Luminescent Au(I)/Cu(I) Alkynyl Clusters with an Ethynyl Steroid and Related Aliphatic Ligands: An Octanuclear Au4Cu4 Cluster and Luminescence Polymorphism in Au3Cu2 Clusters
Gerald F. Manbeck; William W. Brennessel; Robert A. Stockland; Richard Eisenberg; Journal of the American Chemical Society 132 (2010) 12307–12318; doi:10.1021/ja103400e

data_4102996
_publ_section_title
;
 Luminescent Au(I)/Cu(I) Alkynyl Clusters with an Ethynyl Steroid and
 Related Aliphatic Ligands: An Octanuclear Au4Cu4 Cluster and Luminescence
 Polymorphism in Au3Cu2 Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12307
_journal_page_last               12318
_journal_paper_doi               10.1021/ja103400e
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C42 H54 Au3 Cu2 O6, C36 H30 N P2'
_chemical_formula_sum            'C78 H84 Au3 Cu2 N O6 P2'
_chemical_formula_weight         1911.38
_chemical_name_common            6a
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.724(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1668(12)
_cell_length_b                   16.0171(11)
_cell_length_c                   26.2354(18)
_cell_measurement_reflns_used    4011
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.29
_cell_measurement_theta_min      2.40
_cell_volume                     7007.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            171234
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.955
_exptl_absorpt_correction_T_max  0.4391
_exptl_absorpt_correction_T_min  0.3274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.250
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         37151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+3.3048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                24056
_reflns_number_total             37151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103400e_si_003_5.cif
_cod_data_source_block           6a
_cod_database_code               4102996