Phenothiazine-bridged cyclic porphyrin dimers as high-affinity hosts for fullerenes and linear array of c60 in self-assembled porphyrin nanotube.
Sakaguchi, Ken-Ichi; Kamimura, Takuya; Uno, Hidemitsu; Mori, Shigeki; Ozako, Shuwa; Nobukuni, Hirofumi; Ishida, Masatoshi; Tani, Fumito; The Journal of organic chemistry 79 (2014) 2980–2992; doi:10.1021/jo500034f

data_4029257
_publ_section_title
;
 Phenothiazine-bridged cyclic porphyrin dimers as high-affinity hosts for
 fullerenes and linear array of c60 in self-assembled porphyrin nanotube.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2980
_journal_page_last               2992
_journal_paper_doi               10.1021/jo500034f
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C122 H94 N14 O4 S2, C60'
_chemical_formula_sum            'C182 H94 N14 O4 S2'
_chemical_formula_weight         2604.85
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.281(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.794(19)
_cell_length_b                   32.47(5)
_cell_length_c                   17.79(3)
_cell_measurement_reflns_used    790
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      4.82
_cell_volume                     8408(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 14.706
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710410
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         1.163
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_diff_density_min         -0.210
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_refine_ls_number_restraints     1170
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0840P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                6540
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo500034f_si_002.cif
_cod_data_source_block           C60@H4-(Ptz)CPD
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029257.cif.
;
_cod_original_cell_volume        8410(22)
_cod_database_code               4029257
_shelxl_version_number           2013-2
_shelx_res_checksum              84728
_shelx_hkl_checksum              36306