Cyclic 2,12-porphyrinylene nanorings as a porphyrin analogue of cycloparaphenylenes.
Jiang, Hua-Wei; Tanaka, Takayuki; Mori, Hirotaka; Park, Kyu Hyung; Kim, Dongho; Osuka, Atsuhiro; Journal of the American Chemical Society 137 (2015) 2219–2222; doi:10.1021/ja513102m

data_4123405
_publ_section_title
;
 Cyclic 2,12-porphyrinylene nanorings as a porphyrin analogue of
 cycloparaphenylenes.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2219
_journal_page_last               2222
_journal_paper_doi               10.1021/ja513102m
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '0.5(C240 H250 N20 Ni5), 0.74(C H Cl3)'
_chemical_formula_sum            'C120.74 H125.74 Cl2.22 N10 Ni2.5'
_chemical_formula_weight         1942.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 115.111(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.63(2)
_cell_length_b                   36.90(3)
_cell_length_c                   29.71(2)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      67.4
_cell_measurement_theta_min      30.9
_cell_volume                     28421(4)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83085
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         6.49
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8223
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         22289
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1152
_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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3110
_refine_ls_wR_factor_ref         0.3422
_reflns_number_gt                13271
_reflns_number_total             22289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja513102m_si_004.cif
_cod_data_source_block           40115j
_cod_depositor_comments
'Adding full bibliography for 4123405--4123407.cif.'
_cod_original_cell_volume        28425(39)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C120.74 H125.74 Cl2.22 N10 Ni2.50'
_cod_database_code               4123405