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_4116097
_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            'C12 H16 Au N S'
_chemical_formula_weight         403.28
_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                89.0530(10)
_cell_angle_beta                 80.5330(10)
_cell_angle_gamma                69.0710(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5295(4)
_cell_length_b                   7.6073(5)
_cell_length_c                   16.6967(12)
_cell_measurement_temperature    223(2)
_cell_volume                     646.39(8)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7402
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    11.510
_exptl_absorpt_correction_T_max  0.6560
_exptl_absorpt_correction_T_min  0.0910
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.0039(8)
_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   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0433
_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/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                2466
_reflns_number_total             3095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000973z_1.cif
_cod_data_source_block           2a
_cod_database_code               4116097