Platonic Hexahedron Composed of Six Organic Faces with an Inscribed Au Cluster
Masanori Sakamoto; Daisuke Tanaka; Hironori Tsunoyama; Tatsuya Tsukuda; Yoshihiro Minagawa; Yutaka Majima; Toshiharu Teranishi; Journal of the American Chemical Society 134 (2012) 816–819; doi:10.1021/ja209634g

data_4117293
_publ_section_title
;
 Platonic Hexahedron Composed of Six Organic Faces with an Inscribed Au
 Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              816
_journal_page_last               819
_journal_paper_doi               10.1021/ja209634g
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C56 H46 N4 O4 S4'
_chemical_formula_weight         967.21
_chemical_name_systematic
; 
 5,10,15,20-Tetrakis[2-(acetylthiomethyl)phenyl]porphyrin 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 118.268(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3140(9)
_cell_length_b                   26.8520(16)
_cell_length_c                   15.6050(8)
_cell_measurement_reflns_used    38627
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.12
_cell_volume                     4913.6(5)
_computing_cell_refinement       'HKL scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        Denzo
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'MacScience DIP2030 Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38627
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0995P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                5099
_reflns_number_total             8676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209634g_si_001.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4117293