Oxidized forms of a tripyrrane: alpha-tripyrrinone, beta-tripyrrinone and a C2 symmetric hexapyrrole.
Shin, Ji-Young; Hepperle, Steven S; Patrick, Brian O; Dolphin, David; Chemical communications (Cambridge, England) 34 (2009) 2323–2325; doi:10.1039/b901171b

data_7104368
_publ_section_title
;
 Oxidized forms of a tripyrrane: alpha-tripyrrinone, beta-tripyrrinone
 and a C2 symmetric hexapyrrole.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2323
_journal_page_last               2325
_journal_paper_doi               10.1039/b901171b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C26.5 H10 Cl F10 N3 O'
_chemical_formula_weight         611.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 93.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.240(10)
_cell_length_b                   23.151(9)
_cell_length_c                   7.016(2)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.25
_cell_volume                     4743(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13171
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00087(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         13171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+40.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2458
_reflns_number_gt                7238
_reflns_number_total             13171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901171b.txt
_cod_data_source_block           c2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26.50 H10 Cl F10 N3 O'
_cod_database_code               7104368