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_7237364
_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         'C20 H17 N3 O2 S'
_chemical_formula_sum            'C20 H17 N3 O2 S'
_chemical_formula_weight         363.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
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2017-12-29 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3274
_cell_measurement_theta_min      3.1383
_cell_volume                     3409.6(5)
_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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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)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -80.00   15.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000 -120.0000 95

  2 omega  -38.00   59.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000   60.0000 97

  3 omega  -22.00   72.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000 -180.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
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_diffrn_orient_matrix_UB_33      0.0064276000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_l_max       38
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_diffrn_reflns_number            20924
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.145
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60429
_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            red
_exptl_crystal_colour_primary    red
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_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
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_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.1028
_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^)+(0.1462P)^2^+4.8527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3641
_reflns_number_total             6223
_reflns_threshold_expression     'I > 2\s(I)'
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_chemical_oxdiff_formula         'c10 h10 n2 o8 s1'
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_shelx_estimated_absorpt_t_min   0.906
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), N6(H6), C24(H24), C25(H25), C28(H28), C29(H29),
 C31(H31), C32(H32), C35(H35), C36(H36), C38(H38), C39(H39)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C40(H40A,H40B,
 H40C)
;
_shelx_res_checksum              38863
_shelx_hkl_checksum              40980
_olex2_submission_special_instructions 'No special instructions were received'