A doubly 2,6-pyridylene-bridged porphyrin-perylene-porphyrin triad
Shin Ikeda; Naoki Aratani; Atsuhiro Osuka; Chem.Commun. 48 (2012) 4317–; doi:10.1039/c2cc30966a

data_7107599
_publ_section_title
;
 A doubly 2,6-pyridylene-bridged porphyrin-perylene-porphyrin triad
;
_journal_name_full               Chem.Commun.
_journal_page_first              4317
_journal_paper_doi               10.1039/c2cc30966a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C164 H160 N12 Ni2'
_chemical_formula_sum            'C164 H160 N12 Ni2'
_chemical_formula_weight         2416.46
_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                113.2820(8)
_cell_angle_beta                 98.5654(9)
_cell_angle_gamma                95.3241(9)
_cell_formula_units_Z            4
_cell_length_a                   20.6104(4)
_cell_length_b                   28.4361(5)
_cell_length_c                   32.8677(6)
_cell_measurement_reflns_used    72608
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      2.99
_cell_volume                     17251.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.2340
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            165003
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.8374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Higashi, T. (1995).
Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3190
_refine_ls_number_reflns         49820
_refine_ls_number_restraints     2694
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.2603
_refine_ls_R_factor_gt           0.0971
_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^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                9920
_reflns_number_total             49820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30966a.txt
_cod_data_source_block           10616ik
_cod_database_code               7107599