Intense Redox-Driven Chiroptical Switching with a 580 mV Hysteresis Actuated Through Reversible Dimerization of an Azoniahelicene
Brandt, Jochen; Pospisil, Lubomir; Bednárová, Lucie; Correa da Costa, Rosenildo; White, Andrew J. P.; Mori, Tadashi; Teply, Filip; Fuchter, Matthew; Chem. Commun.  (2017) –; doi:10.1039/C7CC04903J

data_7120469
_publ_section_title
;
 Intense Redox-Driven Chiroptical Switching with a 580&#x00A0;mV
 Hysteresis Actuated Through Reversible Dimerization of an Azoniahelicene
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04903J
_journal_year                    2017
_chemical_formula_moiety         'C26 H18 N, B F4'
_chemical_formula_sum            'C26 H18 B F4 N'
_chemical_formula_weight         431.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-15 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.682(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6327(3)
_cell_length_b                   15.2299(3)
_cell_length_c                   11.7369(3)
_cell_measurement_reflns_used    8109
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2820
_cell_measurement_theta_min      2.8991
_cell_volume                     2001.97(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15622
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.432
_diffrn_reflns_theta_min         3.912
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       blocks
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
; 
 Flack x determined using 2547 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.05(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+0.3804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.1997
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.810
_reflns_number_gt                6599
_reflns_number_total             7181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04903j2.cif
_cod_data_source_block           P-2
_cod_original_cell_volume        2001.98(9)
_cod_database_code               7120469
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38479
_shelx_hkl_checksum              27322