"On-Off" Au(I)...Cu(I) Interactions in a Au(NHC)2 Luminescent Vapochromic Sensor
Christoph E. Strasser; Vincent J. Catalano; Journal of the American Chemical Society 132 (2010) 10009–10011; doi:10.1021/ja104585q

data_4102717
_publ_contact_author_address
;
Department of Chemistry/0216
University of Nevada, Reno
1664 No. Virginia St.
Reno, NV 89557
U.S.A.
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_fax         1(775)7846804
_publ_contact_author_name        'Catalano, Vincent J.'
_publ_contact_author_phone       1(775)7841329
_publ_section_title
;
 "On-Off" Au(I)...Cu(I) Interactions in a Au(NHC)2 Luminescent Vapochromic
 Sensor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10009
_journal_page_last               10011
_journal_paper_doi               10.1021/ja104585q
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C32 H36 Au Cu2 N8 O2, 2(C4 H10 O), 3(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C42 H64 Au Cu2 F18 N8 O6 P3'
_chemical_formula_weight         1535.97
_chemical_name_common            2.2MeOH.Et2O
_chemical_name_systematic
; 
Bis{\h^3^-\m~3~-1,3-bis[(2-pyridyl-1\kN)methyl]-
1<i>H</i>-imidazol-2-ylidene-2\kC}bis(methanol-1\kO)dicopper(I)
 gold(I) 2(<i>Au</i>---<i>Cu</i>) tris(hexafluorophosphate)
 methanol disolvate (diethyl ether) disolvate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9774(4)
_cell_length_b                   19.1174(6)
_cell_length_c                   27.1633(10)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.227
_cell_measurement_theta_min      2.267
_cell_volume                     5700.5(3)
_computing_cell_refinement       SAINT
_computing_data_collection       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w-scans
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40938
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+19.2039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                4004
_reflns_number_total             5843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja104585q_si_003_1.cif
_cod_data_source_block           2x2MeOHx2Et2O
_cod_database_code               4102717