Synthesis, Reactions, and Electronic Properties of 16 π-Electron Octaisobutyltetraphenylporphyrin
Yohsuke Yamamoto; Yusuke Hirata; Megumi Kodama; Torahiko Yamaguchi; Shiro Matsukawa; Kin-ya Akiba; Daisuke Hashizume; Fujiko Iwasaki; Atsuya Muranaka; Masanobu Uchiyama; Ping Chen; Karl M. Kadish; Nagao Kobayashi; Journal of the American Chemical Society 132 (2010) 12627–12638; doi:10.1021/ja102817a

data_4103039
_publ_contact_author             'Prof. Yohsuke Yamamoto'
_publ_contact_author_email       yyama@sci.hiroshima-u.ac.jp
_publ_section_title
;
 Synthesis, Reactions, and Electronic Properties of 16 \p-Electron
 Octaisobutyltetraphenylporphyrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12627
_journal_page_last               12638
_journal_paper_doi               10.1021/ja102817a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C79 H98 Cl6 Cu N4'
_chemical_formula_weight         1379.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 117.3381(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5658(4)
_cell_length_b                   27.0237(7)
_cell_length_c                   18.0130(4)
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7595.6(3)
_computing_cell_refinement       'Rigaku SCXmini'
_computing_data_collection       'Rigaku SCXmini'
_computing_data_reduction        'Rigaku SCXmini'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78218
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8542
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         17403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0688P)^2^+13.1144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                12578
_reflns_number_total             17403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102817a_si_003.cif
_cod_data_source_block           OiBTPPPd
_cod_database_code               4103039