Multi-color mechanochromic luminescence of three polymorphic crystals of a donor‒acceptor-type benzothiadiazole derivative
Ito, Suguru; Nagai, Sayaka; Ubukata, Takashi; Tachikawa, Takashi; CrystEngComm 23 (2021) 5899–5907; doi:10.1039/D1CE00445J

data_7243041
_publ_section_title
;
 Multi-color mechanochromic luminescence of three polymorphic crystals of
 a donor--acceptor-type benzothiadiazole derivative
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5899
_journal_page_last               5907
_journal_paper_doi               10.1039/D1CE00445J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C31 H20 N4 S2'
_chemical_formula_sum            'C31 H20 N4 S2'
_chemical_formula_weight         512.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.132(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.6467(7)
_cell_length_b                   7.9281(2)
_cell_length_c                   20.2852(8)
_cell_measurement_reflns_used    20199
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.11
_cell_measurement_theta_min      4.19
_cell_volume                     2736.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         2.715
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_size_max          0.960
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0913P)^2^+2.0955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4712
_reflns_number_total             5026
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1ce00445j2.cif
_cod_data_source_block           sna283_benzil_thiophene_take2
_cod_depositor_comments
'Adding full bibliography for 7243039--7243041.cif.'
_cod_database_code               7243041
_shelx_res_checksum              94121
_shelx_hkl_checksum              85551
_shelx_fab_checksum              30555