N,O π-Conjugated 4-Substituted 1,3-Thiazole BF<sub>2</sub> Complexes: Synthesis and Photophysical Properties.
Potopnyk, Mykhaylo A.; Lytvyn, Roman; Danyliv, Yan; Ceborska, Magdalena; Bezvikonnyi, Oleksandr; Volyniuk, Dmytro; Gražulevičius, Juozas Vidas; The Journal of organic chemistry 83 (2018) 1095–1105; doi:10.1021/acs.joc.7b02239

data_4033377
_publ_section_title
;
 N,O \p-Conjugated 4-Substituted 1,3-Thiazole BF<sub>2</sub> Complexes:
 Synthesis and Photophysical Properties.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1095
_journal_page_last               1105
_journal_paper_doi               10.1021/acs.joc.7b02239
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C12 H16 B F2 N3 O S'
_chemical_formula_weight         299.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.997(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.401(2)
_cell_length_b                   11.8913(16)
_cell_length_c                   7.4972(9)
_cell_measurement_reflns_used    1503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.7176
_cell_measurement_theta_min      3.7139
_cell_volume                     1260.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4760
_diffrn_reflns_theta_full        69.85
_diffrn_reflns_theta_max         69.85
_diffrn_reflns_theta_min         4.86
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9061
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.349
_refine_ls_extinction_coef       0.018(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   3.524
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2333
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      3.433
_refine_ls_R_factor_all          0.3326
_refine_ls_R_factor_gt           0.3209
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7044
_refine_ls_wR_factor_ref         0.7156
_reflns_number_gt                2059
_reflns_number_total             2333
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo7b02239_si_002.cif
_cod_data_source_block           mp_1_1
_cod_depositor_comments
'Adding full bibliography for 4033375--4033378.cif.'
_cod_database_code               4033377