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_4119518
_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            'C55 H72 Au B9 N2 O P2 S'
_chemical_formula_weight         1165.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.46400(10)
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_cell_length_c                   20.8186(3)
_cell_measurement_reflns_used    23552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7609
_cell_measurement_theta_min      4.2380
_cell_volume                     5563.46(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53591
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_T_max  0.6064
_exptl_absorpt_correction_T_min  0.3881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       prism
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment
'mixed (BH atoms located in the Fourier map and others are constr)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+6.6153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                9394
_reflns_number_total             10293
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja401523x_si_001.cif
_cod_data_source_block           c279
_cod_database_code               4119518