Formation of a Novel Luminescent Form of Gold(I) Phenylthiolate via Self-Assembly and Decomposition of Isonitrilegold(I) Phenylthiolate Complexes
Robert E. Bachman; Sheri A. Bodolosky-Bettis; Shana C. Glennon; Scott A. Sirchio; Journal of the American Chemical Society 122 (2000) 7146–7147; doi:10.1021/ja000973z

data_4116098
_publ_section_title
;
 Formation of a Novel Luminescent Form of Gold(I) Phenylthiolate via
 Self-Assembly and Decomposition of Isonitrilegold(I) Phenylthiolate
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7146
_journal_page_last               7147
_journal_paper_doi               10.1021/ja000973z
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C14 H20 Au N S'
_chemical_formula_weight         431.34
_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                87.6570(10)
_cell_angle_beta                 87.1010(10)
_cell_angle_gamma                70.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4405(4)
_cell_length_b                   7.5603(5)
_cell_length_c                   18.7189(12)
_cell_measurement_temperature    173(2)
_cell_volume                     724.26(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8259
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    10.279
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.1047
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2715
_reflns_number_total             3440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000973z_2.cif
_cod_data_source_block           2b
_cod_database_code               4116098