Photophysical properties of 4-(5-methylthiophen-2-yl)pyridinium‒cyclic enolate betaine dyes tuned by control of twisted intramolecular transfer
Hayashi, Yuichiro; Suzuki, Naoya; Maeda, Takeshi; Fujiwara, Hideki; Yagi, Shigeyuki; New Journal of Chemistry 45 (2021) 9770–9779; doi:10.1039/D1NJ00714A

data_7060597
_publ_section_title
;
 Photophysical properties of 4-(5-methylthiophen-2-yl)pyridinium--cyclic
 enolate betaine dyes tuned by control of twisted intramolecular transfer
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9770
_journal_page_last               9779
_journal_paper_doi               10.1039/D1NJ00714A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C20 H9 F5 N2 O3 S'
_chemical_formula_sum            'C20 H9 F5 N2 O3 S'
_chemical_formula_weight         452.35
_chemical_name_systematic
4-(4-(5-Methylthiophen-2-yl)pyridin-1-ium-1-yl)-2,5-dioxo-1-(perfluorophenyl)-2,5-dihydro-1H-pyrrol-3-olate
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-09-11
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.502(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.9055(9)
_cell_length_b                   7.1059(4)
_cell_length_c                   16.6403(11)
_cell_measurement_reflns_used    12178
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.13
_cell_volume                     1803.3(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16479
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.128
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2954
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    2.7396    1.6616    1.8911
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0482
_reflns_d_resolution_high        0.7707
_reflns_number_gt                2954
_reflns_number_total             4116
_reflns_threshold_expression     F>2.5\s(F)
_cod_data_source_file            d1nj00714a2.cif
_cod_data_source_block           200910-TPB-4
_cod_depositor_comments          'Adding full bibliography for 7060597.cif.'
_cod_database_code               7060597