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_4123406
_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         'C144 H150 Cl0 N12 Ni3'
_chemical_formula_sum            'C144 H150 Cl0 N12 Ni3'
_chemical_formula_weight         2224.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.4896(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5736(4)
_cell_length_b                   29.4153(5)
_cell_length_c                   25.8483(5)
_cell_measurement_reflns_used    42155
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.00
_cell_volume                     16263.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_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  0.1136
_diffrn_reflns_av_sigmaI/netI    0.1663
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            157244
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Higashi, T. (1995). Program for 
 Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1440
_refine_ls_number_reflns         26093
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1982
_refine_ls_R_factor_gt           0.0934
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                9213
_reflns_number_total             26093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja513102m_si_002.cif
_cod_data_source_block           30321hj
_cod_depositor_comments
'Adding full bibliography for 4123405--4123407.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4123406