Synthesis and guest recognition ability of 2,3-dimethoxy-1,4-phenylene-containing porphyrinoids.
Ikeda, Chusaku; Sakamoto, Naoya; Nabeshima, Tatsuya; Organic letters 10 (2008) 4601–4604; doi:10.1021/ol801888d

data_1504914
_publ_section_title
;
 Synthesis and guest recognition ability of
 2,3-dimethoxy-1,4-phenylene-containing porphyrinoids.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              4601
_journal_page_last               4604
_journal_paper_doi               10.1021/ol801888d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C72.5 H57.5 Cl10.5 N6 O6'
_chemical_formula_weight         1480.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                101.00(6)
_cell_angle_beta                 108.81(7)
_cell_angle_gamma                104.85(6)
_cell_formula_units_Z            2
_cell_length_a                   14.85(2)
_cell_length_b                   14.88(2)
_cell_length_c                   17.50(3)
_cell_measurement_temperature    120(2)
_cell_volume                     3376(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26847
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.7911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         11868
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2559
_reflns_number_gt                5891
_reflns_number_total             11868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801888d_si_003.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C72.50 H57.50 Cl10.50 N6 O6'
_cod_database_code               1504914