Controllability of dynamic double helices: quantitative analysis of the inversion of a screw-sense preference upon complexation
Katoono, Ryo; Kawai, Shunsuke; Fujiwara, Kenshu; Suzuki, Takanori; Chem. Sci. 6 (2015) 6592–; doi:10.1039/C5SC02614H

data_1529378
_publ_section_title
;
 Controllability of dynamic double helices: quantitative analysis of the
 inversion of a screw-sense preference upon complexation
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6592
_journal_paper_doi               10.1039/C5SC02614H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C87 H75 N4 O4'
_chemical_formula_sum            'C87 H75 N4 O4'
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-06-01 deposited with the CCDC.
2015-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.277(6)
_cell_angle_beta                 99.848(12)
_cell_angle_gamma                100.275(13)
_cell_formula_units_Z            2
_cell_length_a                   11.962(7)
_cell_length_b                   15.810(9)
_cell_length_c                   19.746(10)
_cell_measurement_reflns_used    5490
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.80
_cell_volume                     3572(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0591
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                4520
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_cod_depositor_comments          'Adding full bibliography for 1529378.cif.'
_cod_original_cell_volume        3572(4)
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