Efficient 8-oxyquinolinato emitters based on a 9,10-dihydro-9,10-diboraanthracene scaffold for applications in optoelectronic devices
Krzysztof Durka; Ireneusz Glowacki; Sergiusz Lulinski; Beata Luszczynska; Jaromir Smetek; Pawel Szczepanik; Janusz Serwatowski; Urszula E. Wawrzyniak; Grzegorz Wesela-Bauman; Ewelina Witkowska; Gabriela Wiosna-Salyga; Krzysztof Wozniak; Journal of Materials Chemistry C 3 (2015) 1354–1364; doi:10.1039/C4TC02350A

data_7234043
_publ_section_title
;
 Efficient 8-oxyquinolinato emitters based on a
 9,10-dihydro-9,10-diboraanthracene scaffold for applications in
 optoelectronic devices
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1354
_journal_page_last               1364
_journal_paper_doi               10.1039/C4TC02350A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C26 H16 B2 N2 O2 S2'
_chemical_formula_sum            'C26 H16 B2 N2 O2 S2'
_chemical_formula_weight         474.15
_chemical_melting_point          360.7
_chemical_name_systematic
;
 4,8-bis(8-oxyquinolinato)-4,8-Dihydro-p-diborino[2,3-b:5,6-b']dithiophene
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.99(2)
_cell_angle_beta                 101.30(1)
_cell_angle_gamma                113.32(1)
_cell_formula_units_Z            1
_cell_length_a                   7.9127(4)
_cell_length_b                   9.3250(4)
_cell_length_c                   9.8060(4)
_cell_measurement_reflns_used    622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.157
_cell_measurement_theta_min      4.020
_cell_volume                     644.76(9)
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction
;
 SAINT intergration software, Bruker AXS
 SORTAV, R. H. Blessing, Acta Cryst., 1995, A51, 33
;
_computing_structure_refinement
;
 SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112
;
_computing_structure_solution
;
 SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEXII CCD camera'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'X-axis to radiation source'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13958
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R. H. Blessing, Cryst. Rev., 1987, 1, 3
 R. H. Blessing, J. Appl. Cryst., 1989, 22, 396
;
_diffrn_reflns_theta_full        32.77
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R. H. Blessing, Acta Cryst., 1995, A51, 33
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             244
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0598
_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^)+(0.1102P)^2^+0.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                2948
_reflns_number_total             2992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000006.cif
_cod_data_source_block           PCOD1000006
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234043