Chiroptical molecular propellers based on hexakis(phenylethynyl)benzene through the complexation-induced intramolecular transmission of local point chirality.
Katoono, Ryo; Kusaka, Keiichi; Kawai, Shunsuke; Tanaka, Yuki; Hanada, Keisuke; Nehira, Tatsuo; Fujiwara, Kenshu; Suzuki, Takanori; Organic & biomolecular chemistry 12 (2014) 9532–9538; doi:10.1039/c4ob01601g

data_7154017
_publ_section_title
;
 Chiroptical molecular propellers based on hexakis(phenylethynyl)benzene
 through the complexation-induced intramolecular transmission of local
 point chirality.
;
_journal_issue                   47
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9532
_journal_page_last               9538
_journal_paper_doi               10.1039/c4ob01601g
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C51 H49 Cl3 N2 O2'
_chemical_formula_sum            'C51 H49 Cl3 N2 O2'
_chemical_formula_weight         828.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.651(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.1583(18)
_cell_length_b                   28.871(5)
_cell_length_c                   14.242(3)
_cell_measurement_reflns_used    8683
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.08
_cell_volume                     4573.0(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SAPI91 (Fan Hai-Fu, 1991)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27807
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1744.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.970
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1139
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3462
_reflns_number_gt                6235
_reflns_number_total             8591
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ob01601g2.cif
_cod_data_source_block           120207r
_cod_depositor_comments
'Adding full bibliography for 7154017--7154018.cif.'
_cod_original_cell_volume        4573.1(13)
_cod_database_code               7154017