Modulation of Metallophilic Bonds: Solvent-Induced Isomerization and Luminescence Vapochromism of a Polymorphic Au-Cu Cluster
Igor O. Koshevoy; Yuh-Chia Chang; Antti J. Karttunen; Matti Haukka; Tapani Pakkanen; Pi-Tai Chou; Journal of the American Chemical Society 134 (2012) 6564–6567; doi:10.1021/ja3018994

data_4117842
_publ_section_title
;
 Modulation of Metallophilic Bonds: Solvent-Induced Isomerization and
 Luminescence Vapochromism of a Polymorphic Au-Cu Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6564
_journal_page_last               6567
_journal_paper_doi               10.1021/ja3018994
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '2(C56 H72 Au4 Cu4 O8), 3(C7 H8)'
_chemical_formula_sum            'C133 H168 Au8 Cu8 O16'
_chemical_formula_weight         4106.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.870(4)
_cell_angle_beta                 110.220(4)
_cell_angle_gamma                90.562(4)
_cell_formula_units_Z            2
_cell_length_a                   15.3186(12)
_cell_length_b                   20.9450(17)
_cell_length_c                   21.9478(16)
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.36
_cell_volume                     6513.8(9)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97658
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    10.304
_exptl_absorpt_correction_T_max  0.3477
_exptl_absorpt_correction_T_min  0.1827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_description       block
_exptl_crystal_F_000             3916
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         8.714
_refine_diff_density_min         -6.138
_refine_diff_density_rms         0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         22798
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+752.4922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                17864
_reflns_number_total             22798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3018994_si_002_2.cif
_cod_data_source_block           1c
_cod_database_code               4117842