N-Heterocyclic Carbene Ligands as Modulators of Luminescence in Three-Coordinate Gold(I) Complexes with Spectacular Quantum Yields
Renso Visbal; Isaura Ospino; José M. López-de-Luzuriaga; Antonio Laguna; M. Concepción Gimeno; Journal of the American Chemical Society 135 (2013) 4712–4715; doi:10.1021/ja401523x

data_4119519
_publ_section_title
;
 N-Heterocyclic Carbene Ligands as Modulators of Luminescence in
 Three-Coordinate Gold(I) Complexes with Spectacular Quantum Yields
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4712
_journal_page_last               4715
_journal_paper_doi               10.1021/ja401523x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C47.5 H57 Au B9 Cl N2 P2'
_chemical_formula_weight         1047.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 118.381(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.3323(10)
_cell_length_b                   11.4375(2)
_cell_length_c                   22.6153(6)
_cell_measurement_reflns_used    20967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1859
_cell_measurement_theta_min      4.1657
_cell_volume                     9633.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0644
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37526
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    3.212
_exptl_absorpt_correction_T_max  0.6992
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       prism
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.284
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment
'mixed (BH located in the Fourier map and others constr)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8914
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0398P)^2^+66.8515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                8014
_reflns_number_total             8914
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja401523x_si_002.cif
_cod_data_source_block           c314
_cod_original_cell_volume        9633.7(4)
_cod_original_formula_sum        'C47.50 H57 Au B9 Cl N2 P2'
_cod_database_code               4119519