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_1516046
_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         'C92.23 H88.68 N4 O Zn, C3 H7 O, 0.77(C H3)'
_chemical_formula_sum            'C96 H98 N4 O2 Zn'
_chemical_formula_weight         1405.15
_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                75.421(9)
_cell_angle_beta                 83.382(12)
_cell_angle_gamma                87.1181(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7687(11)
_cell_length_b                   15.6035(15)
_cell_length_c                   26.497(2)
_cell_measurement_reflns_used    3965
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.3
_cell_volume                     3881.8(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 5.8140
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48598
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         6.55
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         13160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+3.9588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                12067
_reflns_number_total             13160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol501115m_si_002.cif
_cod_data_source_block           31222ot
_cod_depositor_comments
'Adding full bibliography for 1516044--1516046.cif.'
_cod_original_cell_volume        3881.8(6)
_cod_database_code               1516046