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_4033376
_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            'C16 H18 B Cl2 F2 N3 O3 S'
_chemical_formula_weight         452.10
_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                 99.231(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0645(3)
_cell_length_b                   21.7182(8)
_cell_length_c                   12.3999(5)
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6320
_cell_measurement_theta_min      3.6083
_cell_volume                     1877.86(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.966
_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
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6453
_diffrn_reflns_theta_full        71.78
_diffrn_reflns_theta_max         71.78
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    4.552
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.4630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      2.011
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1373
_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          0.4048
_refine_ls_wR_factor_ref         0.4125
_reflns_number_gt                3324
_reflns_number_total             3557
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo7b02239_si_003.cif
_cod_data_source_block           mpc_2017_3
_cod_depositor_comments
'Adding full bibliography for 4033375--4033378.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4033376