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_4111740
_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         'C74 H8 Au2 Cl2 F30 N6'
_chemical_formula_sum            'C74 H8 Au2 Cl2 F30 N6'
_chemical_formula_weight         2015.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.983(7)
_cell_length_b                   26.930(10)
_cell_length_c                   28.196(10)
_cell_measurement_reflns_used    8372
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.39
_cell_volume                     13655(9)
_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 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            79778
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    4.504
_exptl_absorpt_correction_T_max  0.6615
_exptl_absorpt_correction_T_min  0.3989
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       prism
_exptl_crystal_F_000             7648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         6.467
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         15927
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+105.6732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                11938
_reflns_number_total             15927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051662xsi20050321_053327.cif
_cod_data_source_block           f5_6_au
_cod_original_cell_volume        13654(9)
_cod_database_code               4111740