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_4115706
_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 H36 Au3 F6 N3 O3'
_chemical_formula_weight         1263.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.804(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3364(12)
_cell_length_b                   35.272(6)
_cell_length_c                   14.356(2)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.956
_cell_measurement_theta_min      3.4655
_cell_volume                     3660.6(10)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62086
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    12.063
_exptl_absorpt_correction_T_max  0.089582
_exptl_absorpt_correction_T_min  0.1964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   0.036891
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.167
_refine_diff_density_min         -2.429
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.00112(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                8147
_reflns_number_total             8978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016279g_s1_2.cif
_cod_data_source_block           jf11a
_cod_original_cell_volume        3660.7(10)
_cod_database_code               4115706