Pyridinium 5-aminothiazoles: specific photophysical properties and vapochromism in halogenated solvents
Yamaguchi, Kirara; Murai, Toshiaki; Tsuchiya, Yuki; Miwa, Yohei; Kutsumizu, Shoichi; Sasamori, Takahiro; Tokitoh, Norihiro; RSC Adv. 7 (2017) 18132–; doi:10.1039/C7RA01896G

data_7227930
_publ_section_title
;
 Pyridinium 5-aminothiazoles: specific photophysical properties and
 vapochromism in halogenated solvents
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              18132
_journal_paper_doi               10.1039/C7RA01896G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         (C27H22N3S),(CF3O3S),0.5(C4H8O)
_chemical_formula_sum            'C30 H26 F3 N3 O3.5 S2'
_chemical_formula_weight         605.66
_chemical_name_systematic        5-diphenylamino-2-(4-pyridinium)thiazole?THF
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-01 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.2048(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.6818(13)
_cell_length_b                   7.1241(3)
_cell_length_c                   18.7470(10)
_cell_measurement_reflns_used    40988
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.33
_cell_volume                     5563.5(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics
'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material
'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2014
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40988
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+19.1970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                5162
_reflns_number_total             5995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01896g2.cif
_cod_data_source_block           kya597
_cod_original_formula_sum        'C30 H26 F3 N3 O3.50 S2'
_cod_database_code               7227930