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_4347096
_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_formula_moiety
'C58 H48 Au2 N8, C2 H6 O S, 0.75(C H4 O), 2(Br)'
_chemical_formula_sum            'C60.75 H57 Au2 Br2 N8 O1.75 S'
_chemical_formula_weight         1512.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_cell_angle_alpha                70.993(4)
_cell_angle_beta                 70.581(5)
_cell_angle_gamma                80.539(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3949(8)
_cell_length_b                   14.9651(6)
_cell_length_c                   15.6435(6)
_cell_measurement_reflns_used    7000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1780
_cell_measurement_theta_min      3.0050
_cell_volume                     2790.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -93.00  -35.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000  -60.0000 58

  2 omega  -25.00   21.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000  120.0000 46

  3 omega  -25.00   21.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000   60.0000 46

  4 omega  -48.00   87.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152    0.0000 -150.0000 135

  5 omega  -23.00   44.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -38.0000  150.0000 67

  6 omega    9.00   61.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -99.0000  -60.0000 52
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0493598000
_diffrn_orient_matrix_UB_12      0.0231301000
_diffrn_orient_matrix_UB_13      0.0184319000
_diffrn_orient_matrix_UB_21      -0.0268454000
_diffrn_orient_matrix_UB_22      -0.0327223000
_diffrn_orient_matrix_UB_23      -0.0072464000
_diffrn_orient_matrix_UB_31      -0.0028229000
_diffrn_orient_matrix_UB_32      -0.0302858000
_diffrn_orient_matrix_UB_33      0.0461897000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19847
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.624
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       prism
_exptl_crystal_F_000             1471
_exptl_crystal_size_max          0.1421
_exptl_crystal_size_mid          0.0979
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9801
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7316
_reflns_number_total             9801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02722_si_002.cif
_cod_data_source_block           Compound_4
_cod_database_code               4347096
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-H2
 0.95 with sigma of 0.02
 O1-H2
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C60) = Uanis(C59)
4. Others
 Fixed Sof: O2(0.75) H2(0.75) C61(0.75) H61A(0.75) H61B(0.75) H61C(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C23(H23A,H23B), C37(H37A,H37B), C44(H44A,H44B),
 C52(H52A,H52B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
5.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C)
;