Expression of anti-Kasha's emission from amino benzothiadiazole and its utilization for fluorescent chemosensors and organic light emitting materials
Peng, Zhixing; Wang, Zaibin; Huang, Zongwei; Liu, Shaojie; Lu, Ping; Wang, Yanguang; Journal of Materials Chemistry C 6 (2018) 7864–; doi:10.1039/C8TC02416B

data_7237359
_publ_section_title
;
 Expression of anti-Kasha's emission from amino benzothiadiazole and its
 utilization for fluorescent chemosensors and organic light emitting
 materials
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7864
_journal_paper_doi               10.1039/C8TC02416B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C27 H23 N3 O3 S'
_chemical_formula_sum            'C27 H23 N3 O3 S'
_chemical_formula_weight         469.54
_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
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Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
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2017-12-29 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
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_cell_angle_beta                 93.091(8)
_cell_angle_gamma                90
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_cell_length_c                   33.693(3)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3031
_cell_measurement_theta_min      3.2857
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_computing_cell_refinement
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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)
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_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)
;
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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)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 5.1796
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega  -72.00   21.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000    0.0000 93

  2 omega  -90.00   -3.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000  -90.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
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_diffrn_orient_matrix_UB_23      0.0196573000
_diffrn_orient_matrix_UB_31      0.0237499000
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_diffrn_orient_matrix_UB_33      -0.0002968000
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.292
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
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_exptl_crystal_F_000             984
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_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.302
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     358
_refine_ls_number_reflns         4233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1571
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_reflns_number_gt                2761
_reflns_number_total             4233
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_cod_original_cell_volume        2349.8(4)
_cod_database_code               7237359
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_chemical_oxdiff_formula         'c10 h10 n2 o7 s1'
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.931
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-
 FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23),
 C25(H25), C26(H26), C8(H8), C9(H9), C11(H11), C12(H12), C8A(H8A), C9A(H9A),
 C11A(H11A), C12A(H12A)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C13(H13A,H13B,H13C), C13A(H13D,H13E,
 H13F)
;
_shelx_res_checksum              89836
_shelx_hkl_checksum              15723
_olex2_submission_special_instructions 'No special instructions were received'