Highly Efficient Luminescent Benzoylimino Derivative and Fluorescent Probe for Oxygen Sensor from a Photo-Chemical Reaction of Imidazole
Yu, Yue; Zhao, Ruiyang; Zhou, Changjiang; Sun, XIaoyi; Wang, Shizhao; Gao, Yu; Li, Weijun; Lu, Ping; Yang, Bing; Zhang, Cheng; Chemical Communications  (2018) –; doi:10.1039/C8CC08558G

data_7122734
_publ_section_title
;
 Highly Efficient Luminescent Benzoylimino Derivative and Fluorescent
 Probe for Oxygen Sensor from a Photo-Chemical Reaction of Imidazole
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08558G
_journal_year                    2018
_chemical_formula_moiety         'C39 H29 N3 O2'
_chemical_formula_sum            'C39 H29 N3 O2'
_chemical_formula_weight         571.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-12-13
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Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
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_audit_update_record
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2018-01-22 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.478(9)
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_cell_formula_units_Z            2
_cell_length_a                   8.2965(9)
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_cell_length_c                   14.7393(14)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9410
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
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;
  1 omega   43.00   90.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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  2 omega   18.00   54.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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  3 omega    9.00   38.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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  4 omega   70.00  104.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   57.0000   90.0000 34

  5 omega   18.00   98.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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  6 omega   -2.00   76.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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  7 omega   10.00  103.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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  8 omega   41.00   66.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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  9 omega   54.00  104.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   57.0000    0.0000 50

 10 omega   76.00  107.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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 11 omega   70.00  103.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   38.0000  150.0000 33

 12 omega   39.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   60.0000 70

 13 omega   39.00   80.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 41

 14 omega   41.00  117.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 76

 15 omega   94.00  157.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 63

 16 omega  106.00  176.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 70

 17 omega   44.00   92.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 48

 18 omega   62.00   88.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 26

 19 omega   63.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 46

 20 omega  111.00  174.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 63

 21 omega   50.00   91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 41

 22 omega   81.00  107.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 26

 23 omega   53.00   91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 38

 24 omega   40.00   96.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 56

 25 omega  103.00  128.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 25

 26 omega   39.00   65.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 26

 27 omega   46.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 70

 28 omega  106.00  168.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9752
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_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.619
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             600
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_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1712P)^2^+0.1042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           20161212-tpa-bm-or
_cod_database_code               7122734
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C3(H3), C2(H2), C16(H16), C34(H34), C22(H22), C28(H28),
 C26(H26), C38(H38), C32(H32), C25(H25), C23(H23), C20(H20), C37(H37), C36(H36),
  C19(H19), C31(H31), C35(H35), C30(H30), C40(H40), C42(H42), C17(H17),
 C18(H18), C24(H24), C29(H29), C39(H39), C43(H43), C0AA(H0AA)
;
_shelx_res_checksum              65847
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-12-12
_olex2_submission_special_instructions 'No special instructions were received'