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_7122733
_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'
_chemical_formula_sum            'C37 H30 N5'
_chemical_formula_weight         544.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-12-13
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_audit_update_record
;
2018-01-22 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.965(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0955(8)
_cell_length_b                   12.6286(4)
_cell_length_c                   27.3459(10)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1420
_cell_measurement_theta_min      3.5000
_cell_volume                     5944.4(4)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
  1 omega   28.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000  -30.0000 68

  2 omega   73.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000    0.0000 31

  3 omega   29.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000 -150.0000 75

  4 omega   64.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000 -120.0000 42

  5 omega   88.00  113.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 25

  6 omega  137.00  177.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 40

  7 omega   99.00  168.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 69

  8 omega   55.00  109.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 54

  9 omega   52.00   91.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 39

 10 omega   44.00   95.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 51

 11 omega   48.00   89.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 41

 12 omega   49.00   98.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 49

 13 omega   39.00   76.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 37

 14 omega   34.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000    0.0000 26

 15 omega   42.00   74.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 32

 16 omega   43.00   91.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 48

 17 omega  -31.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000   60.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0772712000
_diffrn_orient_matrix_UB_12      0.0424657000
_diffrn_orient_matrix_UB_13      0.0362861000
_diffrn_orient_matrix_UB_21      -0.0321456000
_diffrn_orient_matrix_UB_22      -0.0100936000
_diffrn_orient_matrix_UB_23      0.0458160000
_diffrn_orient_matrix_UB_31      0.0317239000
_diffrn_orient_matrix_UB_32      -0.1139156000
_diffrn_orient_matrix_UB_33      0.0095454000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11011
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.327
_diffrn_reflns_theta_min         4.342
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64140
_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    1.217
_exptl_crystal_F_000             2296
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0558
_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^)+(0.1091P)^2^+1.8638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4497
_reflns_number_total             5737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08558g2.cif
_cod_data_source_block           20161212-tpa-bm
_cod_database_code               7122733
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 99.77
_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), C42(H42), C30(H30), C3(H3), C6(H6), C26(H26), C29(H29), C32(H32),
 C27(H27), C2(H2), C41(H41), C38(H38), C36(H36), C28(H28), C18(H18), C35(H35),
 C34(H34), C33(H33), C19(H19), C40(H40), C11(H11), C9(H9), C39(H39), C10(H10),
 C13(H13), C16(H16), C12(H12), C17(H17)
;
_shelx_res_checksum              96590
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-12-12
_olex2_submission_special_instructions 'No special instructions were received'