meso-Tris(oligo-2,5-thienylene)-substituted subporphyrins.
Hayashi, Shin-ya; Inokuma, Yasuhide; Osuka, Atsuhiro; Organic letters 12 (2010) 4148–4151; doi:10.1021/ol101746d

data_1503449
_publ_section_title
;
 meso-Tris(oligo-2,5-thienylene)-substituted subporphyrins.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4148
_journal_page_last               4151
_journal_paper_doi               10.1021/ol101746d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 B N3 O S6, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C40.5 H25 B Cl N3 O S6'
_chemical_formula_weight         808.26
_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
_cell_angle_alpha                67.579(18)
_cell_angle_beta                 79.680(17)
_cell_angle_gamma                79.989(15)
_cell_formula_units_Z            2
_cell_length_a                   7.424(3)
_cell_length_b                   15.481(7)
_cell_length_c                   17.646(10)
_cell_measurement_reflns_used    11187
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1832.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1440P)^2^+5.2761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2738
_reflns_number_gt                4491
_reflns_number_total             6389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol101746d_si_004.cif
_cod_data_source_block           s-bithio
_cod_original_cell_volume        1832.1(15)
_cod_original_formula_sum        'C40.50 H25 B Cl N3 O S6'
_cod_database_code               1503449