C-Fused Norrole: A Fused Corrole Isomer Bearing a N,C-Linked Bipyrrole Unit
Motoki Toganoh; Yasunori Kawabe; Hiroyuki Furuta; Journal of Organic Chemistry 76 (2011) 7618–7622; doi:10.1021/jo2014017

data_4026590
_publ_section_title
;
 C-Fused Norrole: A Fused Corrole Isomer Bearing a N,C-Linked Bipyrrole
 Unit
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7618
_journal_page_last               7622
_journal_paper_doi               10.1021/jo2014017
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C37 H9 F15 N4, C2 H3 N'
_chemical_formula_sum            'C39 H12 F15 N5'
_chemical_formula_weight         835.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 104.131(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.206(18)
_cell_length_b                   8.077(10)
_cell_length_c                   29.35(4)
_cell_measurement_reflns_used    4936
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      2.8625
_cell_volume                     3266(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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           ' MoKa'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1972
_diffrn_reflns_av_sigmaI/netI    0.1480
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25370
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9713
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.0942P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3171
_refine_ls_wR_factor_ref         0.3758
_reflns_number_gt                2980
_reflns_number_total             5927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2014017_si_002.cif
_cod_data_source_block           C,C-fused_N,C-linked_N-confused_corrole
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4026590