Effects of π-conjugation on the solid-state photoresponsive coloring behavior of bipyridine-boronium complexes.
Yoshino, Junro; Hirono, Yoshito; Akahane, Ryota; Higuchi, Hiroyuki; Hayashi, Naoto; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 19 (2020) 1517–1521; doi:10.1039/d0pp00296h

data_1559180
_publ_section_title
;
 Effects of \p-conjugation on the solid-state photoresponsive coloring
 behavior of bipyridine-boronium complexes.
;
_journal_issue                   11
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1517
_journal_page_last               1521
_journal_paper_doi               10.1039/d0pp00296h
_journal_volume                  19
_journal_year                    2020
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety
'C26 H26 B1 N2 O2 1+, C1 F3 O3 S1 1-, 2(C1 H1 Cl3)'
_chemical_formula_sum            'C29 H28 B Cl6 F3 N2 O5 S'
_chemical_formula_weight         797.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   30.1054(6)
_cell_length_b                   10.64028(19)
_cell_length_c                   10.64427(19)
_cell_measurement_reflns_used    33409
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      4.16
_cell_volume                     3409.68(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38483
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.140
_diffrn_reflns_theta_min         4.407
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.683
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/hexane'
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.474
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details
;
 Flack x determined using 2344 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0934P)^2^+0.2561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5775
_reflns_number_total             6220
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0pp00296h2.cif
_cod_data_source_block           df4bpybbnotf
_cod_depositor_comments
'Adding full bibliography for 1559177--1559181.cif.'
_cod_database_code               1559180
_shelx_res_checksum              87785