Switchable π-electronic network of bis(α-oligothienyl)-substituted hexaphyrins between helical versus rectangular circuit
Oh, Juwon; Mori, Hirotaka; Sung, Young Mo; Kim, Woojae; Osuka, Atsuhiro; Kim, Dongho; Chem. Sci. 7 (2016) 2239–; doi:10.1039/C5SC04263A

data_1540659
_publ_section_title
;
 Switchable \p-electronic network of bis(\a-oligothienyl)-substituted
 hexaphyrins between helical versus rectangular circuit
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2239
_journal_paper_doi               10.1039/C5SC04263A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'C70 H22 F20 N6 S4, C16 N, C16 H36 N, 0.55(C4 O), 0.9(O)'
_chemical_formula_sum            'C104.2 H58 F20 N8 O1.45 S4'
_chemical_formula_weight         1953.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-17 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.716(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   56.36(2)
_cell_length_b                   9.525(3)
_cell_length_c                   42.145(18)
_cell_measurement_reflns_used    1901
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      65.8
_cell_measurement_theta_min      31.2
_cell_volume                     19649(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            65283
_diffrn_reflns_theta_full        68.15
_diffrn_reflns_theta_max         68.15
_diffrn_reflns_theta_min         6.56
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.7321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8198
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, diethylether'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         17671
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.2087
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.3403
_reflns_number_gt                7689
_reflns_number_total             17671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04263a2.cif
_cod_data_source_block           0503hm
_cod_depositor_comments          'Adding full bibliography for 1540659.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C104.20 H58 F20 N8 O1.45 S4'
_cod_database_code               1540659