"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_4102718
_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         'C38 H40 Au Cu2 N12, 2(C2 H3 N), 3(F6 P)'
_chemical_formula_sum            'C42 H46 Au Cu2 F18 N14 P3'
_chemical_formula_weight         1505.9
_chemical_name_common            1.2AN
_chemical_name_systematic
; 
Tetrakis(acetonitrile-1\kN)bis{\h^3^-\m~3~-1,3-bis[(2-pyridyl-1\kN)methyl]-
1<i>H</i>-imidazol-2-ylidene-2\kC}dicopper(I) gold(I)
 tris(hexafluorophosphate) acetonitrile disolvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 106.354(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9958(2)
_cell_length_b                   19.8135(5)
_cell_length_c                   12.3023(2)
_cell_measurement_reflns_used    8009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.186
_cell_measurement_theta_min      2.684
_cell_volume                     2805.69(10)
_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 0.990
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f- and \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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23891
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.22
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.550
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0542P)^2^+7.9569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                6090
_reflns_number_total             7390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja104585q_si_003_2.cif
_cod_data_source_block           1x2MeCN
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4102718