Visible light activated BINOL-derived chiroptical switches based on boron integrated hydrazone complexes
van Vliet, Sven; Alachouzos, Georgios; de Vries, Folkert; Pfeifer, Lukas; Feringa, Ben L.; Chemical Science 13 (2022) 9713–9718; doi:10.1039/D2SC03518A

data_1567448
_publ_section_title
;
 Visible light activated BINOL-derived chiroptical switches based on boron
 integrated hydrazone complexes
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9713
_journal_page_last               9718
_journal_paper_doi               10.1039/D2SC03518A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C40 H28 B Cl2 N3 O2'
_chemical_formula_weight         664.36
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-06-22 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3750(4)
_cell_length_b                   6.5182(2)
_cell_length_c                   18.2995(6)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.37
_cell_measurement_theta_min      2.44
_cell_volume                     1578.73(9)
_computing_cell_refinement       'Bruker SAINT 8.37A'
_computing_data_collection       'Bruker APEX3 V2016.1-0'
_computing_data_reduction        'Bruker SAINT 8.37A'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31206
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.389
_diffrn_reflns_theta_min         2.440
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            clear_dark_red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 2513 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.081(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+1.0123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                5982
_reflns_number_total             6297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03518a2.cif
_cod_data_source_block           LP18028_xprep_a
_cod_depositor_comments
'Adding full bibliography for 1567447--1567448.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1567448
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              80147