Emissions from a triphenylamine–benzothiadiazole–monocarbaborane triad and its applications as a fluorescent chemosensor and a white OLED component
Peng, Zhixing; Zhang, Kang; Huang, Zongwei; Wang, Zaibin; Duttwyler, Simon; Wang, Yanguang; Lu, Ping; Journal of Materials Chemistry C 7 (2019) 2430–; doi:10.1039/C8TC06176A

data_7237596
_publ_section_title
;
 Emissions from a triphenylamine--benzothiadiazole--monocarbaborane triad
 and its applications as a fluorescent chemosensor and a white OLED
 component
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2430
_journal_paper_doi               10.1039/C8TC06176A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C31 H20 N4 S'
_chemical_formula_sum            'C31 H20 N4 S'
_chemical_formula_weight         480.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-01
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
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_audit_update_record
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2018-06-20 deposited with the CCDC.
2019-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.171(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2421(5)
_cell_length_b                   25.8803(15)
_cell_length_c                   10.1049(7)
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    119.9
_cell_measurement_theta_max      29.3581
_cell_measurement_theta_min      2.8786
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -44.00   41.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   77.0000  -90.0000 85

  2 omega  -27.00   42.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000 -150.0000 69

  3 omega  -40.00  -14.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  126.0000  155.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0178323000
_diffrn_orient_matrix_UB_12      0.0122588000
_diffrn_orient_matrix_UB_13      0.0581497000
_diffrn_orient_matrix_UB_21      0.0145983000
_diffrn_orient_matrix_UB_22      0.0244355000
_diffrn_orient_matrix_UB_23      -0.0266270000
_diffrn_orient_matrix_UB_31      -0.0742616000
_diffrn_orient_matrix_UB_32      0.0018791000
_diffrn_orient_matrix_UB_33      -0.0310609000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9528
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.884
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3327
_reflns_number_total             4348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06176a2.cif
_cod_data_source_block           20170531_pzx_4_6213
_cod_original_cell_volume        2386.1(2)
_cod_database_code               7237596
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'c10 h10 n2 o8 s1'
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.945
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_shelx_res_checksum              24604
_shelx_hkl_checksum              36654
_olex2_submission_special_instructions 'No special instructions were received'