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_1508145
_publ_section_title
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 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 Br2 O16'
_chemical_formula_sum            'C64 H64 Br2 O16'
_chemical_formula_weight         1248.97
_chemical_name_common            OP8Br
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 90.557(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6299(7)
_cell_length_b                   22.0132(9)
_cell_length_c                   17.1801(12)
_cell_measurement_reflns_used    18319
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      3.0081
_cell_volume                     5532.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43418
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCORR
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         12586
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0723P)^2^+3.8300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                11080
_reflns_number_total             12586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.900-s2.cif
_cod_data_source_block           op8br
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1508145