A Single-Component Molecular Metal Based on a Thiazole Dithiolate Gold Complex
Nadine Tenn; Nathalie Bellec; Olivier Jeannin; Lidia Piekara-Sady; Pascale Auban-Senzier; Jorge Íñiguez; Enric Canadell; Dominique Lorcy; Journal of the American Chemical Society 131 (2009) 16961–16967; doi:10.1021/ja907426s

data_4105374
_publ_section_title
;
 A Single-Component Molecular Metal Based on a Thiazole Dithiolate Gold
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16961
_journal_page_last               16967
_journal_paper_doi               10.1021/ja907426s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C10 H10 Au N2 S8'
_chemical_formula_sum            'C10 H10 Au N2 S8'
_chemical_formula_weight         611.65
_chemical_name_common            AuEtthiazdt2neutral
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.524(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.060(2)
_cell_length_b                   4.0593(6)
_cell_length_c                   14.259(2)
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.86
_cell_volume                     812.3(2)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6119
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    10.075
_exptl_absorpt_correction_T_max  0.737647608
_exptl_absorpt_correction_T_min  0.383444717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_description       stick
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.817
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0302P)^2^+0.4113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                1546
_reflns_number_total             1823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907426s_si_002.cif
_cod_data_source_block           AuEtthiazdt2neutral
_cod_database_code               4105374