Multiply-fused porphyrins-effects of extended pi-conjugation on the optical and electrochemical properties
Tomoya Ishizuka; Yuta Saegusa; Yoshihito Shiota; Kazuhisa Ohtake; Kazunari Yoshizaw; Takahiko Kojima; Chem.Commun. 49 (2013) 5939–; doi:10.1039/c3cc42831a

data_7109408
_publ_section_title
;
 Multiply-fused porphyrins-effects of extended pi-conjugation on the
 optical and electrochemical properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              5939
_journal_paper_doi               10.1039/c3cc42831a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C48 H34 N4 O Zn'
_chemical_formula_weight         748.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.598(4)
_cell_angle_beta                 108.215(4)
_cell_angle_gamma                99.610(4)
_cell_formula_units_Z            2
_cell_length_a                   10.995(3)
_cell_length_b                   13.281(4)
_cell_length_c                   13.404(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1823.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9815
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.8938
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+7.8885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2244
_reflns_number_gt                5430
_reflns_number_total             7626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42831a.txt
_cod_data_source_block           gusa9_2
_cod_original_cell_volume        1823.3(9)
_cod_database_code               7109408