Multifaceted [36]octaphyrin(1.1.1.1.1.1.1.1): deprotonation-induced switching among nonaromatic, Mobius aromatic, and Huckel antiaromatic species
Won-Young Cha; Takanori Soya; Takayuki Tanaka; Hirotaka Mori; Yongseok Hong; Sangsu Lee; Kyu Hyung Park; Atsuhiro Osuka; Dongho Kim; Chem.Commun. 52 (2016) 6076–; doi:

data_7119052
_publ_section_title
;
 Multifaceted [36]octaphyrin(1.1.1.1.1.1.1.1): deprotonation-induced
 switching among nonaromatic, Mobius aromatic, and Huckel antiaromatic
 species
;
_journal_name_full               Chem.Commun.
_journal_page_first              6076
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C88 H18 F40 N8, 2(C16 H36 N), 2(C2 N)'
_chemical_formula_sum            'C124 H90 F40 N12'
_chemical_formula_weight         2508.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-20 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                88.309(13)
_cell_angle_beta                 76.986(6)
_cell_angle_gamma                82.645(11)
_cell_formula_units_Z            2
_cell_length_a                   16.634(2)
_cell_length_b                   18.391(3)
_cell_length_c                   18.849(3)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      25.26
_cell_volume                     5571.9(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72753
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.433
_diffrn_reflns_theta_min         6.575
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         19776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+14.3473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13683
_reflns_number_total             19776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02051h2.cif
_cod_data_source_block           1229ts
_cod_database_code               7119052
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              51722
_shelx_hkl_checksum              79496