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_7227931
_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         '(C27 H22 N3 S1),(C1 F3 O3 S1)'
_chemical_formula_sum            'C28 H22 F3 N3 O3 S2'
_chemical_formula_weight         569.60
_chemical_name_systematic        5-diphenylamino-2-(4-pyridinium)thiazole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-02-01 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                83.2770(10)
_cell_angle_beta                 84.6600(10)
_cell_angle_gamma                73.9710(10)
_cell_formula_units_Z            2
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_cell_length_b                   9.8932(2)
_cell_length_c                   19.2696(4)
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      1.066
_cell_volume                     1297.57(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_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35355
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.170
_diffrn_reflns_theta_min         1.066
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.969
_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    1.458
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
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_exptl_transmission_factor_min   0.969
_refine_diff_density_max         1.012
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6976
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_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+1.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5997
_reflns_number_total             6976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra01896g2.cif
_cod_data_source_block           pyme
_cod_database_code               7227931
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              49173