Novel Core-Modified Expanded Porphyrins with meso-Aryl Substituents: Synthesis, Spectral and Structural Characterization
Seenichamy Jeyaprakash Narayanan; Bashyam Sridevi; Tavarekere K. Chandrashekar; Ashwani Vij; Raja Roy; Journal of the American Chemical Society 121 (1999) 9053–9068; doi:10.1021/ja991472k

data_4116554
_publ_section_title
;
 Novel Core-Modified Expanded Porphyrins with meso-Aryl Substituents:
 Synthesis, Spectral and Structural Characterization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9053
_journal_page_last               9068
_journal_paper_doi               10.1021/ja991472k
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C136 H99 N13 O11 Se4'
_chemical_formula_weight         2407.12
_chemical_name_common            'Se2N4 Rubyrin '
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                91.2480(10)
_cell_angle_beta                 112.8150(10)
_cell_angle_gamma                90.3680(10)
_cell_formula_units_Z            2
_cell_length_a                   16.8453(3)
_cell_length_b                   17.1105(2)
_cell_length_c                   21.2573(3)
_cell_measurement_temperature    298(2)
_cell_volume                     5645.58(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19762
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.948823
_exptl_absorpt_correction_T_min  0.720472
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'greenish black'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         11511
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+10.5181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                7597
_reflns_number_total             11511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja991472k_3.cif
_cod_data_source_block           JA991472K-123
_cod_original_cell_volume        5645.58(14)
_cod_database_code               4116554