[22]Porphyrin-(3.1.1.3), a new vinylogous expanded porphyrin system.
Xu, Linlin; Ferrence, Gregory M.; Lash, Timothy D.; Organic letters 8 (2006) 5113–5116; doi:10.1021/ol062043b

data_1506251
_publ_section_title
;
 [22]Porphyrin-(3.1.1.3), a new vinylogous expanded porphyrin system.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5113
_journal_page_last               5116
_journal_paper_doi               10.1021/ol062043b
_journal_volume                  8
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H45 Cl N4 Pd, C H Cl3'
_chemical_formula_sum            'C39 H46 Cl4 N4 Pd'
_chemical_formula_weight         819
_chemical_name_systematic
;
 ?
;
_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_date             2006-07-14T01:44:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.811(2)
_cell_angle_beta                 77.220(2)
_cell_angle_gamma                76.606(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2921(17)
_cell_length_b                   11.3599(19)
_cell_length_c                   17.186(3)
_cell_measurement_reflns_used    4362
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.3505
_cell_measurement_theta_min      2.2215
_cell_measurement_wavelength     0.71073
_cell_volume                     1858.6(5)
_computing_cell_refinement       'SMART (Bruker Analyt. Sys., 1997)'
_computing_data_collection       'SMART (Bruker Analyt. Sys., 1997)'
_computing_data_reduction        'SAINT (Bruker Analyt. Sys., 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4/R4/SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w 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  0.0302
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14865
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL (Bruker Analyt. Sys., 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.128
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7615
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+5.3925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                6284
_reflns_number_total             7615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062043bsi20060903_072428.cif
_cod_data_source_block           isu0510
_cod_database_code               1506251