1.0(10)
C14 C13 C12 C11 -1.9(11)
C13 C12 C11 C10 0.0(10)
C15 C10 C11 C12 2.7(10)
P1 C10 C11 C12 -177.2(5)
C10 P1 C16 C21 -3.1(6)
C4 P1 C16 C21 107.7(5)
Au1 P1 C16 C21 -129.9(4)
C10 P1 C16 C17 178.5(5)
C4 P1 C16 C17 -70.7(5)
Au1 P1 C16 C17 51.6(5)
C17 C16 C21 C20 1.1(9)
P1 C16 C21 C20 -177.4(4)
C16 C21 C20 C19 0.1(9)
C21 C20 C19 C18 -0.7(9)
C20 C19 C18 C17 0.1(9)
C19 C18 C17 C16 1.2(9)
C21 C16 C17 C18 -1.7(9)
P1 C16 C17 C18 176.8(5)
C10 P1 C4 C5 91.4(6)
C16 P1 C4 C5 -20.0(6)
Au1 P1 C4 C5 -141.7(5)
C10 P1 C4 C9 -85.8(5)
C16 P1 C4 C9 162.8(5)
Au1 P1 C4 C9 41.0(5)
C5 C4 C9 C8 -0.6(9)
P1 C4 C9 C8 176.7(5)
C4 C9 C8 C7 0.8(10)
C9 C8 C7 C6 0.0(10)
C8 C7 C6 C5 -0.8(10)
C9 C4 C5 C6 -0.2(9)
P1 C4 C5 C6 -177.4(5)
C7 C6 C5 C4 0.9(10)
