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_4325682
_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 H78 N8, 9.2(C H Cl3), 2(H2 O), 4Cl'
_chemical_formula_sum            'C105.2 H91.2 Cl31.6 N8 O2'
_chemical_formula_weight         2619.68
_chemical_name_systematic
'3,3-bis(meso-tetratolyl-2-aza-21-carbaporphyrin) tetrahydrochloride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.170(6)
_cell_length_b                   17.695(6)
_cell_length_c                   40.55(3)
_cell_measurement_reflns_used    14327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      4.0
_cell_volume                     12289(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            30262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlis RED (Oxford Diffraction, 2007)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             5326
_exptl_crystal_size_max          0.859
_exptl_crystal_size_mid          0.615
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         10712
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+181.0988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                9126
_reflns_number_total             10712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200742d_si_002_2.cif
_cod_data_source_block           swi20ap
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C105.20 H91.20 Cl31.60 N8 O2'
_cod_database_code               4325682