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_4347100
_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         'C62 H56 Au2 N8, 2(F6 P), 2.5(C3 H6 O)'
_chemical_formula_sum            'C70.5 H71 Au2 F12 N8 O2.5 P2'
_chemical_formula_weight         1754.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-05-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.140(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.0470(10)
_cell_length_b                   12.4775(3)
_cell_length_c                   20.7383(5)
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9240
_cell_measurement_theta_min      2.8850
_cell_volume                     6958.6(4)
_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
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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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega  -22.00   26.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   57.0000  120.0000 48

  2 omega   35.00   61.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  178.0000  150.0000 26

  3 omega  -23.00   52.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -99.0000 -150.0000 75

  4 omega   32.00   84.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152 -178.0000  120.0000 52

  5 omega  -21.00   38.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -77.0000  -90.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0041354000
_diffrn_orient_matrix_UB_12      -0.0547702000
_diffrn_orient_matrix_UB_13      -0.0069262000
_diffrn_orient_matrix_UB_21      0.0245405000
_diffrn_orient_matrix_UB_22      0.0039870000
_diffrn_orient_matrix_UB_23      0.0157835000
_diffrn_orient_matrix_UB_31      -0.0088004000
_diffrn_orient_matrix_UB_32      -0.0147264000
_diffrn_orient_matrix_UB_33      0.0297329000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17347
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.612
_exptl_absorpt_coefficient_mu    4.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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            'translucent colorless'
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.368
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7473
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0176P)^2^+32.5344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5398
_reflns_number_total             7473
_cod_data_source_file            ic5b02722_si_002.cif
_cod_data_source_block           Compound_9
_cod_original_cell_volume        6958.6(3)
_cod_original_formula_sum        'C70.50 H71 Au2 F12 N8 O2.50 P2'
_cod_database_code               4347100
_shelxl_version_number           2013-4
_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
2. Restrained distances
 C36-C35 = C32D-C34D = C33D-C32D
 1.45 with sigma of 0.02
 O1D-C32D
 1.25 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20)
Uanis(C33D) = Uanis(C32D) = Uanis(O1D) = Uanis(C34D)
Uanis(O1) = Uanis(O1D)
Uanis(C36) = Uanis(C35)
4. Others
 Fixed Sof: C35(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C34D(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) O1D(0.5) C32D(0.5) C33D(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) C34(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C33(0.5) H33D(0.5) H33E(0.5)
 H33F(0.5) C32(0.5) O1(0.5) O2(0.5) C37(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C25(H25A,H25B), C17(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C14(H14), C13(H13), C6(H6), C12(H12), C5(H5), C11(H11),
 C31(H31), C28(H28), C27(H27), C29(H29), C30(H30), C4(H4), C20(H20), C21(H21),
 C23(H23), C22(H22)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C34D(H34A,H34B,H34C), C33D(H33A,H33B,H33C), C34(H34D,
 H34E,H34F), C33(H33D,H33E,H33F)
;