Synthesis and Characterization of Novel Fused Porphyrinoids Based on Cyclic Carbazole[2]indolones.
Maeda, Chihiro; Yoshioka, Naoki; Organic letters 14 (2012) 2122–2125; doi:10.1021/ol300585v

data_1507603
_publ_section_title
;
 Synthesis and Characterization of Novel Fused Porphyrinoids Based on
 Cyclic Carbazole[2]indolones.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              2122
_journal_page_last               2125
_journal_paper_doi               10.1021/ol300585v
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C48 H45 N3 O2'
_chemical_formula_weight         695.87
_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_method           SHELXL-97
_cell_angle_alpha                116.6655(10)
_cell_angle_beta                 102.6618(10)
_cell_angle_gamma                97.2168(14)
_cell_formula_units_Z            4
_cell_length_a                   13.6171(3)
_cell_length_b                   19.1937(4)
_cell_length_c                   20.4913(6)
_cell_measurement_temperature    93(2)
_cell_volume                     4512.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.1331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75501
_diffrn_reflns_theta_full        59.00
_diffrn_reflns_theta_max         59.00
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         12895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2669
_reflns_number_gt                4345
_reflns_number_total             12895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300585v_si_001.cif
_cod_data_source_block           10812cm
_cod_original_cell_volume        4512.92(19)
_cod_database_code               1507603