Mechanochromic fluorescence based on a combination of acceptor and bulky donor moieties: tuning emission color and regulating emission change direction
Ishi-i, Tsutomu; Tanaka, Honoka; Youfu, Ryusuke; Aizawa, Naoya; Yasuda, Takuma; Kato, Shin-ichiro; Matsumoto, Taisuke; New Journal of Chemistry 43 (2019) 4998–; doi:10.1039/C8NJ06050A

data_7058208
_publ_section_title
;
 Mechanochromic fluorescence based on a combination of acceptor and bulky
 donor moieties: tuning emission color and regulating emission change
 direction
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4998
_journal_paper_doi               10.1039/C8NJ06050A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '(C31 H23 N3 S), 0.5(C H Cl3)'
_chemical_formula_sum            'C31.5 H23.5 Cl1.5 N3 S'
_chemical_formula_weight         529.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-09-27 deposited with the CCDC.    2019-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.45(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.91(3)
_cell_length_b                   16.129(18)
_cell_length_c                   7.622(8)
_cell_measurement_reflns_used    7140
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      1.95
_cell_volume                     2568(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20331
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.079
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1100.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.47
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1032P)^2^+3.9964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.2814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4267
_reflns_number_total             5767
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8nj06050a2.cif
_cod_data_source_block           ishi-i1611a
_cod_depositor_comments
'Adding full bibliography for 7058206--7058213.cif.'
_cod_database_code               7058208
_shelx_res_checksum              85529