Protonated N-Confused Porphyrin Dimer: Formation, Structure, and Guest Binding
Piotr J. Chmielewski; Marta Siczek; Ludmiła Szterenberg; Inorganic Chemistry 50 (2011) 6719–6736; doi:10.1021/ic200742d

data_4325683
_publ_section_title
;
 Protonated N-Confused Porphyrin Dimer: Formation, Structure, and Guest
 Binding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6719
_journal_page_last               6736
_journal_paper_doi               10.1021/ic200742d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C96 H74 N8, 3.59(C H Cl3), C H4 O'
_chemical_formula_sum            'C100.58 H81.58 Cl10.73 N8 O'
_chemical_formula_weight         1798.59
_chemical_name_systematic
3,3-bis(meso-tetratolyl-2-aza-21-carbaporphyrin)
_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                91.38(3)
_cell_angle_beta                 98.78(3)
_cell_angle_gamma                108.92(3)
_cell_formula_units_Z            2
_cell_length_a                   13.600(3)
_cell_length_b                   17.361(4)
_cell_length_c                   20.361(5)
_cell_measurement_reflns_used    21903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.53
_cell_measurement_theta_min      4.65
_cell_volume                     4480(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Xcalibur with Onyx CCD'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52714
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.66
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1863
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         18894
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                11888
_reflns_number_total             18894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200742d_si_002_3.cif
_cod_data_source_block           swi8dc
_cod_original_cell_volume        4481(2)
_cod_database_code               4325683