Efficient and versatile mechanochromic luminescence of phenanthroimidazolylbenzothiadiazoles: tricolor switching and directional control over the chromism
Nagai, Sayaka; Yamashita, Maho; Tachikawa, Takashi; Ubukata, Takashi; Asami, Masatoshi; Ito, Suguru; Journal of Materials Chemistry C 7 (2019) 4988–; doi:10.1039/C9TC00157C

data_7237712
_publ_section_title
;
 Efficient and versatile mechanochromic luminescence of
 phenanthroimidazolylbenzothiadiazoles: tricolor switching and directional
 control over the chromism
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4988
_journal_paper_doi               10.1039/C9TC00157C
_journal_volume                  7
_journal_year                    2019
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C34 H19 F3 N4 S'
_chemical_formula_sum            'C34 H19 F3 N4 S'
_chemical_formula_weight         572.61
_chemical_melting_point          502.4(4)
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-12-22 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.1817(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.20299(16)
_cell_length_b                   15.8241(2)
_cell_length_c                   16.8045(3)
_cell_measurement_reflns_used    17534
_cell_measurement_temperature    223
_cell_measurement_theta_max      76.79
_cell_measurement_theta_min      3.82
_cell_volume                     2708.96(7)
_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      223
_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  0.0668
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28440
_diffrn_reflns_point_group_measured_fraction_full 0.831
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.840
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.132
_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    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1390P)^2^+0.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.662
_reflns_Friedel_fraction_max     0.660
_reflns_number_gt                7832
_reflns_number_total             8231
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9tc00157c2.cif
_cod_data_source_block           sna111
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '501.95-502.75' was changed
to '502.4(4)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237712
_shelx_res_checksum              13301
_shelx_hkl_checksum              86213