Synthesis, photophysical, electrochemical, and electrochemiluminescent properties of 5,15-bis(9-anthracenyl)porphyrin derivatives
Sooambar, Chloè; Troiani, Vincent; Bruno, Carlo; Marcaccio, Massimo; Paolucci, Francesco; Listorti, Andrea; Belbakra, Abdelhalim; Armaroli, Nicola; Magistrato, Alessandra; De Zorzi, Rita; Geremia, Silvano; Bonifazi, Davide; Organic & Biomolecular Chemistry 7 (2009) 2402–2413; doi:10.1039/b820210a

data_7150584
_publ_section_title
;
 Synthesis, photophysical, electrochemical, and electrochemiluminescent
 properties of 5,15-bis(9-anthracenyl)porphyrin derivatives
;
_journal_issue                   11
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              2402
_journal_page_last               2413
_journal_paper_doi               10.1039/b820210a
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C81 H78 Cl10 N4 Zn'
_chemical_formula_weight         1527.34
_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_date             2009-01-19T19:26:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.522(2)
_cell_angle_beta                 106.688(2)
_cell_angle_gamma                91.036(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0583(4)
_cell_length_b                   15.2181(7)
_cell_length_c                   15.4705(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1835.34(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'rotating on omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5010
_diffrn_reflns_theta_full        58.98
_diffrn_reflns_theta_max         58.98
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    4.18
_exptl_absorpt_correction_T_max  0.5682
_exptl_absorpt_correction_T_min  0.2665
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                3934
_reflns_number_total             5010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820210a.txt
_cod_data_source_block           porfarm2
_cod_original_cell_volume        1835.33(13)
_cod_database_code               7150584