meso-meso Linked Porphyrin-[26]Hexaphyrin-Porphyrin Hybrid Arrays and Their Triply Linked Tapes Exhibiting Strong Absorption Bands in the NIR Region.
Mori, Hirotaka; Tanaka, Takayuki; Lee, Sangsu; Lim, Jong Min; Kim, Dongho; Osuka, Atsuhiro; Journal of the American Chemical Society 137 (2015) 2097–2106; doi:10.1021/ja5130034

data_4123393
_publ_section_title
;
 meso-meso Linked Porphyrin-[26]Hexaphyrin-Porphyrin Hybrid Arrays and
 Their Triply Linked Tapes Exhibiting Strong Absorption Bands in the NIR
 Region.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2097
_journal_page_last               2106
_journal_paper_doi               10.1021/ja5130034
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C150 H118 F20 N14 Ni2, 6.49(C2 H4 Cl2), 2.73(C O)'
_chemical_formula_sum            'C165.71 H143.95 Cl12.98 F20 N14 Ni2 O2.73'
_chemical_formula_weight         3332.55
_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                78.8254(13)
_cell_angle_beta                 78.9164(11)
_cell_angle_gamma                75.3523(12)
_cell_formula_units_Z            2
_cell_length_a                   14.6906(3)
_cell_length_b                   19.7967(4)
_cell_length_c                   28.3779(7)
_cell_measurement_reflns_used    29820
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.03
_cell_volume                     7743.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_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  0.1268
_diffrn_reflns_av_sigmaI/netI    0.2009
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70905
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.3094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Higashi, T. (1995). Program for 
 Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3429
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1970
_refine_ls_number_reflns         23825
_refine_ls_number_restraints     695
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.3301
_refine_ls_R_factor_gt           0.1280
_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^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3748
_reflns_number_gt                5261
_reflns_number_total             23825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5130034_si_005.cif
_cod_data_source_block           30503hm
_cod_depositor_comments
'Adding full bibliography for 4123391--4123395.cif.'
_cod_database_code               4123393