Electropolymerization of an N-Heterocyclic Carbene-Gold(I) Complex
Adam B. Powell; Christopher W. Bielawski; Alan H. Cowley; Journal of the American Chemical Society 131 (2009) 18232–18233; doi:10.1021/ja908969q

data_4105513
_publ_section_title
;
 Electropolymerization of an N-Heterocyclic Carbene-Gold(I) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18232
_journal_page_last               18233
_journal_paper_doi               10.1021/ja908969q
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C39 H36 Au Cl N2 S4'
_chemical_formula_weight         893.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/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                 95.816(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.529(4)
_cell_length_b                   6.2720(8)
_cell_length_c                   36.401(5)
_cell_measurement_reflns_used    24224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     7388.4(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            22818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       needles
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.849
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+3.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                4458
_reflns_number_total             6492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908969q_si_003.cif
_cod_data_source_block           6
_cod_original_cell_volume        7388.5(16)
_cod_database_code               4105513