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_1508146
_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, 3.5(C2 H3 N)'
_chemical_formula_sum            'C71 H74.5 N5.5 O20'
_chemical_formula_weight         1324.86
_chemical_name_common            OP8NO2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.1258(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.4650(5)
_cell_length_b                   13.3084(2)
_cell_length_c                   20.9193(4)
_cell_measurement_reflns_used    50065
_cell_measurement_temperature    200
_cell_measurement_theta_max      68.215
_cell_measurement_theta_min      3.415
_cell_volume                     6615.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'ORTEP-3 fow Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w-scan
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60051
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.8993
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Numabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
Independent reflections 11975
Friedel pairs 5635
;
_refine_ls_abs_structure_Flack   -0.01(14)
_refine_ls_extinction_coef       0.00024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         11975
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                9014
_reflns_number_total             11975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.900-s3.cif
_cod_data_source_block           OP8NO2
_cod_original_cell_volume        6615.2(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1508146