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_1518531
_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
'C78 H28 F20 N6 S6, 0.51(C7 H16), C7, 1.89(C H2 Cl2) '
_chemical_formula_sum            'C87.05 H40.13 Cl3.96 F20 N6 S6'
_chemical_formula_weight         1882.68
_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
;
2014-09-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 131.613(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.998(16)
_cell_length_b                   12.402(3)
_cell_length_c                   35.242(11)
_cell_measurement_reflns_used    8057
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.2
_cell_volume                     16338(8)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            51126
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         6.72
_exptl_absorpt_coefficient_mu    3.592
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.3275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7582
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         14008
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+116.5793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                13144
_reflns_number_total             14008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc03394a2.cif
_cod_data_source_block           40127hm
_cod_depositor_comments
'Adding full bibliography for 1518530--1518532.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1518531