Modulating Room-Temperature Phosphorescence through the Synergistic Effect of Heavy-Atom Effect and Halogen Bonding
Lai, Liming; Fang, Bing; Fan, Mingyu; Cheng, Wenyu; Yin, Meizhen; The Journal of Physical Chemistry C  (2021) –; doi:10.1021/acs.jpcc.1c04989

data_1564197
_publ_section_title
;
 Modulating Room-Temperature Phosphorescence through the Synergistic
 Effect of Heavy-Atom Effect and Halogen Bonding
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.1c04989
_journal_year                    2021
_chemical_formula_moiety         'C19 H12 N2'
_chemical_formula_sum            'C19 H12 N2'
_chemical_formula_weight         268.31
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
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_cell_length_c                   20.3539(16)
_cell_measurement_reflns_used    2729
_cell_measurement_temperature    110(3)
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_computing_cell_refinement
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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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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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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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'A short history of SHELX (Sheldrick, 2007)/Bruker'
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;
  1 omega  -33.00   28.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -57.0000 -120.0000 61

  2 omega  -11.00   21.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000 -180.0000 32

  3 omega  -48.00   44.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -77.0000   30.0000 92

  4 omega  -31.00   -4.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -57.0000   90.0000 27

  5 omega    3.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   57.0000  -30.0000 66

  6 omega   35.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  178.0000    0.0000 26

  7 omega   -8.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   77.0000  150.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0787107000
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_diffrn_orient_matrix_UB_22      0.0819784000
_diffrn_orient_matrix_UB_23      0.0065312000
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_diffrn_orient_matrix_UB_32      -0.0209402000
_diffrn_orient_matrix_UB_33      0.0296744000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0635
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65671
_exptl_absorpt_correction_type   multi-scan
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0891
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+3.3150P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                4279
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp1c04989_si_002.cif
_cod_data_source_block           exp_6443
_cod_original_cell_volume        1383.44(16)
_cod_database_code               1564197
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
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