Solvent-Assisted Spontaneous Resolution of a 16-Membered Ring Containing Gold(I) Showing Short Au...Au Aurophilic Interaction and a Figure-Eight Conformation
Tünde Tunyogi; Andrea Deák; Gábor Tárkányi; Péter Király; Gábor Pálinkás; Inorganic Chemistry 47 (2008) 2049–2055; doi:10.1021/ic702059v

data_4304546
_publ_contact_author_address
; Institute of Structural Chemistry,
  Chemical Research Center of the Hungarian Academy of Sciences,
  H-1525 Budapest,
  P.O.Box 17,
  Hungary
;
_publ_contact_author_email       deak@chemres.hu
_publ_contact_author_fax         00-36-1-438-1143
_publ_contact_author_name        'Andrea De\'ak'
_publ_contact_author_phone       00-36-1-438-1161/327
_publ_section_title
;
Solvent-Assisted Spontaneous Resolution of a 16-Membered Ring Containing
Gold(I) Showing Short Au...Au Aurophilic Interaction and a Figure-Eight
Conformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2049
_journal_page_last               2055
_journal_paper_doi               10.1021/ic702059v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C72 H54 Au2 N2 O2 P4, 4(C2 H3 N), 2(N O3)'
_chemical_formula_sum            'C80 H66 Au2 N8 O8 P4'
_chemical_formula_weight         1785.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.665(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.985(5)
_cell_length_b                   15.655(3)
_cell_length_c                   22.109(4)
_cell_measurement_reflns_used    50512
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      3.05
_cell_volume                     7209(3)
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'R Axis Rapid'
_diffrn_measurement_method       'phi and omega 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  0.1296
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55823
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.218
_exptl_absorpt_correction_T_max  0.4276
_exptl_absorpt_correction_T_min  0.4276
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboidal
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0000P)^2^+211.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                5402
_reflns_number_total             6358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702059v-file003_2.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4304546