Aurophilicity in Action: Fine-Tuning the Gold(I)-Gold(I) Distance in the Excited State To Modulate the Emission in a Series of Dinuclear Homoleptic Gold(I)-NHC Complexes.
Penney, Alexander A.; Sizov, Vladimir V.; Grachova, Elena V.; Krupenya, Dmitry V.; Gurzhiy, Vladislav V.; Starova, Galina L.; Tunik, Sergey P.; Inorganic chemistry 55 (2016) 4720–4732; doi:10.1021/acs.inorgchem.5b02722

data_4347097
_publ_section_title
;
 Aurophilicity in Action: Fine-Tuning the Gold(I)-Gold(I) Distance in the
 Excited State To Modulate the Emission in a Series of Dinuclear
 Homoleptic Gold(I)-NHC Complexes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4720
_journal_page_last               4732
_journal_paper_doi               10.1021/acs.inorgchem.5b02722
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H52 Au2 N8, 2(Br), 2(C O)'
_chemical_formula_sum            'C62 H60 Au2 Br2 N8 O2'
_chemical_formula_weight         1502.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-11
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.9551(5)
_cell_length_b                   20.1960(4)
_cell_length_c                   27.3545(6)
_cell_measurement_reflns_used    10533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5220
_cell_measurement_theta_min      3.2285
_cell_volume                     11024.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9954
_diffrn_measurement_details
;
  1 omega  -13.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000 -180.0000 49

  2 omega -104.00  -56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  178.0000  -90.0000 48

  3 omega  -50.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000  -30.0000 80

  4 omega   56.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537 -178.0000    0.0000 33

  5 omega   42.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 56

  6 omega   58.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   30.0000 27

  7 omega   53.00   94.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 41

  8 omega   69.00  105.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  -60.0000 36

  9 omega   43.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 48

 10 omega   67.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 47

 11 omega   56.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 32

 12 omega   39.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 25

 13 omega   54.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 44

 14 omega  107.00  142.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   30.0000 35

 15 omega   57.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 40
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0492725000
_diffrn_orient_matrix_UB_12      0.0430440000
_diffrn_orient_matrix_UB_13      0.0295129000
_diffrn_orient_matrix_UB_21      0.0509309000
_diffrn_orient_matrix_UB_22      0.0038536000
_diffrn_orient_matrix_UB_23      0.0422347000
_diffrn_orient_matrix_UB_31      0.0306398000
_diffrn_orient_matrix_UB_32      0.0627879000
_diffrn_orient_matrix_UB_33      -0.0228438000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18474
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.320
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.493
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0971
_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^)+(0.1993P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                7610
_reflns_number_total             8123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02722_si_002.cif
_cod_data_source_block           Compound_5
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               4347097
_chemical_oxdiff_formula         'au2 n8 c60 br2 h52'
_reflns_odcompleteness_completeness 93.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95