5,20-Bis(α-oligothienyl)-substituted [26]hexaphyrins possessing electronic circuits strongly perturbed by meso-oligothienyl substituents
Mori, Hirotaka; Suzuki, Masaaki; Kim, Woojae; Lim, Jong Min; Kim, Dongho; Osuka, Atsuhiro; Chem. Sci. 6 (2015) 1696–; doi:10.1039/C4SC03394A

data_1518530
_publ_section_title
;
 5,20-Bis(\a-oligothienyl)-substituted [26]hexaphyrins possessing
 electronic circuits strongly perturbed by meso-oligothienyl substituents
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1696
_journal_paper_doi               10.1039/C4SC03394A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'2(C70 H24 F20 N6 S4), 1.82(C6 H14), 1.10(C H2 Cl2) '
_chemical_formula_sum            'C152.05 H75.74 Cl2.21 F40 N12 S8'
_chemical_formula_weight         3165.36
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                67.38(2)
_cell_angle_beta                 77.21(2)
_cell_angle_gamma                65.257(13)
_cell_formula_units_Z            2
_cell_length_a                   18.9073(16)
_cell_length_b                   20.7452(6)
_cell_length_c                   21.091(2)
_cell_measurement_reflns_used    7188
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.1
_cell_volume                     6917.2(15)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87882
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         6.64
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3195
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2233
_refine_ls_number_reflns         23494
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+11.7513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                21082
_reflns_number_total             23494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc03394a2.cif
_cod_data_source_block           31226h
_cod_depositor_comments
'Adding full bibliography for 1518530--1518532.cif.'
_cod_original_cell_volume        6917.2(9)
_cod_database_code               1518530