Aromatic and Antiaromatic Gold(III) Hexaphyrins with Multiple Gold-Carbon Bonds
Shigeki Mori; Atsuhiro Osuka; Journal of the American Chemical Society 127 (2005) 8030–8031; doi:10.1021/ja051662x

data_4111739
_publ_section_title
;
 Aromatic and Antiaromatic Gold(III) Hexaphyrins with Multiple Gold-Carbon
 Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8030
_journal_page_last               8031
_journal_paper_doi               10.1021/ja051662x
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C66 H11 Au F30 N6'
_chemical_formula_sum            'C66 H11 Au F30 N6'
_chemical_formula_weight         1654.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 90.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.427(6)
_cell_length_b                   24.541(15)
_cell_length_c                   19.626(11)
_cell_measurement_temperature    123(2)
_cell_volume                     5504(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_sigmaI/netI    0.2613
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46629
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_description       prism
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         11959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                4983
_reflns_number_total             11959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051662xsi20050321_053303.cif
_cod_data_source_block           f526au1
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4111739