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_7109410
_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            'C44 H22 N4 Zn'
_chemical_formula_weight         672.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.647(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.010(4)
_cell_length_b                   13.436(6)
_cell_length_c                   26.359(11)
_cell_measurement_temperature    120(2)
_cell_volume                     2812(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.1366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14366
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.7333
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0338P)^2^+10.0972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                3447
_reflns_number_total             6011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42831a.txt
_cod_data_source_block           gusa4
_cod_database_code               7109410