Functional helquats: helical cationic dyes with marked, switchable chiroptical properties in the visible region.
Reyes-Gutiérrez, Paul E; Jirásek, Michael; Severa, Lukáš; Novotná, Pavlína; Koval, Dušan; Sázelová, Petra; Vávra, Jan; Meyer, Andreas; Císařová, Ivana; Šaman, David; Pohl, Radek; Štěpánek, Petr; Slavíček, Petr; Coe, Benjamin J.; Hájek, Miroslav; Kašička, Václav; Urbanová, Marie; Teplý, Filip; Chemical communications (Cambridge, England) 51 (2015) 1583–1586; doi:10.1039/c4cc08967g

data_7116241
_publ_section_title
;
 Functional helquats: helical cationic dyes with marked, switchable
 chiroptical properties in the visible region.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1583
_journal_page_last               1586
_journal_paper_doi               10.1039/c4cc08967g
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C24 H26 N2, 2(C F3 O3 S), 0.5(C3 H6 O)'
_chemical_formula_sum            'C27.5 H29 F6 N2 O6.5 S2'
_chemical_formula_weight         669.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-20 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.780(2)
_cell_angle_beta                 106.4230(10)
_cell_angle_gamma                101.248(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0232(4)
_cell_length_b                   12.5214(6)
_cell_length_c                   14.3223(6)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.41
_cell_volume                     1463.38(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32985
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0442P)^2^+0.9707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6101
_reflns_number_total             6718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4cc08967g2.cif
_cod_data_source_block           am008_severa_uochb
_cod_depositor_comments
'Adding full bibliography for 7116236--7116249.cif.'
_cod_original_cell_volume        1463.37(11)
_cod_original_formula_sum        'C27.50 H29 F6 N2 O6.50 S2'
_cod_database_code               7116241