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_7150583
_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            'C100.25 H94.25 Cl9.75 N7 Zn'
_chemical_formula_weight         1808.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-01-20T19:17:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 129.106(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.9230(10)
_cell_length_b                   18.2620(10)
_cell_length_c                   29.8060(10)
_cell_measurement_temperature    100(2)
_cell_volume                     18130(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  MARCCD
_diffrn_measurement_method       'rotating on phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10045
_diffrn_reflns_theta_full        31.61
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  1.0051
_exptl_absorpt_correction_T_min  0.9520
_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    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7524
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         10045
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1236P)^2^+115.3136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2219
_reflns_number_gt                9060
_reflns_number_total             10045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820210a.txt
_cod_data_source_block           finale
_cod_database_code               7150583