Hexagonal Columnar Porphyrin Assembly by Unique Trimeric Complexation of a Porphyrin Dimer with π-π Stacking: Remarkable Thermal Behavior in a Solid
Hidemitsu Uno; Akane Masumoto; Noboru Ono; Journal of the American Chemical Society 125 (2003) 12082–12083; doi:10.1021/ja036203f

data_4114233
_publ_contact_author_email       uno@dpc.ehime-u.ac.jp
_publ_contact_author_fax         +81-89-927-9660
_publ_contact_author_name        'Dr Hidemitsu Uno'
_publ_contact_author_phone       +81-89-927-9670
_publ_section_title
;
 Hexagonal Columnar Porphyrin Assembly by Unique Trimeric Complexation of
 a Porphyrin Dimer with \p-\p Stacking: Remarkable Thermal Behavior in a
 Solid
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12082
_journal_page_last               12083
_journal_paper_doi               10.1021/ja036203f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C94 H104 N10 O2 Zn2, C6 H6 '
_chemical_formula_sum            'C100 H110 N10 O2 Zn2'
_chemical_formula_weight         1614.79
_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'
_cell_angle_alpha                89.477(7)
_cell_angle_beta                 85.161(7)
_cell_angle_gamma                86.061(7)
_cell_formula_units_Z            1
_cell_length_a                   10.093(2)
_cell_length_b                   12.653(2)
_cell_length_c                   16.267(3)
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2065.1(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9725
_diffrn_measured_fraction_theta_max 0.9725
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42250
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       platelet
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.14
_refine_diff_density_min         -0.91
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9204
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0088Fo^2^ + 1.0000s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                7872
_reflns_number_total             9205
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            ja036203fsi20030718_105938_2.cif
_cod_data_source_block           '__anti-3-Zn(anti-3-Zn/2C5H5N/PhH)'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C100 H110 N10 O2 Zn2 '
_cod_database_code               4114233