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_4033378
_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            'C18 H16 B F2 N3 O S'
_chemical_formula_weight         371.21
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.180(4)
_cell_angle_beta                 73.554(5)
_cell_angle_gamma                72.890(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3172(5)
_cell_length_b                   8.4816(5)
_cell_length_c                   13.2812(7)
_cell_measurement_reflns_used    3889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1275
_cell_measurement_theta_min      3.0829
_cell_volume                     856.29(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_max 26.32
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7275
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.3834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3447
_reflns_number_total             3491
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo7b02239_si_004.cif
_cod_data_source_block           mpc_194
_cod_depositor_comments
'Adding full bibliography for 4033375--4033378.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4033378
_reflns_odcompleteness_iscentric 1