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_4114234
_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         'C18 H18 O2 '
_chemical_formula_sum            'C18 H18 O2'
_chemical_formula_weight         266.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.812(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.572(1)
_cell_length_b                   15.191(1)
_cell_length_c                   12.7036(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      12.0
_cell_volume                     1263.8(2)
_computing_cell_refinement       'Rigaku AFC5R'
_computing_data_collection       'Rigaku AFC5R'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       w-2q
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3279
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   psi
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       360.2(1)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.861
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2910
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                2200
_reflns_number_total             2910
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            ja036203fsi20030718_105938_3.cif
_cod_data_source_block           '_IntramolecularPhotoadduct'
_cod_original_cell_volume        1263.8(3)
_cod_original_formula_sum        'C18 H18 O2 '
_cod_database_code               4114234