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_4109946
_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            'C121.5 H56 Au2 Cl F30 N6 O1.5'
_chemical_formula_weight         2623.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 105.052(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.078(5)
_cell_length_b                   33.677(6)
_cell_length_c                   25.573(5)
_cell_measurement_reflns_used    5675
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.36
_cell_volume                     20857(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2435
_diffrn_reflns_av_sigmaI/netI    0.1593
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  0.7571
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       prism
_exptl_crystal_F_000             10272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.068
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         18372
_refine_ls_number_restraints     1058
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0847
_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^)+(0.0979P)^2^+370.0478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                10516
_reflns_number_total             18372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0744908si20070619_091508.cif
_cod_data_source_block           60124mo
_cod_original_cell_volume        20856(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C121.50 H56 Au2 Cl F30 N6 O1.50'
_cod_database_code               4109946