Peripheral Fabrications of a Bis-Gold(III) Complex of [26]Hexaphyrin(1.1.1.1.1.1) and Aromatic versus Antiaromatic Effect on Two-Photon Absorption Cross Section
Shigeki Mori; Kil Suk Kim; Zin Seok Yoon; Su Bum Noh; Dongho Kim; Atsuhiro Osuka; Journal of the American Chemical Society 129 (2007) 11344–11345; doi:10.1021/ja0744908

data_4109945
_publ_section_title
;
 Peripheral Fabrications of a Bis-Gold(III) Complex of
 [26]Hexaphyrin(1.1.1.1.1.1) and Aromatic versus Antiaromatic Effect on
 Two-Photon Absorption Cross Section
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11344
_journal_page_last               11345
_journal_paper_doi               10.1021/ja0744908
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C73 H2 Au2 Br8 Cl11 F30 N6'
_chemical_formula_weight         2955.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                68.5870(10)
_cell_angle_beta                 88.4060(10)
_cell_angle_gamma                71.4240(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2156(13)
_cell_length_b                   17.4112(15)
_cell_length_c                   18.4238(16)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.39
_cell_volume                     4285.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49300
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    7.605
_exptl_absorpt_correction_T_max  0.3115
_exptl_absorpt_correction_T_min  0.0920
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             2754
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.890
_refine_diff_density_min         -4.296
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         19304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1229P)^2^+51.1448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                14898
_reflns_number_total             19304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0744908si20070619_085343.cif
_cod_data_source_block           0803mor
_cod_database_code               4109945