Blue-Emitting Dinuclear N-heterocyclic Dicarbene Gold(I) Complex Featuring a Nearly Unit Quantum Yield
Marco Baron; Cristina Tubaro; Andrea Biffis; Marino Basato; Claudia Graiff; Albert Poater; Luigi Cavallo; Nicola Armaroli; Gianluca Accorsi; Inorganic Chemistry 51 (2012) 1778–1784; doi:10.1021/ic2020786

data_4328221
_publ_contact_author_address
;Dipartimento di Chimica GIAF
Universit\`a di Parma
43100 Parma, Italy
;
_publ_contact_author_email       claudia.graiff@unipr.it
_publ_contact_author_fax         390521905557
_publ_contact_author_name        'Claudia Graiff'
_publ_contact_author_phone       390521905428
_publ_section_title
;
 Blue-Emitting Dinuclear N-heterocyclic Dicarbene Gold(I) Complex
 Featuring a Nearly Unit Quantum Yield
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1778
_journal_page_last               1784
_journal_paper_doi               10.1021/ic2020786
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C22 H32 Au2 N8, 2(F6 P)'
_chemical_formula_sum            'C22 H32 Au2 F12 N8 P2'
_chemical_formula_weight         1092.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           153
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 32 1 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.0147(7)
_cell_length_b                   12.0147(7)
_cell_length_c                   19.406(2)
_cell_measurement_reflns_used    299
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2426.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II BRUKER'
_diffrn_measurement_method       'omega scan'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39377
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.258
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3678
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_description       prism
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0263P)^2^+0.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                4372
_reflns_number_total             4984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020786_si_002.cif
_cod_data_source_block           Au_BT
_cod_original_cell_volume        2426.0(4)
_cod_original_sg_symbol_H-M      'P 3 21 2'
_cod_database_code               4328221