Chemistry and Optoelectronic Properties of Stacked Supramolecular Entities of Trinuclear Gold(I) Complexes Sandwiching Small Organic Acids
Manal A. Rawashdeh-Omary; Mohammad A. Omary; John P. Fackler; Rossana Galassi; Bianca R. Pietroni; Alfredo Burini; Journal of the American Chemical Society 123 (2001) 9689–9691; doi:10.1021/ja016279g

data_4115705
_publ_section_title
;
 Chemistry and Optoelectronic Properties of Stacked Supramolecular
 Entities of Trinuclear Gold(I) Complexes Sandwiching Small Organic Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9689
_journal_page_last               9691
_journal_paper_doi               10.1021/ja016279g
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C36 H29 Au3 N8'
_chemical_formula_weight         1164.57
_chemical_name_systematic
; 
 ? 
;
_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                106.249(5)
_cell_angle_beta                 107.005(5)
_cell_angle_gamma                94.076(5)
_cell_formula_units_Z            2
_cell_length_a                   11.581(5)
_cell_length_b                   11.688(5)
_cell_length_c                   13.572(5)
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.0815
_cell_measurement_theta_min      2.373
_cell_volume                     1663.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         normal-focus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23901
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    13.240
_exptl_absorpt_correction_T_max  0.266069
_exptl_absorpt_correction_T_min  0.164737
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.296
_refine_diff_density_min         -2.686
_refine_diff_density_rms         0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                6540
_reflns_number_total             7716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016279g_s1_1.cif
_cod_data_source_block           jf13
_cod_database_code               4115705