A third polymorph of (2-thiazolidinethionato)(triphenylphosphine)gold(I)
Ulrike E. I. Horvath; Helgard G. Raubenheimer; Acta Crystallographica Section E 62 (2006) m1644–m1645; doi:10.1107/S1600536806023178

data_2209532
_publ_section_title
;
 A third polymorph of
 (2-thiazolidinethionato)(triphenylphosphine)gold(I)
;
_journal_coeditor_code           HG2050
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1644
_journal_page_last               m1645
_journal_paper_doi               10.1107/S1600536806023178
_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                71.411(2)
_cell_angle_beta                 75.984(2)
_cell_angle_gamma                68.848(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2258(11)
_cell_length_b                   11.0179(15)
_cell_length_c                   12.1641(17)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.877
_cell_measurement_theta_min      2.683
_cell_volume                     964.4(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10322
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.932
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.304915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.988
_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          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.772
_refine_diff_density_min         -2.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0413
_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/[\s^2^(Fo^2^)+(0.0333P)^2^+4.2376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3596
_reflns_number_total             3924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2050.cif
_cod_data_source_block           I
_cod_database_code               2209532
_cod_database_fobs_code          2209532