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_4021752
_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_sum            'C58 H66 N6 O14'
_chemical_formula_weight         1071.19
_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                88.249(4)
_cell_angle_beta                 74.925(4)
_cell_angle_gamma                86.837(4)
_cell_formula_units_Z            1
_cell_length_a                   9.721(1)
_cell_length_b                   9.8697(6)
_cell_length_c                   14.583(1)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1348.7(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9594
_diffrn_measured_fraction_theta_max 0.9594
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11533
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5931
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                4436
_reflns_number_total             5931
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo0600196si20060419_064418_1.cif
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C58 H66 N6 O14 '
_cod_database_code               4021752