Three-Level Topology Switching in a Molecular Möbius Band
Marcin Stępień; Bartosz Szyszko; Lechosław Latos-Grażyński; Journal of the American Chemical Society 132 (2010) 3140–3152; doi:10.1021/ja909913y

data_4102020
_publ_contact_author_address
;
Wydzial Chemii, Uniwersytet Wroclawski, ul. F. Joliot-Curie 14, 
50-383 Wroclaw, Poland
;
_publ_contact_author_email       ms@wchuwr.pl
_publ_contact_author_fax         +48-71-3282-348
_publ_contact_author_name        'Marcin Stepien'
_publ_contact_author_phone       +48-71-3757-276
_publ_section_title
;
 Three-Level Topology Switching in a Molecular M\"obius Band
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3140
_journal_page_last               3152
_journal_paper_doi               10.1021/ja909913y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
;
C82 H74 N4 2+,(C2 O2 F3 1-)2, 4(C2 H1 O2 F3)
;
_chemical_formula_sum            'C94 H78 F18 N4 O12'
_chemical_formula_weight         1797.60
_chemical_name_systematic
'10,25-Diphenyl-5,15,20,30-tetramesityl-A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)bis(trifluoroacetic acid) salt, tetrakis(trifluoroacetic acid) solvate'
_space_group_IT_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_date
;
'Tue Jul 07 21:02:43 2009'
;
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.38 (release 17-11-2008 CrysAlis171 .NET)
(compiled Nov 17 2008,13:58:09)
SHELXL-97 (Sheldrick, 1997)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.939(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9937(4)
_cell_length_b                   8.5295(3)
_cell_length_c                   32.9024(10)
_cell_measurement_reflns_used    7342
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.4124
_cell_measurement_theta_min      4.2814
_cell_volume                     4205.4(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.38 (release 17-11-2008 CrysAlis171 .NET)
(compiled Nov 17 2008,13:58:09)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.38 (release 17-11-2008 CrysAlis171 .NET)
(compiled Nov 17 2008,13:58:09)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.38 (release 17-11-2008 CrysAlis171 .NET)
(compiled Nov 17 2008,13:58:09)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            33707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'lusterous dark blue'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         12296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                6366
_reflns_number_total             12296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909913y_si_001.cif
_cod_data_source_block           hexatfa
_cod_database_code               4102020