Redox-responsive molecular helices with highly condensed π-clouds.
Ohta, Eisuke; Sato, Hiroyasu; Ando, Shinji; Kosaka, Atsuko; Fukushima, Takanori; Hashizume, Daisuke; Yamasaki, Mikio; Hasegawa, Kimiko; Muraoka, Azusa; Ushiyama, Hiroshi; Yamashita, Koichi; Aida, Takuzo; Nature chemistry 3 (2011) 68–73; doi:10.1038/nchem.900

data_1508147
_publ_section_title
;
 Redox-responsive molecular helices with highly condensed \p-clouds.
;
_journal_issue                   1
_journal_name_full               'Nature chemistry'
_journal_page_first              68
_journal_page_last               73
_journal_paper_doi               10.1038/nchem.900
_journal_volume                  3
_journal_year                    2011
_chemical_formula_moiety         'C64 H64 N2 O20, Sb F6, 2.5(C2 H3 N)'
_chemical_formula_sum            'C69 H71.5 F6 N4.5 O20 Sb'
_chemical_formula_weight         1519.56
_chemical_name_common            OP8NO2+[SbF6-]
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 102.3917(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6264(1)
_cell_length_b                   22.3733(2)
_cell_length_c                   25.1262(3)
_cell_measurement_reflns_used    115921
_cell_measurement_temperature    90
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      1.82
_cell_volume                     6932.65(12)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            114256
_diffrn_reflns_theta_full        31.02
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.95015
_exptl_absorpt_correction_T_min  0.93814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         21990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0803P)^2^+7.4956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                14578
_reflns_number_total             21990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.900-s4.cif
_cod_data_source_block           Radical-SbF6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C69 H71.50 F6 N4.50 O20 Sb'
_cod_database_code               1508147