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_4033375
_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            'C20 H21 B F2 N4 O S'
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_cell_angle_gamma                108.376(4)
_cell_formula_units_Z            2
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_cell_length_b                   11.8090(5)
_cell_length_c                   12.1927(8)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.9448
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
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_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_theta_full        69.87
_diffrn_reflns_theta_max         69.87
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    1.868
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_exptl_absorpt_correction_T_min  0.5221
_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    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.40
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_refine_ls_number_reflns         3452
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_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0873P)^2^+0.6036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3205
_reflns_number_total             3452
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo7b02239_si_005.cif
_cod_data_source_block           mpc_304
_cod_depositor_comments
'Adding full bibliography for 4033375--4033378.cif.'
_cod_original_cell_volume        943.87(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4033375