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_4114232
_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
;
3(C85 H98 N8 O3 Zn2), 6.7(C6 H5 Cl), 3(C H4 O), 0.3(O H2)
;
_chemical_formula_sum            'C298.2 H346.8 Cl6.7 N24 O12.3 Zn6'
_chemical_formula_weight         5093.99
_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                74.971(5)
_cell_angle_beta                 88.762(6)
_cell_angle_gamma                59.955(4)
_cell_formula_units_Z            2
_cell_length_a                   22.740(4)
_cell_length_b                   22.735(3)
_cell_length_c                   30.569(5)
_cell_measurement_reflns_used    29460
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     13101(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9812
_diffrn_measured_fraction_theta_max 0.9812
_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  0.048
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10690
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.8547
_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    1.291
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5392.60
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.30
_refine_ls_goodness_of_fit_ref   1.853
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     3090
_refine_ls_number_reflns         58994
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.0010
_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         0.1400
_reflns_number_gt                41070
_reflns_number_total             58994
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            ja036203fsi20030718_105938_1.cif
_cod_data_source_block           '__syn-3-Zn(syn-3-Zn/6.7PhCl/6MeOH/0.3H2O)'
_cod_original_cell_volume        13101.4(36)
_cod_original_sg_symbol_Hall     '-P 1       '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C298.20 H346.80 Cl6.70 N24 O12.30 Zn6 '
_cod_database_code               4114232