Supramolecular Assemblies and Redox Modulation of Pyromellitic Diimide-Based Cyclophane via Noncovalent Interactions with Naphthol
Shin-ichiro Kato; Taisuke Matsumoto; Keiko Ideta; Toshiaki Shimasaki; Kenta Goto; Teruo Shinmyozu; Journal of Organic Chemistry 71 (2006) 4723–4733; doi:10.1021/jo0600196

data_4021753
_publ_contact_author_address
;
Institute for Materials Chemistry and Engineering (IMCE),
6-10-1 Higashi-ku, Fukuoka 812-8581, Japan
;
_publ_contact_author_email       shinmyo@ms.ifoc.kyushu-u.ac.jp
_publ_contact_author_fax         '+81 92 642 2735'
_publ_contact_author_name        'Prof Teruo Shinmyozu'
_publ_contact_author_phone       '+81 92 642 2716'
_publ_section_title
;
 Supramolecular Assemblies and Redox Modulation of Pyromellitic
 Diimide-Based Cyclophane via Noncovalent Interactions with Naphthol
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4723
_journal_page_last               4733
_journal_paper_doi               10.1021/jo0600196
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C72 H68 N4 O14 '
_chemical_formula_sum            'C72 H68 N4 O14'
_chemical_formula_weight         1213.35
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.6339(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.061(4)
_cell_length_b                   24.011(10)
_cell_length_c                   15.935(7)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2984(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30122
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       79(34)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6719
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.7800\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                3525
_reflns_number_total             6719
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo0600196si20060419_064418_2.cif
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C72 H68 N4 O14 '
_cod_database_code               4021753