meso-β Dibenzo[a,g]corannulene-Fused Porphyrins.
Ota, Kensuke; Tanaka, Takayuki; Osuka, Atsuhiro; Organic letters 16 (2014) 2974–2977; doi:10.1021/ol501115m

data_1516045
_publ_section_title
;
 meso-\b Dibenzo[a,g]corannulene-Fused Porphyrins.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2974
_journal_page_last               2977
_journal_paper_doi               10.1021/ol501115m
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C94 H86.62 N4 O Zn, C94 H90 N4 O Zn, 1.44(C4 O)'
_chemical_formula_sum            'C96.89 H88.31 N4 O1.72 Zn'
_chemical_formula_weight         1401.62
_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_method           SHELXL-97
_cell_angle_alpha                103.231(16)
_cell_angle_beta                 90.09(2)
_cell_angle_gamma                102.288(5)
_cell_formula_units_Z            4
_cell_length_a                   9.353(4)
_cell_length_b                   21.838(13)
_cell_length_c                   38.554(18)
_cell_measurement_reflns_used    5956
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      27.7
_cell_volume                     7480(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            66134
_diffrn_reflns_theta_full        64.00
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         6.55
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1956
_refine_ls_number_reflns         23688
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1631P)^2^+4.7769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2771
_reflns_number_gt                17834
_reflns_number_total             23688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol501115m_si_004.cif
_cod_data_source_block           131119ot
_cod_depositor_comments
'Adding full bibliography for 1516044--1516046.cif.'
_cod_database_code               1516045